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 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01530 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01530 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01060 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 0.645248E-01 -0.988731E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145950E+00 -0.123302E+00 -0.671937E+00 -0.528777E+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 0.196253E-01 -0.297583E-01 0.111435E-01 -0.124092E-01 0 2 0 1 -0.374418E-01 0.522705E-01 0.498772E-01 -0.420774E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95327 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04436 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07116 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21181 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 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468531E+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 0.331956E-01 -0.641735E-01 0.215736E-01 -0.168577E-01 0 2 0 2 -0.902674E-01 0.173730E+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 = 0.1 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 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 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 15 721 4 allocate phsc 0.0 MB dimensions 721 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.00000 3106 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140937 -6.5140869 -6.5140714 -6.5140660 -6.5119974 -6.5119946 -6.5116834 -6.5116792 -6.5045891 -6.5045887 -6.5045262 -6.5045109 -5.7619328 -5.7619320 -3.3037151 -3.3037136 -3.2772427 -3.2772415 -3.2565351 -3.2565345 -1.5162613 -1.5161750 -1.5102548 -1.5102260 -1.5084994 -1.5083105 -1.5054804 -1.5053489 -1.5037572 -1.5036919 -1.5024326 -1.5022951 -1.5020061 -1.5019878 -1.5012378 -1.5012279 -1.4993330 -1.4992512 -1.4968314 -1.4967110 -0.2548826 -0.2309948 -0.1011545 -0.0901069 0.1952165 0.2079628 0.4003074 0.4403248 0.4970426 0.4976788 0.4990493 0.5038477 0.5080260 0.5104777 0.5176130 0.5229203 0.5538252 0.5568973 0.7550823 0.7730888 0.8474816 0.8531872 0.8804010 0.8863179 0.9813011 0.9846652 0.9945604 1.0197422 1.1412238 1.1519454 1.1822077 1.1886706 1.3196380 1.3366709 1.4145200 1.4246538 1.4625768 1.4776339 1.4956195 1.5563869 1.6331078 1.6355455 1.6702351 1.6917638 1.7278440 1.7870203 1.8208947 1.8461892 1.8599824 1.8654046 1.9061565 1.9217066 1.9285962 1.9308382 1.9527886 1.9803631 1.9889790 1.9910886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3303.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.02222 3107 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140859 -6.5140725 -6.5140650 -6.5119973 -6.5119942 -6.5116829 -6.5116782 -6.5045888 -6.5045880 -6.5045243 -6.5045103 -5.7619325 -5.7619317 -3.3037204 -3.3037195 -3.2772420 -3.2772409 -3.2565345 -3.2565339 -1.5162049 -1.5161274 -1.5102314 -1.5101687 -1.5085209 -1.5083282 -1.5054952 -1.5053472 -1.5037354 -1.5036700 -1.5024253 -1.5022892 -1.5019679 -1.5019635 -1.5012564 -1.5012233 -1.4993271 -1.4992420 -1.4968088 -1.4967124 -0.2543748 -0.2304990 -0.1006748 -0.0896382 0.1957247 0.2084544 0.4003522 0.4401819 0.4942637 0.4979713 0.5001540 0.5046064 0.5076247 0.5095766 0.5186231 0.5236263 0.5539366 0.5570813 0.7551379 0.7730729 0.8441402 0.8511377 0.8771345 0.8838718 0.9752499 0.9859193 0.9884619 1.0204747 1.1435818 1.1569998 1.1859480 1.1931018 1.3210704 1.3346148 1.4050689 1.4119932 1.4792326 1.4943293 1.4963751 1.5566391 1.6023359 1.6522183 1.6648488 1.6985074 1.7313321 1.7851382 1.8092646 1.8354723 1.8580651 1.8787715 1.8877930 1.9153372 1.9307780 1.9460902 1.9632107 1.9807952 1.9863659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 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) : 0.1 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 15 720 4 allocate phsc 0.0 MB dimensions 720 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.04444 3108 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140939 -6.5140855 -6.5140777 -6.5140712 -6.5119970 -6.5119917 -6.5116833 -6.5116781 -6.5045888 -6.5045860 -6.5045246 -6.5045106 -5.7619315 -5.7619307 -3.3037383 -3.3037370 -3.2772402 -3.2772391 -3.2565330 -3.2565324 -1.5161180 -1.5160288 -1.5101180 -1.5100778 -1.5085671 -1.5083850 -1.5055358 -1.5053829 -1.5037119 -1.5036360 -1.5024084 -1.5022784 -1.5020216 -1.5019877 -1.5013098 -1.5012614 -1.4993192 -1.4992286 -1.4967851 -1.4967369 -0.2528527 -0.2290133 -0.0992375 -0.0882331 0.1972473 0.2099259 0.4004680 0.4397254 0.4910706 0.4958227 0.5023597 0.5054121 0.5069594 0.5077871 0.5208163 0.5254577 0.5541581 0.5576629 0.7552194 0.7728393 0.8309640 0.8493794 0.8630854 0.8830181 0.9595955 0.9719500 0.9883392 1.0223326 1.1479879 1.1669566 1.1980866 1.2090997 1.3188598 1.3230189 1.3985616 1.4022428 1.4956940 1.5083583 1.5230987 1.5573024 1.5762255 1.6231703 1.6849656 1.7023701 1.7338491 1.7788616 1.7966645 1.8145517 1.8481810 1.8644548 1.8892869 1.9109454 1.9396882 1.9611736 1.9771327 1.9874488 1.9922824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.06667 3109 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140875 -6.5140790 -6.5140757 -6.5119953 -6.5119942 -6.5116815 -6.5116778 -6.5045880 -6.5045863 -6.5045247 -6.5045091 -5.7619298 -5.7619290 -3.3037670 -3.3037655 -3.2772374 -3.2772360 -3.2565306 -3.2565297 -1.5159352 -1.5158684 -1.5099096 -1.5098581 -1.5086192 -1.5084781 -1.5055529 -1.5054289 -1.5036510 -1.5035922 -1.5024090 -1.5022608 -1.5020644 -1.5020471 -1.5013883 -1.5013352 -1.4992933 -1.4992166 -1.4967898 -1.4967490 -0.2503187 -0.2265406 -0.0968463 -0.0858974 0.1997761 0.2123681 0.4006153 0.4388952 0.4879605 0.4934421 0.5030637 0.5045779 0.5059236 0.5079827 0.5234104 0.5278088 0.5542438 0.5586820 0.7549471 0.7715604 0.8123614 0.8381316 0.8525603 0.8825949 0.9376637 0.9485120 0.9912751 1.0248389 1.1515295 1.1733105 1.2220969 1.2355167 1.2985054 1.3063346 1.4042240 1.4140647 1.4969362 1.5139419 1.5480450 1.5579512 1.5790072 1.5967248 1.6793919 1.7082909 1.7295033 1.7696454 1.7873149 1.7976654 1.8261825 1.8557300 1.8768188 1.9285916 1.9436566 1.9682262 1.9849302 1.9946352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 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 15 715 4 allocate phsc 0.0 MB dimensions 715 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3249.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.08889 3110 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140874 -6.5140834 -6.5140799 -6.5119935 -6.5119897 -6.5116806 -6.5116742 -6.5045858 -6.5045835 -6.5045223 -6.5045070 -5.7619276 -5.7619268 -3.3038062 -3.3038054 -3.2772335 -3.2772315 -3.2565272 -3.2565260 -1.5156930 -1.5155759 -1.5096364 -1.5095680 -1.5087386 -1.5085275 -1.5055605 -1.5055022 -1.5035745 -1.5034994 -1.5023879 -1.5021990 -1.5020770 -1.5020686 -1.5014713 -1.5014093 -1.4992662 -1.4991890 -1.4967752 -1.4967271 -0.2467775 -0.2230869 -0.0935078 -0.0826375 0.2032987 0.2157641 0.4007276 0.4376014 0.4851222 0.4911044 0.5010508 0.5027659 0.5063441 0.5088221 0.5261021 0.5301169 0.5539393 0.5600248 0.7528192 0.7668683 0.7948114 0.8160981 0.8513177 0.8806012 0.9134697 0.9212260 0.9945030 1.0277750 1.1535793 1.1759850 1.2503338 1.2624083 1.2776030 1.2899750 1.4217176 1.4262520 1.4920938 1.5081186 1.5474558 1.5588302 1.5969115 1.6047124 1.6622572 1.7012727 1.7243958 1.7601088 1.7730281 1.7848194 1.8090282 1.8462968 1.8760114 1.9337531 1.9506191 1.9738918 1.9887752 1.9938888 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 95 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.11111 3111 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140973 -6.5140952 -6.5140907 -6.5140896 -6.5119935 -6.5119908 -6.5116787 -6.5116715 -6.5045843 -6.5045829 -6.5045195 -6.5045054 -5.7619247 -5.7619239 -3.3038561 -3.3038547 -3.2772279 -3.2772264 -3.2565223 -3.2565217 -1.5153799 -1.5152982 -1.5093406 -1.5093060 -1.5088239 -1.5086911 -1.5056522 -1.5055402 -1.5034881 -1.5034190 -1.5023671 -1.5022794 -1.5021269 -1.5020667 -1.5015930 -1.5015459 -1.4992358 -1.4991518 -1.4967761 -1.4967228 -0.2422366 -0.2186606 -0.0892339 -0.0784656 0.2077957 0.2200877 0.4007133 0.4357486 0.4826673 0.4888636 0.4982116 0.5002836 0.5068885 0.5090761 0.5286312 0.5319575 0.5530781 0.5613608 0.7432492 0.7584090 0.7822049 0.7991443 0.8494664 0.8711830 0.8909483 0.8971887 0.9980236 1.0310816 1.1533355 1.1754748 1.2422875 1.2527731 1.3004377 1.3135226 1.4161137 1.4371148 1.4969098 1.5087716 1.5340737 1.5621759 1.6057403 1.6235113 1.6527512 1.6863382 1.7173953 1.7524963 1.7577689 1.7740548 1.7969889 1.8409949 1.8786710 1.9293659 1.9510572 1.9760156 1.9936522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.13333 3112 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140997 -6.5140978 -6.5140937 -6.5119942 -6.5119896 -6.5116761 -6.5116696 -6.5045823 -6.5045799 -6.5045178 -6.5045047 -5.7619213 -5.7619206 -3.3039143 -3.3039132 -3.2772223 -3.2772210 -3.2565166 -3.2565162 -1.5150523 -1.5149699 -1.5091708 -1.5090955 -1.5086810 -1.5086672 -1.5057561 -1.5056369 -1.5034058 -1.5033261 -1.5024073 -1.5023648 -1.5021149 -1.5020202 -1.5016799 -1.5016463 -1.4992013 -1.4991039 -1.4967861 -1.4967346 -0.2367053 -0.2132737 -0.0840380 -0.0733984 0.2132391 0.2253041 0.4004664 0.4332662 0.4806066 0.4864842 0.4949304 0.4974005 0.5065591 0.5084574 0.5306502 0.5330082 0.5517185 0.5622632 0.7257410 0.7465080 0.7726877 0.7935010 0.8391529 0.8540073 0.8659179 0.8913548 1.0019073 1.0347512 1.1486088 1.1697621 1.2245883 1.2369915 1.3401711 1.3497208 1.3908393 1.4352721 1.4950303 1.5165843 1.5475795 1.5675477 1.5952035 1.6234066 1.6537012 1.6736710 1.7046844 1.7441219 1.7566825 1.7760667 1.7901468 1.8382075 1.8796799 1.9163877 1.9361280 1.9882895 1.9946598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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) : 0.1 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.15556 3113 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5141072 -6.5141045 -6.5140984 -6.5119929 -6.5119867 -6.5116749 -6.5116694 -6.5045801 -6.5045785 -6.5045151 -6.5045026 -5.7619175 -5.7619169 -3.3039808 -3.3039795 -3.2772160 -3.2772148 -3.2565108 -3.2565103 -1.5146981 -1.5146029 -1.5092726 -1.5091494 -1.5082823 -1.5082422 -1.5058925 -1.5057668 -1.5033249 -1.5032392 -1.5024828 -1.5024784 -1.5020524 -1.5019631 -1.5017905 -1.5017604 -1.4991679 -1.4990674 -1.4967918 -1.4967153 -0.2301970 -0.2069422 -0.0779407 -0.0674592 0.2195905 0.2313611 0.3998651 0.4301088 0.4787308 0.4831568 0.4913589 0.4939429 0.5047548 0.5068962 0.5316511 0.5330348 0.5503443 0.5623695 0.7083062 0.7302157 0.7677934 0.7918894 0.8168163 0.8307578 0.8581597 0.8897149 1.0062043 1.0387432 1.1372067 1.1573320 1.2145577 1.2296177 1.3507044 1.3799071 1.3941936 1.4164707 1.4904035 1.5243585 1.5610394 1.5727969 1.5918970 1.6163509 1.6453258 1.6627836 1.6889677 1.7280631 1.7708907 1.7889743 1.8056885 1.8370440 1.8732237 1.8990242 1.9199554 1.9957812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.17778 3114 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141193 -6.5141142 -6.5141104 -6.5141067 -6.5119915 -6.5119881 -6.5116745 -6.5116684 -6.5045787 -6.5045779 -6.5045151 -6.5045012 -5.7619133 -5.7619127 -3.3040535 -3.3040530 -3.2772088 -3.2772080 -3.2565047 -3.2565039 -1.5143036 -1.5142286 -1.5094540 -1.5093248 -1.5077727 -1.5077264 -1.5060301 -1.5059039 -1.5032511 -1.5031934 -1.5026183 -1.5025822 -1.5020400 -1.5020364 -1.5018385 -1.5017691 -1.4991307 -1.4990348 -1.4968387 -1.4967289 -0.2227288 -0.1996872 -0.0709694 -0.0606796 0.2267969 0.2381872 0.3987719 0.4262430 0.4763786 0.4769796 0.4877936 0.4896970 0.5015950 0.5043883 0.5311818 0.5319492 0.5497611 0.5616340 0.6943675 0.7156986 0.7605519 0.7842787 0.7995716 0.8102771 0.8567535 0.8884209 1.0109254 1.0429525 1.1207972 1.1406751 1.2124637 1.2292457 1.3201807 1.3805860 1.4154192 1.4262315 1.4950786 1.5219273 1.5543272 1.5673824 1.5981869 1.6136686 1.6423578 1.6531301 1.6874139 1.7115565 1.7749736 1.8157672 1.8345749 1.8426779 1.8577592 1.8794081 1.9159384 1.9991449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.20000 3115 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141315 -6.5141255 -6.5141189 -6.5141160 -6.5119898 -6.5119855 -6.5116715 -6.5116660 -6.5045778 -6.5045749 -6.5045102 -6.5044975 -5.7619088 -5.7619083 -3.3041320 -3.3041319 -3.2772016 -3.2771999 -3.2564979 -3.2564973 -1.5139060 -1.5138318 -1.5096542 -1.5095076 -1.5072333 -1.5072044 -1.5061721 -1.5060389 -1.5032303 -1.5031523 -1.5027222 -1.5026618 -1.5022378 -1.5021477 -1.5017513 -1.5016484 -1.4990842 -1.4989956 -1.4968271 -1.4966870 -0.2143232 -0.1915363 -0.0631611 -0.0531014 0.2347821 0.2456782 0.3970273 0.4215889 0.4659420 0.4718091 0.4835862 0.4855322 0.4980618 0.5015644 0.5293861 0.5298131 0.5502700 0.5603953 0.6847956 0.7054614 0.7455333 0.7641468 0.7935989 0.8033996 0.8560894 0.8866370 1.0160361 1.0471866 1.1033545 1.1238026 1.2153776 1.2314702 1.2896168 1.3508039 1.4160281 1.4475231 1.5108258 1.5238499 1.5483399 1.5527773 1.5859962 1.6104192 1.6281474 1.6615595 1.7050852 1.7137289 1.7782147 1.8209775 1.8398409 1.8499911 1.8624189 1.8889935 1.9230344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.22222 3116 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141424 -6.5141363 -6.5141235 -6.5141228 -6.5119869 -6.5119842 -6.5116721 -6.5116667 -6.5045786 -6.5045728 -6.5045084 -6.5044976 -5.7619042 -5.7619037 -3.3042142 -3.3042137 -3.2771935 -3.2771924 -3.2564913 -3.2564911 -1.5134961 -1.5134368 -1.5098565 -1.5096835 -1.5066923 -1.5066350 -1.5062364 -1.5061512 -1.5033083 -1.5032350 -1.5028440 -1.5027251 -1.5023706 -1.5022635 -1.5015908 -1.5014912 -1.4990632 -1.4989694 -1.4968226 -1.4967228 -0.2050100 -0.1825260 -0.0545653 -0.0447821 0.2434304 0.2536768 0.3944095 0.4159423 0.4501039 0.4625825 0.4786003 0.4817647 0.4947911 0.4999396 0.5264051 0.5270361 0.5514621 0.5590642 0.6791748 0.6992301 0.7269017 0.7431225 0.7923967 0.8025010 0.8556479 0.8841282 1.0214146 1.0510862 1.0877255 1.1094704 1.2208261 1.2293091 1.2661665 1.3198409 1.4005480 1.4423100 1.5098018 1.5279636 1.5458942 1.5566162 1.5725580 1.6101264 1.6215604 1.6559942 1.7298512 1.7368947 1.7834925 1.8111794 1.8281123 1.8434414 1.8897376 1.9286128 1.9424120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.24444 3117 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141561 -6.5141459 -6.5141377 -6.5141332 -6.5119889 -6.5119849 -6.5116724 -6.5116672 -6.5045790 -6.5045749 -6.5045068 -6.5044960 -5.7618993 -5.7618990 -3.3042987 -3.3042983 -3.2771857 -3.2771850 -3.2564847 -3.2564843 -1.5131212 -1.5130482 -1.5100849 -1.5100004 -1.5066636 -1.5065015 -1.5059145 -1.5058365 -1.5034477 -1.5033920 -1.5029427 -1.5028108 -1.5024747 -1.5023498 -1.5014009 -1.5013213 -1.4990282 -1.4989388 -1.4968426 -1.4967723 -0.1948271 -0.1727035 -0.0452489 -0.0357997 0.2525548 0.2619350 0.3905354 0.4087958 0.4315332 0.4487649 0.4731126 0.4769580 0.4929504 0.4995569 0.5224200 0.5236122 0.5528607 0.5578363 0.6762768 0.6946202 0.7104188 0.7265214 0.7934614 0.8014352 0.8555334 0.8811078 1.0268385 1.0541326 1.0755303 1.0992588 1.2110130 1.2272157 1.2609234 1.2902677 1.3793208 1.4222128 1.4895012 1.5091218 1.5347876 1.5639706 1.5723881 1.6167761 1.6453157 1.6566430 1.7359421 1.7493145 1.7846810 1.8227543 1.8319684 1.8460894 1.9070401 1.9663924 1.9752388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.26667 3118 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141577 -6.5141543 -6.5141403 -6.5141370 -6.5119870 -6.5119819 -6.5116688 -6.5116658 -6.5045759 -6.5045718 -6.5045023 -6.5044921 -5.7618945 -5.7618942 -3.3043823 -3.3043820 -3.2771775 -3.2771771 -3.2564769 -3.2564761 -1.5126861 -1.5126510 -1.5103184 -1.5101800 -1.5067639 -1.5065918 -1.5052370 -1.5052152 -1.5035935 -1.5035287 -1.5029640 -1.5028841 -1.5024435 -1.5023372 -1.5011390 -1.5010787 -1.4989626 -1.4988865 -1.4968322 -1.4967779 -0.1838241 -0.1621322 -0.0353017 -0.0262588 0.2618209 0.2700444 0.3845567 0.3991195 0.4133719 0.4326252 0.4667046 0.4707904 0.4926248 0.4998014 0.5176746 0.5193974 0.5540771 0.5567825 0.6741314 0.6878154 0.6994008 0.7180064 0.7949317 0.7989154 0.8559022 0.8783494 1.0318874 1.0559546 1.0676649 1.0937427 1.1847086 1.2310487 1.2613517 1.2698944 1.3569398 1.3977535 1.4652287 1.4840383 1.5121544 1.5532723 1.5720881 1.6303486 1.6767692 1.6851136 1.7211104 1.7411854 1.7879295 1.8339557 1.8608024 1.8723624 1.9192018 1.9921401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.28889 3119 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141679 -6.5141655 -6.5141474 -6.5141460 -6.5119856 -6.5119848 -6.5116674 -6.5116665 -6.5045756 -6.5045727 -6.5044992 -6.5044912 -5.7618899 -5.7618894 -3.3044661 -3.3044655 -3.2771700 -3.2771696 -3.2564697 -3.2564693 -1.5123509 -1.5123150 -1.5105325 -1.5104049 -1.5069066 -1.5067824 -1.5046785 -1.5046364 -1.5037114 -1.5036711 -1.5031149 -1.5030276 -1.5024237 -1.5023158 -1.5009117 -1.5008572 -1.4989069 -1.4988400 -1.4968660 -1.4968229 -0.1720700 -0.1508981 -0.0248497 -0.0163062 0.2705358 0.2773133 0.3744968 0.3873499 0.3984087 0.4164376 0.4594233 0.4635309 0.4930463 0.5001589 0.5124826 0.5145672 0.5544329 0.5562869 0.6705755 0.6794016 0.6949716 0.7168129 0.7934615 0.7973202 0.8566879 0.8770173 1.0360776 1.0571964 1.0639474 1.0920220 1.1585499 1.2205856 1.2545687 1.2748713 1.3359164 1.3724229 1.4409784 1.4569963 1.4872426 1.5307276 1.5771829 1.6375188 1.6866999 1.7025878 1.7307199 1.7439880 1.7962074 1.8331438 1.9012334 1.9093697 1.9338557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.31111 3120 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141855 -6.5141778 -6.5141618 -6.5141547 -6.5119843 -6.5119800 -6.5116675 -6.5116652 -6.5045787 -6.5045740 -6.5044946 -6.5044861 -5.7618853 -5.7618849 -3.3045479 -3.3045464 -3.2771622 -3.2771617 -3.2564631 -3.2564626 -1.5120570 -1.5120094 -1.5107179 -1.5105520 -1.5070786 -1.5069376 -1.5042721 -1.5041934 -1.5038155 -1.5037097 -1.5033461 -1.5032170 -1.5023805 -1.5022603 -1.5006625 -1.5006217 -1.4988597 -1.4987786 -1.4968546 -1.4968053 -0.1596528 -0.1391148 -0.0140622 -0.0061409 0.2771026 0.2827167 0.3608617 0.3772305 0.3853376 0.4011322 0.4517495 0.4557255 0.4935747 0.5000286 0.5076076 0.5095705 0.5535304 0.5565467 0.6662280 0.6723493 0.6956773 0.7183460 0.7879127 0.7983928 0.8579119 0.8778915 1.0394777 1.0592584 1.0623466 1.0918766 1.1356119 1.1993288 1.2580762 1.2803394 1.3191798 1.3479387 1.4182673 1.4298950 1.4623403 1.5057362 1.5840791 1.6410227 1.6661137 1.6859719 1.7663225 1.7789810 1.8148833 1.8305252 1.9284571 1.9449475 1.9634285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) : 0.1 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 15 703 4 allocate phsc 0.0 MB dimensions 703 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.33333 3121 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141955 -6.5141943 -6.5141683 -6.5141644 -6.5119817 -6.5119790 -6.5116677 -6.5116661 -6.5045785 -6.5045749 -6.5044910 -6.5044841 -5.7618810 -5.7618806 -3.3046244 -3.3046231 -3.2771551 -3.2771545 -3.2564568 -3.2564561 -1.5117937 -1.5117220 -1.5108806 -1.5107346 -1.5072443 -1.5071463 -1.5042066 -1.5041128 -1.5037592 -1.5036646 -1.5032673 -1.5031939 -1.5023217 -1.5022187 -1.5004151 -1.5003656 -1.4988033 -1.4987338 -1.4968720 -1.4968198 -0.1466931 -0.1269389 -0.0031721 0.0039676 0.2784729 0.2849416 0.3502697 0.3688680 0.3734782 0.3859507 0.4444006 0.4481479 0.4935158 0.4981181 0.5044838 0.5050640 0.5521747 0.5566017 0.6629397 0.6674957 0.6985645 0.7195763 0.7820323 0.8004044 0.8599037 0.8805892 1.0429184 1.0591913 1.0622747 1.0906316 1.1193059 1.1797158 1.2603733 1.2801730 1.3105672 1.3265859 1.3979167 1.4042885 1.4388370 1.4804760 1.5914661 1.6297014 1.6533387 1.6690511 1.7821165 1.8108350 1.8339555 1.8563711 1.9401269 1.9783097 1.9955309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.35556 3122 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142035 -6.5142020 -6.5141698 -6.5141670 -6.5119777 -6.5119769 -6.5116667 -6.5116659 -6.5045784 -6.5045739 -6.5044876 -6.5044807 -5.7618769 -5.7618766 -3.3046944 -3.3046933 -3.2771485 -3.2771479 -3.2564508 -3.2564501 -1.5115504 -1.5114672 -1.5109482 -1.5108549 -1.5073636 -1.5073106 -1.5042694 -1.5041846 -1.5038595 -1.5037804 -1.5027903 -1.5027670 -1.5022414 -1.5021601 -1.5001520 -1.5000920 -1.4987434 -1.4986950 -1.4968573 -1.4968244 -0.1333558 -0.1145886 0.0075036 0.0136593 0.2731054 0.2819760 0.3475443 0.3559613 0.3686938 0.3714828 0.4380040 0.4414999 0.4916929 0.4944271 0.5016639 0.5035193 0.5506353 0.5561319 0.6611449 0.6646737 0.7014691 0.7190970 0.7775257 0.8044604 0.8626957 0.8840617 1.0460135 1.0518166 1.0652733 1.0857425 1.1134993 1.1655619 1.2569738 1.2738574 1.3027512 1.3167405 1.3761684 1.3865756 1.4181714 1.4562849 1.5950362 1.6091090 1.6359908 1.6710464 1.7871822 1.8062395 1.8775433 1.9001056 1.9512214 1.9939544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 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 15 695 4 allocate phsc 0.0 MB dimensions 695 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.37778 3123 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142120 -6.5142078 -6.5141761 -6.5141744 -6.5119766 -6.5119738 -6.5116662 -6.5116651 -6.5045755 -6.5045737 -6.5044836 -6.5044780 -5.7618733 -5.7618731 -3.3047573 -3.3047570 -3.2771425 -3.2771420 -3.2564452 -3.2564446 -1.5114345 -1.5112987 -1.5110298 -1.5108938 -1.5075056 -1.5074557 -1.5043506 -1.5042877 -1.5039860 -1.5039353 -1.5024161 -1.5023949 -1.5021194 -1.5020156 -1.4998949 -1.4998318 -1.4986703 -1.4986464 -1.4968664 -1.4968293 -0.1198714 -0.1023708 0.0175463 0.0224787 0.2635014 0.2742681 0.3398273 0.3489833 0.3562251 0.3742477 0.4328598 0.4361000 0.4875059 0.4902527 0.5001230 0.5028303 0.5490428 0.5551084 0.6605425 0.6633781 0.7029293 0.7166909 0.7760579 0.8112609 0.8655302 0.8873200 1.0368115 1.0532157 1.0652333 1.0789163 1.1169901 1.1577417 1.2507867 1.2615924 1.2922268 1.3151079 1.3535787 1.3784075 1.4025194 1.4348121 1.5785704 1.5959014 1.6275671 1.6789693 1.7879267 1.7958001 1.9233554 1.9376080 1.9674714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 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 15 691 4 allocate phsc 0.0 MB dimensions 691 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.40000 3124 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142152 -6.5141811 -6.5141789 -6.5119737 -6.5119706 -6.5116651 -6.5116646 -6.5045757 -6.5045715 -6.5044790 -6.5044744 -5.7618702 -5.7618700 -3.3048118 -3.3048116 -3.2771370 -3.2771368 -3.2564401 -3.2564397 -1.5114262 -1.5113092 -1.5109454 -1.5108080 -1.5076199 -1.5075831 -1.5044355 -1.5043975 -1.5041196 -1.5040203 -1.5022371 -1.5021410 -1.5018442 -1.5018049 -1.4996413 -1.4996172 -1.4986318 -1.4985722 -1.4968646 -1.4967963 -0.1065613 -0.0907170 0.0264386 0.0299158 0.2534678 0.2651913 0.3226312 0.3335366 0.3631300 0.3818393 0.4289842 0.4319003 0.4821200 0.4853857 0.4994564 0.5019827 0.5475651 0.5536332 0.6607242 0.6630943 0.7024041 0.7129207 0.7787372 0.8205775 0.8669708 0.8897609 1.0242445 1.0541389 1.0596435 1.0784105 1.1254541 1.1546221 1.2439872 1.2484611 1.2823266 1.3086311 1.3341709 1.3737032 1.3947437 1.4201987 1.5552153 1.5760242 1.6341965 1.6877368 1.7810764 1.7888677 1.9553400 1.9636123 1.9900165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.42222 3125 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142247 -6.5142231 -6.5141896 -6.5141892 -6.5119740 -6.5119711 -6.5116668 -6.5116655 -6.5045770 -6.5045727 -6.5044795 -6.5044749 -5.7618678 -5.7618676 -3.3048579 -3.3048572 -3.2771329 -3.2771327 -3.2564366 -3.2564364 -1.5115088 -1.5114038 -1.5108319 -1.5107253 -1.5077217 -1.5077194 -1.5045197 -1.5044950 -1.5042579 -1.5042219 -1.5022007 -1.5021039 -1.5015824 -1.5015498 -1.4994646 -1.4994425 -1.4986057 -1.4985918 -1.4968895 -1.4968264 -0.0938785 -0.0802331 0.0336160 0.0355393 0.2457698 0.2577450 0.3052296 0.3158774 0.3739943 0.3912487 0.4262223 0.4287310 0.4760204 0.4798289 0.4989818 0.5009647 0.5463819 0.5518975 0.6613085 0.6633820 0.7005203 0.7085251 0.7854245 0.8316086 0.8653599 0.8911535 1.0139523 1.0422481 1.0616680 1.0821445 1.1363904 1.1539626 1.2303147 1.2454805 1.2723314 1.2964972 1.3183442 1.3632317 1.3966490 1.4182305 1.5322968 1.5537422 1.6451782 1.6958634 1.7693674 1.7846517 1.9645145 1.9845599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.44444 3126 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142289 -6.5142268 -6.5141928 -6.5141923 -6.5119721 -6.5119678 -6.5116658 -6.5116612 -6.5045750 -6.5045710 -6.5044772 -6.5044725 -5.7618657 -5.7618657 -3.3048923 -3.3048921 -3.2771297 -3.2771286 -3.2564336 -3.2564331 -1.5115470 -1.5114700 -1.5107074 -1.5106153 -1.5077967 -1.5077552 -1.5045673 -1.5045383 -1.5043379 -1.5043076 -1.5021592 -1.5020396 -1.5013410 -1.5013279 -1.4993067 -1.4992561 -1.4985827 -1.4985291 -1.4968758 -1.4968128 -0.0824519 -0.0717246 0.0384973 0.0393539 0.2419372 0.2538543 0.2885987 0.2988881 0.3851557 0.4008595 0.4244112 0.4264574 0.4695631 0.4737274 0.4985815 0.4999388 0.5456201 0.5501587 0.6620095 0.6639075 0.6984396 0.7042410 0.7950597 0.8431052 0.8601705 0.8910830 1.0066544 1.0312450 1.0617407 1.0877694 1.1484160 1.1539794 1.2190559 1.2420143 1.2645364 1.2861381 1.3048116 1.3467798 1.4060280 1.4261195 1.5110125 1.5319077 1.6575000 1.7015410 1.7595411 1.7790591 1.9710678 1.9893181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.46667 3127 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142311 -6.5141975 -6.5141961 -6.5119731 -6.5119702 -6.5116673 -6.5116646 -6.5045774 -6.5045742 -6.5044786 -6.5044749 -5.7618644 -5.7618644 -3.3049165 -3.3049163 -3.2771277 -3.2771273 -3.2564325 -3.2564323 -1.5116035 -1.5115507 -1.5106567 -1.5105606 -1.5078617 -1.5078286 -1.5046484 -1.5046134 -1.5044323 -1.5043937 -1.5021746 -1.5020726 -1.5011837 -1.5011696 -1.4992110 -1.4991782 -1.4986138 -1.4985643 -1.4968842 -1.4968335 -0.0731110 -0.0661471 0.0406767 0.0419987 0.2424389 0.2544705 0.2738095 0.2835243 0.3949999 0.4090051 0.4234350 0.4249820 0.4637474 0.4675751 0.4982917 0.4990750 0.5452928 0.5486735 0.6625989 0.6644070 0.6970048 0.7006950 0.8062093 0.8480890 0.8579885 0.8888254 1.0020009 1.0238134 1.0602334 1.0935665 1.1533743 1.1599840 1.2123252 1.2343396 1.2582671 1.2856775 1.2943340 1.3292919 1.4190941 1.4367529 1.4932290 1.5115663 1.6701103 1.7019009 1.7546312 1.7723721 1.9765524 1.9888012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 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 15 693 4 allocate phsc 0.0 MB dimensions 693 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2958.334 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.13636 0.48889 3128 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142324 -6.5141987 -6.5141973 -6.5119728 -6.5119702 -6.5116663 -6.5116643 -6.5045771 -6.5045739 -6.5044782 -6.5044745 -5.7618638 -5.7618637 -3.3049284 -3.3049280 -3.2771266 -3.2771262 -3.2564315 -3.2564313 -1.5116268 -1.5115819 -1.5106104 -1.5105293 -1.5078616 -1.5078470 -1.5046387 -1.5046257 -1.5044615 -1.5044317 -1.5021666 -1.5020649 -1.5011026 -1.5010860 -1.4991553 -1.4991167 -1.4986107 -1.4985516 -1.4968819 -1.4968388 -0.0668233 -0.0643616 0.0413992 0.0432160 0.2461285 0.2591858 0.2629915 0.2710604 0.4012749 0.4136870 0.4231633 0.4242832 0.4605124 0.4628384 0.4982275 0.4985082 0.5452838 0.5477457 0.6629345 0.6647066 0.6965969 0.6984156 0.8162071 0.8404924 0.8654712 0.8850557 0.9996842 1.0202982 1.0589238 1.0973545 1.1524083 1.1680301 1.2097851 1.2271472 1.2539191 1.2870458 1.2948324 1.3140974 1.4325493 1.4417455 1.4851058 1.4946830 1.6814865 1.6965200 1.7553230 1.7664115 1.9813137 1.9860343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.00000 3129 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140926 -6.5140852 -6.5140708 -6.5140595 -6.5119982 -6.5119950 -6.5116819 -6.5116777 -6.5045871 -6.5045865 -6.5045269 -6.5045121 -5.7619328 -5.7619320 -3.3037150 -3.3037125 -3.2772425 -3.2772414 -3.2565350 -3.2565343 -1.5162124 -1.5161450 -1.5102331 -1.5102138 -1.5084885 -1.5083171 -1.5054606 -1.5053531 -1.5037128 -1.5036292 -1.5024920 -1.5023612 -1.5019643 -1.5018699 -1.5012693 -1.5012554 -1.4992829 -1.4991917 -1.4968561 -1.4967263 -0.2517491 -0.2282796 -0.1103789 -0.0969623 0.2072617 0.2222373 0.4005723 0.4391095 0.4957629 0.4973102 0.4976233 0.5034984 0.5095168 0.5118325 0.5134011 0.5211214 0.5503309 0.5540138 0.7430961 0.7587590 0.8466310 0.8565939 0.8767005 0.8893067 0.9740555 0.9844528 0.9894819 1.0242456 1.1547727 1.1586027 1.1999371 1.2100397 1.3180630 1.3317632 1.4246016 1.4354753 1.4624764 1.4791746 1.4927532 1.5229882 1.6343776 1.6356099 1.6699228 1.6901884 1.7506489 1.8032400 1.8045398 1.8427658 1.8473832 1.8598230 1.9014365 1.9094132 1.9140622 1.9255350 1.9379521 1.9623787 1.9921494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 723 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 723 128 allocate hpanel 0.7 MB dimensions 723 128 allocate spanelus 0.7 MB dimensions 723 128 allocate slen 0.7 MB dimensions 723 128 allocate x2 0.7 MB dimensions 723 128 allocate legendre 9.2 MB dimensions 723 13 128 allocate al,bl (row) 0.2 MB dimensions 723 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 723 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 15 723 4 allocate phsc 0.0 MB dimensions 723 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4199.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5399.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3149.442 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.02222 3130 MATRIX SIZE 723 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140867 -6.5140778 -6.5140695 -6.5119991 -6.5119969 -6.5116824 -6.5116778 -6.5045874 -6.5045866 -6.5045275 -6.5045137 -5.7619325 -5.7619318 -3.3037209 -3.3037198 -3.2772420 -3.2772409 -3.2565346 -3.2565340 -1.5162124 -1.5161310 -1.5102561 -1.5102325 -1.5085612 -1.5083756 -1.5055007 -1.5053740 -1.5037102 -1.5036300 -1.5024927 -1.5023618 -1.5019607 -1.5019487 -1.5013200 -1.5012844 -1.4992818 -1.4991937 -1.4968608 -1.4967557 -0.2512429 -0.2277860 -0.1098910 -0.0964876 0.2077570 0.2227136 0.4006123 0.4389783 0.4929685 0.4964246 0.4997737 0.5044629 0.5088375 0.5098028 0.5155981 0.5220581 0.5504965 0.5540866 0.7431940 0.7588287 0.8441983 0.8534760 0.8754849 0.8849040 0.9678225 0.9830602 0.9857978 1.0250079 1.1611203 1.1642926 1.2023015 1.2113581 1.3208394 1.3321473 1.4130724 1.4215727 1.4654374 1.4939611 1.5072843 1.5233811 1.6044524 1.6524708 1.6636476 1.6971534 1.7510795 1.7865101 1.8052128 1.8320189 1.8595455 1.8658087 1.8853537 1.9108292 1.9176800 1.9315570 1.9499281 1.9646585 1.9888085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 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 15 721 4 allocate phsc 0.0 MB dimensions 721 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4164.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.04444 3131 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140940 -6.5140862 -6.5140784 -6.5140739 -6.5119970 -6.5119966 -6.5116813 -6.5116770 -6.5045858 -6.5045856 -6.5045263 -6.5045116 -5.7619315 -5.7619307 -3.3037387 -3.3037367 -3.2772403 -3.2772387 -3.2565331 -3.2565320 -1.5161071 -1.5160317 -1.5101532 -1.5100948 -1.5085758 -1.5084283 -1.5055068 -1.5053924 -1.5036770 -1.5035891 -1.5024822 -1.5023455 -1.5019810 -1.5019630 -1.5013482 -1.5013183 -1.4992627 -1.4991774 -1.4968343 -1.4967524 -0.2497250 -0.2263063 -0.1084282 -0.0950648 0.2092407 0.2241392 0.4007202 0.4385602 0.4893943 0.4940510 0.5023434 0.5058897 0.5072972 0.5076247 0.5185857 0.5243164 0.5509280 0.5543293 0.7434425 0.7589440 0.8321539 0.8499795 0.8651555 0.8806165 0.9515878 0.9664647 0.9880124 1.0268878 1.1731999 1.1798065 1.2106906 1.2179151 1.3243431 1.3276816 1.4024102 1.4039771 1.4680087 1.5175216 1.5248610 1.5320815 1.5814958 1.6245961 1.6800343 1.6993469 1.7507397 1.7670934 1.7916656 1.8243835 1.8553742 1.8708815 1.8835366 1.9052364 1.9286863 1.9501897 1.9625332 1.9736429 1.9871979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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 15 716 4 allocate phsc 0.0 MB dimensions 716 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.06667 3132 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140931 -6.5140863 -6.5140796 -6.5140751 -6.5119956 -6.5119905 -6.5116804 -6.5116727 -6.5045840 -6.5045812 -6.5045239 -6.5045093 -5.7619298 -5.7619290 -3.3037669 -3.3037653 -3.2772369 -3.2772352 -3.2565303 -3.2565293 -1.5159170 -1.5158496 -1.5099086 -1.5098301 -1.5085989 -1.5084616 -1.5055272 -1.5054294 -1.5036116 -1.5035310 -1.5024363 -1.5022940 -1.5020185 -1.5019991 -1.5013972 -1.5013533 -1.4992413 -1.4991503 -1.4967749 -1.4967345 -0.2471982 -0.2238440 -0.1059944 -0.0926978 0.2117034 0.2265025 0.4008484 0.4377801 0.4858912 0.4914717 0.5033007 0.5048214 0.5058251 0.5084895 0.5216946 0.5270238 0.5513862 0.5548119 0.7436537 0.7587055 0.8126112 0.8389936 0.8544158 0.8798785 0.9291839 0.9428894 0.9907323 1.0292708 1.1803242 1.1951291 1.2271454 1.2384933 1.3100528 1.3186714 1.4008624 1.4104664 1.4710941 1.5153698 1.5262372 1.5523315 1.5866816 1.6010649 1.6692315 1.7019991 1.7467283 1.7519109 1.7766068 1.8158059 1.8431844 1.8706794 1.8797309 1.9246361 1.9356271 1.9599733 1.9723380 1.9913830 1.9929337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.08889 3133 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140959 -6.5140845 -6.5140824 -6.5140783 -6.5119944 -6.5119925 -6.5116792 -6.5116702 -6.5045820 -6.5045814 -6.5045230 -6.5045077 -5.7619275 -5.7619268 -3.3038059 -3.3038046 -3.2772330 -3.2772315 -3.2565269 -3.2565253 -1.5156813 -1.5155532 -1.5095912 -1.5095668 -1.5087210 -1.5085532 -1.5055560 -1.5054878 -1.5035342 -1.5034547 -1.5024341 -1.5022667 -1.5020286 -1.5020230 -1.5015067 -1.5014118 -1.4991979 -1.4991319 -1.4967807 -1.4967526 -0.2436675 -0.2204050 -0.1025956 -0.0893952 0.2151291 0.2297835 0.4009228 0.4365294 0.4826942 0.4889905 0.5010126 0.5025865 0.5070418 0.5098407 0.5247602 0.5295457 0.5514279 0.5556462 0.7432038 0.7568495 0.7916385 0.8161828 0.8529618 0.8778767 0.9051227 0.9155265 0.9936258 1.0318348 1.1819103 1.1996549 1.2547031 1.2671914 1.2904309 1.3039382 1.4139699 1.4219363 1.4757926 1.4996593 1.5281974 1.5465558 1.5961037 1.6077471 1.6527214 1.6916212 1.7408734 1.7447370 1.7633213 1.8045667 1.8313481 1.8702184 1.8820428 1.9390512 1.9416645 1.9704849 1.9794524 1.9966683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.11111 3134 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140960 -6.5140947 -6.5140895 -6.5140859 -6.5119937 -6.5119906 -6.5116763 -6.5116691 -6.5045805 -6.5045779 -6.5045216 -6.5045080 -5.7619246 -5.7619240 -3.3038553 -3.3038546 -3.2772277 -3.2772269 -3.2565217 -3.2565211 -1.5153756 -1.5152713 -1.5093224 -1.5092956 -1.5088061 -1.5087069 -1.5056538 -1.5055156 -1.5034553 -1.5033742 -1.5024154 -1.5022723 -1.5020852 -1.5020590 -1.5015870 -1.5015311 -1.4991845 -1.4990788 -1.4967804 -1.4967475 -0.2391401 -0.2159981 -0.0982417 -0.0851665 0.2194947 0.2339516 0.4008420 0.4346903 0.4799588 0.4866734 0.4980125 0.5000336 0.5082077 0.5106279 0.5275613 0.5314457 0.5507591 0.5566768 0.7393965 0.7507989 0.7753046 0.7944518 0.8508105 0.8664562 0.8861678 0.8912179 0.9966774 1.0344609 1.1781959 1.1968664 1.2609594 1.2723796 1.3023249 1.3161955 1.4149795 1.4266836 1.4851103 1.4968142 1.5267638 1.5373940 1.5916184 1.6110112 1.6484801 1.6740989 1.7346354 1.7480927 1.7563256 1.7915616 1.8213861 1.8694642 1.8868476 1.9383774 1.9536920 1.9764456 1.9915517 1.9988767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.13333 3135 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140996 -6.5140975 -6.5140935 -6.5119946 -6.5119902 -6.5116754 -6.5116688 -6.5045801 -6.5045774 -6.5045196 -6.5045069 -5.7619213 -5.7619206 -3.3039142 -3.3039132 -3.2772222 -3.2772210 -3.2565165 -3.2565162 -1.5150452 -1.5149624 -1.5091484 -1.5090760 -1.5086910 -1.5086793 -1.5057596 -1.5056490 -1.5033769 -1.5032911 -1.5024370 -1.5023691 -1.5020992 -1.5020395 -1.5017155 -1.5016788 -1.4991512 -1.4990514 -1.4968024 -1.4967526 -0.2336259 -0.2106353 -0.0929465 -0.0800284 0.2247649 0.2389619 0.4004874 0.4321684 0.4777220 0.4843640 0.4946605 0.4971955 0.5085939 0.5104498 0.5298057 0.5324277 0.5494263 0.5574579 0.7263327 0.7422355 0.7642550 0.7821049 0.8351722 0.8502430 0.8642024 0.8883106 0.9999090 1.0370593 1.1675739 1.1870913 1.2505191 1.2624837 1.3402900 1.3487847 1.3926897 1.4271466 1.4830198 1.5025648 1.5347950 1.5487127 1.5779776 1.6005476 1.6400643 1.6566637 1.7215322 1.7629338 1.7637214 1.7857684 1.8154157 1.8682677 1.8905970 1.9287858 1.9565808 1.9813111 1.9953387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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) : 0.0 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 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.18182 0.15556 3136 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5141062 -6.5141051 -6.5141006 -6.5119922 -6.5119887 -6.5116720 -6.5116659 -6.5045781 -6.5045738 -6.5045152 -6.5045039 -5.7619175 -5.7619169 -3.3039809 -3.3039799 -3.2772159 -3.2772144 -3.2565106 -3.2565104 -1.5146708 -1.5145970 -1.5092542 -1.5091357 -1.5082815 -1.5082581 -1.5058960 -1.5057744 -1.5032925 -1.5031934 -1.5025145 -1.5024612 -1.5020566 -1.5019935 -1.5018042 -1.5017955 -1.4991163 -1.4990146 -1.4967924 -1.4967088 -0.2271382 -0.2043330 -0.0867273 -0.0740023 0.2308921 0.2447519 0.3997267 0.4289105 0.4758188 0.4814423 0.4910571 0.4939604 0.5074913 0.5089992 0.5310711 0.5323667 0.5479103 0.5575580 0.7096770 0.7291192 0.7574584 0.7786492 0.8102576 0.8255334 0.8604986 0.8882240 1.0033069 1.0394782 1.1506769 1.1712483 1.2459941 1.2588609 1.3490269 1.3775913 1.3948626 1.4136280 1.4780026 1.5068667 1.5389829 1.5550464 1.5838662 1.5978610 1.6220318 1.6404747 1.7036834 1.7487713 1.7909684 1.8065167 1.8222516 1.8671799 1.8911488 1.9141733 1.9414501 1.9958959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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) : 0.1 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.17778 3137 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141190 -6.5141149 -6.5141095 -6.5141062 -6.5119905 -6.5119897 -6.5116711 -6.5116656 -6.5045780 -6.5045724 -6.5045140 -6.5045026 -5.7619133 -5.7619127 -3.3040538 -3.3040529 -3.2772088 -3.2772076 -3.2565049 -3.2565040 -1.5142688 -1.5142012 -1.5094375 -1.5093059 -1.5077723 -1.5077380 -1.5060240 -1.5058915 -1.5032344 -1.5031454 -1.5026461 -1.5025671 -1.5020615 -1.5020379 -1.5018618 -1.5017784 -1.4990924 -1.4989889 -1.4968111 -1.4967181 -0.2196949 -0.1971127 -0.0796094 -0.0671173 0.2378068 0.2512299 0.3984164 0.4248852 0.4736808 0.4764360 0.4874949 0.4901056 0.5042848 0.5062492 0.5308779 0.5313973 0.5470330 0.5568697 0.6955558 0.7150190 0.7515006 0.7743526 0.7900461 0.8028190 0.8605769 0.8883260 1.0067786 1.0414534 1.1311248 1.1529635 1.2468559 1.2596620 1.3204387 1.3775246 1.4083976 1.4228577 1.4886266 1.5069821 1.5294597 1.5450527 1.5843264 1.6021563 1.6259601 1.6371493 1.6928110 1.7285405 1.8051461 1.8321195 1.8551696 1.8665800 1.8829026 1.8995526 1.9299660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.20000 3138 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141340 -6.5141265 -6.5141204 -6.5141195 -6.5119904 -6.5119885 -6.5116721 -6.5116664 -6.5045783 -6.5045729 -6.5045126 -6.5045028 -5.7619088 -5.7619083 -3.3041328 -3.3041322 -3.2772011 -3.2772004 -3.2564984 -3.2564981 -1.5138985 -1.5138369 -1.5096763 -1.5094937 -1.5072610 -1.5072301 -1.5061846 -1.5060600 -1.5032429 -1.5031626 -1.5027682 -1.5027079 -1.5022805 -1.5022173 -1.5017742 -1.5016907 -1.4990613 -1.4989655 -1.4968499 -1.4967212 -0.2113190 -0.1890029 -0.0716261 -0.0594133 0.2454064 0.2582615 0.3963950 0.4200268 0.4670634 0.4700864 0.4839442 0.4857509 0.5002396 0.5021770 0.5291334 0.5297633 0.5472199 0.5557203 0.6854765 0.7041297 0.7396466 0.7589487 0.7828030 0.7913838 0.8609973 0.8879632 1.0101416 1.0426094 1.1122136 1.1357542 1.2508354 1.2594702 1.2931707 1.3490160 1.4049642 1.4340629 1.5051451 1.5143424 1.5295813 1.5345773 1.5644118 1.5935330 1.6279628 1.6589051 1.7057743 1.7177077 1.8084466 1.8491977 1.8684761 1.8713318 1.8788195 1.9042797 1.9332190 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 93 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.22222 3139 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141452 -6.5141369 -6.5141293 -6.5141232 -6.5119877 -6.5119841 -6.5116687 -6.5116674 -6.5045734 -6.5045729 -6.5045091 -6.5044993 -5.7619042 -5.7619037 -3.3042147 -3.3042140 -3.2771933 -3.2771927 -3.2564914 -3.2564910 -1.5134907 -1.5134505 -1.5098501 -1.5097178 -1.5067399 -1.5066657 -1.5062634 -1.5061429 -1.5033066 -1.5032394 -1.5028229 -1.5027423 -1.5023905 -1.5022912 -1.5015634 -1.5015240 -1.4990151 -1.4989438 -1.4968136 -1.4967167 -0.2020406 -0.1800404 -0.0628217 -0.0509427 0.2535343 0.2656408 0.3934790 0.4141845 0.4529648 0.4623897 0.4793312 0.4820650 0.4957116 0.4992671 0.5261700 0.5273594 0.5482035 0.5546154 0.6791334 0.6966335 0.7236786 0.7408160 0.7810355 0.7898346 0.8612604 0.8867949 1.0131048 1.0426409 1.0960637 1.1218684 1.2442085 1.2562707 1.2825109 1.3187233 1.3892836 1.4232644 1.4949949 1.5091685 1.5365772 1.5520839 1.5580786 1.5892137 1.6262508 1.6607723 1.7308167 1.7417639 1.8124023 1.8329861 1.8530465 1.8677748 1.8994450 1.9423598 1.9528579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.24444 3140 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141528 -6.5141473 -6.5141372 -6.5141331 -6.5119880 -6.5119849 -6.5116690 -6.5116660 -6.5045729 -6.5045718 -6.5045067 -6.5044979 -5.7618993 -5.7618990 -3.3042983 -3.3042981 -3.2771852 -3.2771850 -3.2564840 -3.2564836 -1.5130788 -1.5130326 -1.5100772 -1.5099835 -1.5066764 -1.5065325 -1.5058986 -1.5058220 -1.5034413 -1.5033737 -1.5028688 -1.5027882 -1.5024824 -1.5023427 -1.5013728 -1.5013251 -1.4989734 -1.4988916 -1.4968232 -1.4967866 -0.1918984 -0.1702736 -0.0532564 -0.0417786 0.2619262 0.2730356 0.3894108 0.4069923 0.4356550 0.4497918 0.4738958 0.4778357 0.4922229 0.4983521 0.5221430 0.5239238 0.5495575 0.5538916 0.6752127 0.6903219 0.7098317 0.7270158 0.7821092 0.7901426 0.8612180 0.8847454 1.0153117 1.0416517 1.0839531 1.1122547 1.2168521 1.2606018 1.2838306 1.2916966 1.3701065 1.4023550 1.4730993 1.4933110 1.5231005 1.5536025 1.5723640 1.5987422 1.6486617 1.6582225 1.7592234 1.7646236 1.8143270 1.8284237 1.8412637 1.8630342 1.9147615 1.9774310 1.9832354 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.26667 3141 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141631 -6.5141549 -6.5141415 -6.5141379 -6.5119859 -6.5119825 -6.5116678 -6.5116659 -6.5045731 -6.5045694 -6.5045033 -6.5044948 -5.7618945 -5.7618943 -3.3043827 -3.3043823 -3.2771773 -3.2771771 -3.2564768 -3.2564763 -1.5126865 -1.5126703 -1.5102936 -1.5101704 -1.5068167 -1.5066384 -1.5052539 -1.5052171 -1.5035973 -1.5035287 -1.5029827 -1.5028974 -1.5024676 -1.5023323 -1.5011339 -1.5010896 -1.4989242 -1.4988413 -1.4968285 -1.4967957 -0.1809451 -0.1597678 -0.0430115 -0.0320183 0.2700981 0.2798957 0.3838395 0.3978117 0.4180354 0.4338374 0.4676356 0.4719027 0.4910629 0.4983246 0.5172019 0.5194509 0.5509283 0.5536573 0.6718274 0.6829195 0.7013902 0.7204750 0.7842480 0.7900281 0.8608460 0.8821964 1.0166513 1.0404748 1.0763148 1.1064374 1.1885703 1.2508543 1.2751983 1.2903185 1.3523606 1.3788905 1.4491338 1.4699985 1.5085926 1.5489158 1.5647138 1.6068905 1.6799569 1.6913435 1.7523310 1.7708108 1.8133261 1.8468606 1.8574441 1.8656545 1.9256338 1.9976660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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) : 0.0 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.28889 3142 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141689 -6.5141656 -6.5141535 -6.5141461 -6.5119860 -6.5119808 -6.5116670 -6.5116648 -6.5045738 -6.5045666 -6.5045020 -6.5044920 -5.7618898 -5.7618894 -3.3044668 -3.3044654 -3.2771697 -3.2771691 -3.2564698 -3.2564689 -1.5123456 -1.5123088 -1.5104856 -1.5103901 -1.5069318 -1.5068059 -1.5047218 -1.5046550 -1.5037230 -1.5036340 -1.5031782 -1.5030566 -1.5024170 -1.5023003 -1.5009044 -1.5008437 -1.4988474 -1.4987957 -1.4968671 -1.4968094 -0.1692484 -0.1486095 -0.0321986 -0.0217971 0.2770924 0.2853371 0.3762971 0.3866502 0.4027919 0.4165869 0.4606042 0.4647161 0.4912193 0.4984874 0.5118934 0.5143171 0.5519291 0.5539705 0.6678628 0.6754083 0.6987571 0.7198011 0.7856531 0.7897754 0.8601186 0.8801138 1.0175897 1.0401791 1.0723762 1.1027703 1.1622271 1.2258158 1.2752472 1.2910107 1.3397882 1.3568878 1.4262124 1.4449016 1.4881972 1.5464859 1.5502870 1.6100308 1.7168236 1.7253479 1.7401500 1.7604315 1.8172053 1.8435373 1.8913417 1.9018173 1.9370824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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 15 703 4 allocate phsc 0.0 MB dimensions 703 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.31111 3143 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141826 -6.5141766 -6.5141633 -6.5141576 -6.5119837 -6.5119800 -6.5116673 -6.5116630 -6.5045742 -6.5045674 -6.5044980 -6.5044895 -5.7618852 -5.7618849 -3.3045472 -3.3045469 -3.2771622 -3.2771616 -3.2564624 -3.2564621 -1.5120526 -1.5120097 -1.5106764 -1.5105593 -1.5071206 -1.5069616 -1.5042935 -1.5042598 -1.5037562 -1.5036793 -1.5033542 -1.5032635 -1.5023400 -1.5022492 -1.5006488 -1.5006050 -1.4987953 -1.4987306 -1.4968905 -1.4968247 -0.1569005 -0.1369148 -0.0209706 -0.0113000 0.2809497 0.2881791 0.3671736 0.3759837 0.3905467 0.3992507 0.4532464 0.4570105 0.4916659 0.4980899 0.5072138 0.5091645 0.5522872 0.5547238 0.6641455 0.6695159 0.7002425 0.7215668 0.7837665 0.7917107 0.8591673 0.8796163 1.0190493 1.0413275 1.0699101 1.0991660 1.1398676 1.2009459 1.2709256 1.2870279 1.3294760 1.3438428 1.4062629 1.4212917 1.4651644 1.5237948 1.5556193 1.6155464 1.7006899 1.7215710 1.7731920 1.7860287 1.8245108 1.8340527 1.9297441 1.9343933 1.9575619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.33333 3144 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141949 -6.5141919 -6.5141656 -6.5141633 -6.5119812 -6.5119774 -6.5116675 -6.5116634 -6.5045740 -6.5045691 -6.5044935 -6.5044867 -5.7618809 -5.7618806 -3.3046237 -3.3046231 -3.2771548 -3.2771543 -3.2564562 -3.2564558 -1.5117781 -1.5117301 -1.5108297 -1.5106916 -1.5072577 -1.5071586 -1.5042098 -1.5041353 -1.5037655 -1.5036659 -1.5032055 -1.5031773 -1.5022860 -1.5021861 -1.5003974 -1.5003417 -1.4987550 -1.4986802 -1.4968887 -1.4968224 -0.1440241 -0.1248429 -0.0095388 -0.0007784 0.2789875 0.2871860 0.3606690 0.3653130 0.3814105 0.3832015 0.4462349 0.4495464 0.4915839 0.4960562 0.5044123 0.5047302 0.5521837 0.5554149 0.6616302 0.6656990 0.7036591 0.7232110 0.7802070 0.7952331 0.8586146 0.8809764 1.0217223 1.0435916 1.0654500 1.0939052 1.1242732 1.1790992 1.2618686 1.2765434 1.3171985 1.3413132 1.3899987 1.4034487 1.4428238 1.4998186 1.5634477 1.6223729 1.6759320 1.6981707 1.7966035 1.8126555 1.8314661 1.8569485 1.9440726 1.9711305 1.9866047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 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 15 696 4 allocate phsc 0.0 MB dimensions 696 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 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.35556 3145 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142034 -6.5142021 -6.5141719 -6.5141680 -6.5119769 -6.5119758 -6.5116647 -6.5116624 -6.5045725 -6.5045684 -6.5044904 -6.5044817 -5.7618768 -5.7618766 -3.3046945 -3.3046936 -3.2771482 -3.2771471 -3.2564505 -3.2564494 -1.5115631 -1.5114845 -1.5109009 -1.5107938 -1.5073852 -1.5073191 -1.5042820 -1.5042223 -1.5038633 -1.5038069 -1.5028080 -1.5027791 -1.5022010 -1.5021178 -1.5001113 -1.5000771 -1.4986855 -1.4986436 -1.4968604 -1.4967977 -0.1307890 -0.1126147 0.0018100 0.0094272 0.2710145 0.2813796 0.3510704 0.3606793 0.3643579 0.3820201 0.4401234 0.4429730 0.4900466 0.4925025 0.5017465 0.5033542 0.5517533 0.5557172 0.6604246 0.6636820 0.7071801 0.7233360 0.7769086 0.8004488 0.8590909 0.8835178 1.0257195 1.0440068 1.0587369 1.0857776 1.1174964 1.1614397 1.2526392 1.2602084 1.3057471 1.3363219 1.3761046 1.3969321 1.4244096 1.4767441 1.5725337 1.6274898 1.6533534 1.6741173 1.7945526 1.8028222 1.8773101 1.8978970 1.9553283 1.9945361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.37778 3146 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142130 -6.5142089 -6.5141770 -6.5141753 -6.5119771 -6.5119758 -6.5116664 -6.5116641 -6.5045741 -6.5045701 -6.5044892 -6.5044812 -5.7618733 -5.7618732 -3.3047577 -3.3047574 -3.2771426 -3.2771417 -3.2564456 -3.2564448 -1.5114901 -1.5113484 -1.5109460 -1.5108267 -1.5075354 -1.5074893 -1.5044033 -1.5043472 -1.5040132 -1.5039741 -1.5024408 -1.5024094 -1.5020886 -1.5020342 -1.4998850 -1.4998279 -1.4986637 -1.4986246 -1.4968781 -1.4968329 -0.1174296 -0.1005371 0.0126878 0.0188777 0.2599291 0.2720348 0.3342454 0.3460903 0.3666915 0.3868168 0.4351713 0.4375715 0.4866327 0.4885043 0.5003236 0.5027537 0.5510644 0.5555195 0.6602423 0.6629861 0.7091786 0.7216819 0.7756441 0.8078765 0.8604055 0.8862378 1.0303398 1.0355728 1.0584682 1.0741763 1.1179387 1.1482319 1.2408189 1.2469071 1.2935305 1.3240779 1.3638376 1.3976291 1.4151246 1.4571699 1.5817572 1.6180929 1.6413819 1.6561413 1.7799671 1.7963722 1.9236814 1.9338262 1.9714374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 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 15 695 4 allocate phsc 0.0 MB dimensions 695 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.40000 3147 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142164 -6.5141818 -6.5141805 -6.5119763 -6.5119730 -6.5116663 -6.5116636 -6.5045742 -6.5045695 -6.5044867 -6.5044786 -5.7618702 -5.7618701 -3.3048123 -3.3048121 -3.2771375 -3.2771363 -3.2564409 -3.2564403 -1.5114965 -1.5113530 -1.5108680 -1.5107563 -1.5076460 -1.5076086 -1.5045000 -1.5044550 -1.5041383 -1.5041080 -1.5022804 -1.5021805 -1.5018351 -1.5018053 -1.4996413 -1.4996097 -1.4986201 -1.4985930 -1.4968857 -1.4968381 -0.1042731 -0.0890402 0.0226000 0.0270566 0.2489246 0.2620087 0.3162590 0.3278128 0.3758074 0.3947693 0.4314030 0.4333141 0.4820594 0.4841466 0.4997130 0.5020522 0.5502398 0.5548468 0.6607221 0.6631411 0.7087753 0.7186917 0.7779532 0.8174125 0.8614718 0.8882880 1.0226041 1.0360547 1.0572620 1.0655031 1.1219296 1.1391621 1.2241068 1.2407170 1.2828282 1.3088580 1.3487625 1.3954939 1.4175052 1.4469596 1.5861802 1.5996202 1.6252398 1.6586762 1.7637639 1.7883356 1.9531957 1.9654740 1.9959511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.42222 3148 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142225 -6.5141909 -6.5141845 -6.5119753 -6.5119734 -6.5116673 -6.5116651 -6.5045756 -6.5045700 -6.5044850 -6.5044785 -5.7618678 -5.7618676 -3.3048580 -3.3048573 -3.2771332 -3.2771328 -3.2564370 -3.2564368 -1.5115405 -1.5114352 -1.5107777 -1.5106739 -1.5077495 -1.5077420 -1.5045888 -1.5045472 -1.5043056 -1.5041705 -1.5022442 -1.5021142 -1.5015635 -1.5015427 -1.4994709 -1.4994374 -1.4986222 -1.4985783 -1.4968974 -1.4968600 -0.0917770 -0.0787200 0.0309815 0.0334691 0.2402922 0.2537932 0.2983051 0.3098178 0.3863782 0.4041631 0.4287087 0.4300419 0.4768016 0.4792967 0.4993096 0.5011752 0.5494476 0.5538199 0.6615255 0.6637493 0.7066503 0.7148081 0.7841342 0.8283631 0.8607032 0.8891904 1.0122556 1.0397336 1.0450510 1.0686959 1.1268344 1.1341419 1.2098552 1.2328858 1.2762898 1.2966858 1.3316823 1.3835546 1.4275204 1.4507215 1.5699033 1.5879638 1.6195526 1.6664540 1.7486086 1.7783596 1.9637396 1.9926526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.44444 3149 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142302 -6.5142291 -6.5141944 -6.5141928 -6.5119750 -6.5119724 -6.5116674 -6.5116649 -6.5045756 -6.5045700 -6.5044828 -6.5044776 -5.7618658 -5.7618657 -3.3048928 -3.3048926 -3.2771298 -3.2771295 -3.2564340 -3.2564338 -1.5116029 -1.5114987 -1.5106926 -1.5105867 -1.5078543 -1.5078194 -1.5046222 -1.5046148 -1.5043534 -1.5043320 -1.5022032 -1.5020902 -1.5013491 -1.5013209 -1.4993256 -1.4993076 -1.4985954 -1.4985600 -1.4968948 -1.4968461 -0.0805700 -0.0703574 0.0372694 0.0378934 0.2354290 0.2491233 0.2814244 0.2928245 0.3970582 0.4136723 0.4269765 0.4276364 0.4711129 0.4739745 0.4989468 0.5002394 0.5488518 0.5526425 0.6623921 0.6645023 0.7042304 0.7106453 0.7931805 0.8395416 0.8570963 0.8887412 1.0048130 1.0342738 1.0409457 1.0730871 1.1288047 1.1351899 1.1993666 1.2225138 1.2709630 1.2941683 1.3153437 1.3661814 1.4415498 1.4625773 1.5487109 1.5688067 1.6283852 1.6726069 1.7367989 1.7671734 1.9720611 1.9990983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 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) : 0.1 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 15 696 4 allocate phsc 0.0 MB dimensions 696 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.46667 3150 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142326 -6.5142299 -6.5141962 -6.5141953 -6.5119737 -6.5119718 -6.5116669 -6.5116640 -6.5045757 -6.5045706 -6.5044810 -6.5044778 -5.7618644 -5.7618644 -3.3049161 -3.3049160 -3.2771276 -3.2771272 -3.2564322 -3.2564318 -1.5116351 -1.5115553 -1.5106260 -1.5105143 -1.5078728 -1.5078425 -1.5046673 -1.5046293 -1.5044098 -1.5043808 -1.5021924 -1.5020727 -1.5011848 -1.5011614 -1.4992193 -1.4992040 -1.4986111 -1.4985646 -1.4968855 -1.4968542 -0.0714662 -0.0648639 0.0401777 0.0414980 0.2348021 0.2488929 0.2667983 0.2777237 0.4064726 0.4214160 0.4260265 0.4265747 0.4657185 0.4685458 0.4986801 0.4994266 0.5485417 0.5515647 0.6631043 0.6651555 0.7025280 0.7070077 0.8034292 0.8459328 0.8546805 0.8867055 1.0000991 1.0272294 1.0399699 1.0774001 1.1272005 1.1408877 1.1928696 1.2122109 1.2659776 1.3013768 1.3019958 1.3479465 1.4575327 1.4762950 1.5297101 1.5483945 1.6404280 1.6733662 1.7316847 1.7556768 1.9795923 1.9975726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 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 15 695 4 allocate phsc 0.0 MB dimensions 695 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.18182 0.48889 3151 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142318 -6.5142308 -6.5141984 -6.5141953 -6.5119746 -6.5119691 -6.5116655 -6.5116639 -6.5045745 -6.5045719 -6.5044813 -6.5044766 -5.7618638 -5.7618637 -3.3049282 -3.3049276 -3.2771262 -3.2771261 -3.2564312 -3.2564308 -1.5116184 -1.5116151 -1.5105787 -1.5104840 -1.5078661 -1.5078512 -1.5046721 -1.5046486 -1.5044366 -1.5044015 -1.5021673 -1.5020526 -1.5010993 -1.5010873 -1.4991859 -1.4991265 -1.4986401 -1.4985620 -1.4968982 -1.4968427 -0.0654016 -0.0630504 0.0411787 0.0434083 0.2371837 0.2523259 0.2568666 0.2661141 0.4125537 0.4233520 0.4255234 0.4290731 0.4623502 0.4643406 0.4986047 0.4988866 0.5484711 0.5508788 0.6635058 0.6655287 0.7019033 0.7046948 0.8118690 0.8410842 0.8603758 0.8838785 0.9977905 1.0239663 1.0387166 1.0802581 1.1257105 1.1454278 1.1898424 1.2054176 1.2638849 1.2937207 1.3136619 1.3310063 1.4733458 1.4835366 1.5201658 1.5301443 1.6518443 1.6679231 1.7341856 1.7454567 1.9860988 1.9935883 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) : 0.1 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 97 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)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 1264.114 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.00000 3152 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140840 -6.5140730 -6.5140618 -6.5120007 -6.5119976 -6.5116824 -6.5116793 -6.5045888 -6.5045840 -6.5045289 -6.5045161 -5.7619327 -5.7619321 -3.3037139 -3.3037135 -3.2772423 -3.2772415 -3.2565350 -3.2565343 -1.5162012 -1.5161705 -1.5102941 -1.5102158 -1.5085269 -1.5083572 -1.5054936 -1.5053491 -1.5036913 -1.5035727 -1.5026165 -1.5024404 -1.5018707 -1.5018364 -1.5013480 -1.5013013 -1.4992251 -1.4991430 -1.4969050 -1.4968038 -0.2477886 -0.2249562 -0.1203043 -0.1052441 0.2219124 0.2386764 0.4003940 0.4373929 0.4945970 0.4954148 0.4962585 0.4991858 0.5109630 0.5115220 0.5130608 0.5196050 0.5467139 0.5514596 0.7308793 0.7433133 0.8436435 0.8609316 0.8697772 0.8930803 0.9656785 0.9831808 0.9912742 1.0359124 1.1566647 1.1634556 1.2242405 1.2321041 1.3192640 1.3286891 1.4368696 1.4385200 1.4483192 1.4887411 1.4966039 1.5102445 1.6358102 1.6358371 1.6680594 1.6881460 1.7588948 1.7860567 1.7992385 1.8230024 1.8376882 1.8734731 1.8921050 1.8962282 1.9069682 1.9229964 1.9276762 1.9439006 1.9947439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 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 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.02222 3153 MATRIX SIZE 724 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140867 -6.5140777 -6.5140698 -6.5120001 -6.5119983 -6.5116817 -6.5116780 -6.5045873 -6.5045834 -6.5045288 -6.5045157 -5.7619324 -5.7619318 -3.3037208 -3.3037198 -3.2772415 -3.2772409 -3.2565346 -3.2565339 -1.5162035 -1.5161499 -1.5102604 -1.5102273 -1.5085569 -1.5083906 -1.5054888 -1.5053815 -1.5036907 -1.5035720 -1.5026039 -1.5024317 -1.5019204 -1.5019113 -1.5013680 -1.5013218 -1.4992245 -1.4991393 -1.4968832 -1.4967911 -0.2472844 -0.2244655 -0.1198076 -0.1047624 0.2223922 0.2391358 0.4004322 0.4372676 0.4913469 0.4945158 0.4981717 0.5006856 0.5096213 0.5101729 0.5151459 0.5209312 0.5468767 0.5514942 0.7310052 0.7434327 0.8422843 0.8566292 0.8694190 0.8878945 0.9593632 0.9767447 0.9923522 1.0367292 1.1640455 1.1705574 1.2249503 1.2329397 1.3229173 1.3308576 1.4228274 1.4299663 1.4462123 1.4919969 1.5088182 1.5221210 1.6073866 1.6522920 1.6620881 1.6927053 1.7531048 1.7758240 1.7950703 1.8261518 1.8515363 1.8727734 1.8824765 1.9026375 1.9064697 1.9244278 1.9378558 1.9471195 1.9955872 1.9993451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 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) : 0.1 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 15 721 4 allocate phsc 0.0 MB dimensions 721 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.010 1273.610 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.04444 3154 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140942 -6.5140856 -6.5140791 -6.5140739 -6.5119983 -6.5119961 -6.5116802 -6.5116765 -6.5045852 -6.5045820 -6.5045281 -6.5045127 -5.7619314 -5.7619307 -3.3037385 -3.3037367 -3.2772397 -3.2772383 -3.2565328 -3.2565318 -1.5160960 -1.5160509 -1.5101530 -1.5100759 -1.5085694 -1.5084393 -1.5054867 -1.5054027 -1.5036570 -1.5035256 -1.5025807 -1.5023962 -1.5019422 -1.5019262 -1.5013795 -1.5013730 -1.4992056 -1.4991202 -1.4968709 -1.4967621 -0.2457723 -0.2229944 -0.1183187 -0.1033186 0.2238286 0.2405097 0.4005332 0.4368667 0.4875043 0.4918337 0.5003386 0.5026061 0.5078225 0.5085097 0.5181769 0.5237525 0.5473601 0.5515902 0.7313472 0.7437415 0.8336227 0.8496976 0.8647895 0.8777463 0.9426719 0.9597201 0.9946347 1.0387233 1.1834110 1.1883597 1.2276977 1.2359121 1.3308994 1.3328418 1.4069165 1.4087703 1.4480223 1.4940164 1.5281822 1.5410141 1.5885424 1.6263882 1.6728895 1.6939052 1.7417616 1.7572072 1.7888620 1.8313491 1.8674612 1.8727314 1.8781114 1.9032330 1.9120108 1.9399422 1.9473417 1.9579243 1.9918496 1.9996479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 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 15 717 4 allocate phsc 0.0 MB dimensions 717 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.06667 3155 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140942 -6.5140842 -6.5140801 -6.5140753 -6.5119962 -6.5119951 -6.5116794 -6.5116735 -6.5045833 -6.5045800 -6.5045262 -6.5045112 -5.7619298 -5.7619290 -3.3037670 -3.3037649 -3.2772369 -3.2772355 -3.2565302 -3.2565286 -1.5159130 -1.5158865 -1.5099104 -1.5098514 -1.5086088 -1.5084839 -1.5055214 -1.5054234 -1.5035880 -1.5034729 -1.5025561 -1.5023736 -1.5019692 -1.5019607 -1.5014373 -1.5013776 -1.4991676 -1.4990991 -1.4968467 -1.4967620 -0.2432554 -0.2205465 -0.1158407 -0.1009167 0.2262103 0.2427846 0.4006440 0.4361034 0.4837254 0.4891536 0.5006172 0.5033388 0.5065414 0.5085911 0.5213473 0.5268168 0.5480872 0.5517074 0.7318032 0.7440440 0.8146346 0.8402424 0.8538335 0.8744588 0.9197627 0.9359155 0.9972663 1.0411343 1.2036001 1.2088364 1.2359910 1.2457025 1.3244158 1.3326780 1.3980698 1.4069257 1.4522897 1.4968169 1.5179227 1.5548905 1.5924845 1.6060595 1.6596573 1.6945355 1.7318280 1.7416436 1.7845984 1.8292837 1.8613754 1.8799884 1.8837847 1.9139485 1.9231146 1.9508203 1.9550664 1.9798022 1.9929869 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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) : 0.0 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.08889 3156 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140905 -6.5140862 -6.5140830 -6.5140801 -6.5119964 -6.5119903 -6.5116762 -6.5116694 -6.5045797 -6.5045745 -6.5045242 -6.5045110 -5.7619273 -5.7619268 -3.3038051 -3.3038051 -3.2772323 -3.2772317 -3.2565255 -3.2565251 -1.5156946 -1.5155728 -1.5096049 -1.5095921 -1.5087095 -1.5085592 -1.5055426 -1.5054485 -1.5035030 -1.5033806 -1.5025189 -1.5023256 -1.5020119 -1.5019925 -1.5014820 -1.5014486 -1.4991496 -1.4990522 -1.4968103 -1.4967483 -0.2397388 -0.2171278 -0.1123794 -0.0975630 0.2295186 0.2459361 0.4006781 0.4348572 0.4802746 0.4866696 0.4990075 0.5016340 0.5075488 0.5098658 0.5243795 0.5294290 0.5487696 0.5519103 0.7320961 0.7437608 0.7920307 0.8179074 0.8515369 0.8721392 0.8955470 0.9084727 0.9999452 1.0435079 1.2076189 1.2200774 1.2580037 1.2697401 1.3096814 1.3218623 1.4049102 1.4162006 1.4609722 1.4970866 1.5022174 1.5436572 1.5910222 1.6034346 1.6481634 1.6809399 1.7293708 1.7399602 1.7780624 1.8227281 1.8530889 1.8850767 1.8875968 1.9248655 1.9387966 1.9595269 1.9654923 1.9985560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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) : 0.1 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.11111 3157 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140949 -6.5140914 -6.5140884 -6.5140855 -6.5119956 -6.5119928 -6.5116756 -6.5116690 -6.5045788 -6.5045751 -6.5045238 -6.5045104 -5.7619245 -5.7619240 -3.3038548 -3.3038546 -3.2772276 -3.2772271 -3.2565216 -3.2565209 -1.5153502 -1.5152830 -1.5093057 -1.5092450 -1.5088202 -1.5087081 -1.5056456 -1.5055147 -1.5034079 -1.5033169 -1.5024961 -1.5023167 -1.5020568 -1.5020309 -1.5016147 -1.5015721 -1.4991264 -1.4990281 -1.4968178 -1.4967785 -0.2352298 -0.2127473 -0.1079434 -0.0932693 0.2337227 0.2499267 0.4005244 0.4329892 0.4773317 0.4844405 0.4964760 0.4991271 0.5090569 0.5111710 0.5269960 0.5311253 0.5487562 0.5524618 0.7312543 0.7412270 0.7711658 0.7940599 0.8486258 0.8593857 0.8800337 0.8831872 1.0026042 1.0456273 1.2007237 1.2170902 1.2778779 1.2901680 1.3084516 1.3232964 1.4090658 1.4181038 1.4755143 1.4858934 1.5142248 1.5239113 1.5764856 1.5927571 1.6403771 1.6603915 1.7386461 1.7575522 1.7675345 1.8116711 1.8452675 1.8884271 1.8899944 1.9317412 1.9523760 1.9624007 1.9888904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.13333 3158 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5140983 -6.5140965 -6.5140918 -6.5119920 -6.5119900 -6.5116718 -6.5116684 -6.5045761 -6.5045737 -6.5045201 -6.5045077 -5.7619212 -5.7619206 -3.3039138 -3.3039131 -3.2772220 -3.2772208 -3.2565161 -3.2565159 -1.5150168 -1.5149651 -1.5090994 -1.5090324 -1.5086998 -1.5086809 -1.5057537 -1.5056422 -1.5033302 -1.5032375 -1.5024717 -1.5023507 -1.5020967 -1.5020389 -1.5017361 -1.5016891 -1.4990845 -1.4989928 -1.4968148 -1.4967184 -0.2297386 -0.2074175 -0.1025443 -0.0880485 0.2387805 0.2547026 0.4000475 0.4303891 0.4749665 0.4823669 0.4934102 0.4963865 0.5100803 0.5117702 0.5288835 0.5317000 0.5477680 0.5531594 0.7250207 0.7348608 0.7571033 0.7752995 0.8281724 0.8442148 0.8610560 0.8821947 1.0052079 1.0473033 1.1857189 1.2053190 1.2770765 1.2866569 1.3407671 1.3488438 1.3935085 1.4178764 1.4761244 1.4875637 1.5210276 1.5325501 1.5632307 1.5780905 1.6209786 1.6393516 1.7424874 1.7721225 1.7832063 1.8008537 1.8405583 1.8876549 1.8941919 1.9291674 1.9593245 1.9749471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.15556 3159 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5141084 -6.5141053 -6.5141006 -6.5119932 -6.5119922 -6.5116725 -6.5116697 -6.5045773 -6.5045741 -6.5045202 -6.5045088 -5.7619175 -5.7619169 -3.3039814 -3.3039803 -3.2772161 -3.2772147 -3.2565112 -3.2565109 -1.5146756 -1.5146292 -1.5092522 -1.5091385 -1.5082982 -1.5082792 -1.5059014 -1.5058015 -1.5032720 -1.5031977 -1.5025535 -1.5025023 -1.5021176 -1.5020225 -1.5018776 -1.5018552 -1.4990794 -1.4989956 -1.4968500 -1.4967393 -0.2232794 -0.2011553 -0.0961996 -0.0819213 0.2446297 0.2601836 0.3990995 0.4269922 0.4730485 0.4799828 0.4899885 0.4934079 0.5097541 0.5109610 0.5296613 0.5313918 0.5462711 0.5532988 0.7108799 0.7259507 0.7484326 0.7670114 0.8021166 0.8187405 0.8594629 0.8832171 1.0076461 1.0482387 1.1657924 1.1877925 1.2767859 1.2846636 1.3457727 1.3743615 1.3975997 1.4094004 1.4710816 1.4907980 1.5177731 1.5317207 1.5759902 1.5848322 1.5995101 1.6183737 1.7234125 1.7704547 1.8051029 1.8261754 1.8433050 1.8861094 1.8973898 1.9206714 1.9546157 1.9924245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.17778 3160 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141200 -6.5141162 -6.5141140 -6.5141088 -6.5119917 -6.5119898 -6.5116711 -6.5116683 -6.5045762 -6.5045720 -6.5045177 -6.5045070 -5.7619133 -5.7619128 -3.3040547 -3.3040535 -3.2772086 -3.2772085 -3.2565053 -3.2565046 -1.5142872 -1.5142357 -1.5094267 -1.5092967 -1.5077942 -1.5077773 -1.5060202 -1.5059324 -1.5031958 -1.5031585 -1.5026578 -1.5026009 -1.5021427 -1.5020895 -1.5019344 -1.5018495 -1.4990423 -1.4989813 -1.4968355 -1.4967352 -0.2158698 -0.1939825 -0.0889300 -0.0749139 0.2511817 0.2662570 0.3975302 0.4227716 0.4711016 0.4761410 0.4865572 0.4900849 0.5066414 0.5085361 0.5292911 0.5306818 0.5449779 0.5525199 0.6968785 0.7135647 0.7426033 0.7638217 0.7799413 0.7949305 0.8605409 0.8845344 1.0097031 1.0479803 1.1446752 1.1686724 1.2792371 1.2853396 1.3190973 1.3723553 1.4061410 1.4176344 1.4826463 1.4947407 1.5094549 1.5186443 1.5646669 1.5888864 1.6161822 1.6244108 1.7058337 1.7483016 1.8283785 1.8500317 1.8720142 1.8828474 1.8997384 1.9088483 1.9481869 1.9978697 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 93 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.20000 3161 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141327 -6.5141261 -6.5141165 -6.5141137 -6.5119908 -6.5119878 -6.5116708 -6.5116675 -6.5045740 -6.5045709 -6.5045147 -6.5045049 -5.7619088 -5.7619083 -3.3041323 -3.3041316 -3.2772012 -3.2772008 -3.2564985 -3.2564979 -1.5138895 -1.5138382 -1.5096358 -1.5094665 -1.5072405 -1.5072091 -1.5061627 -1.5060557 -1.5032126 -1.5031482 -1.5027421 -1.5026899 -1.5022592 -1.5021650 -1.5018054 -1.5017162 -1.4990033 -1.4989359 -1.4968394 -1.4967409 -0.2075339 -0.1859282 -0.0807655 -0.0670629 0.2583001 0.2727479 0.3951897 0.4176911 0.4674636 0.4693914 0.4834519 0.4862677 0.5018145 0.5037657 0.5280986 0.5295596 0.5444137 0.5510928 0.6862810 0.7023804 0.7335546 0.7532173 0.7706911 0.7797386 0.8619311 0.8856328 1.0110222 1.0459903 1.1250725 1.1512333 1.2771397 1.2833328 1.2997492 1.3453190 1.4016922 1.4202232 1.4798335 1.5026593 1.5191102 1.5289281 1.5436918 1.5731331 1.6354784 1.6558479 1.7074215 1.7294640 1.8332003 1.8689415 1.8813921 1.8919936 1.8965293 1.9205385 1.9484696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.22222 3162 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141459 -6.5141351 -6.5141287 -6.5141223 -6.5119893 -6.5119854 -6.5116695 -6.5116653 -6.5045726 -6.5045678 -6.5045101 -6.5045020 -5.7619040 -5.7619037 -3.3042143 -3.3042137 -3.2771935 -3.2771922 -3.2564909 -3.2564902 -1.5135025 -1.5134565 -1.5098380 -1.5096886 -1.5067865 -1.5067104 -1.5062467 -1.5061146 -1.5032988 -1.5032108 -1.5027917 -1.5027339 -1.5023938 -1.5022273 -1.5016171 -1.5015474 -1.4989391 -1.4988819 -1.4968372 -1.4967455 -0.1983025 -0.1770306 -0.0717456 -0.0584169 0.2657698 0.2793854 0.3919261 0.4116440 0.4563107 0.4622271 0.4798708 0.4825297 0.4970159 0.4983894 0.5257186 0.5276671 0.5447260 0.5497992 0.6791070 0.6937570 0.7204157 0.7381136 0.7689414 0.7765265 0.8631317 0.8861404 1.0111583 1.0419799 1.1088154 1.1373498 1.2500448 1.2867719 1.2998036 1.3155654 1.3878838 1.4073760 1.4644627 1.4921508 1.5172190 1.5505997 1.5604603 1.5712103 1.6354291 1.6716468 1.7301338 1.7405377 1.8359218 1.8543438 1.8728770 1.8835462 1.9134832 1.9573901 1.9649024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.24444 3163 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141528 -6.5141464 -6.5141380 -6.5141328 -6.5119863 -6.5119841 -6.5116686 -6.5116655 -6.5045693 -6.5045683 -6.5045083 -6.5044994 -5.7618993 -5.7618989 -3.3042984 -3.3042981 -3.2771851 -3.2771843 -3.2564839 -3.2564829 -1.5130950 -1.5130334 -1.5100303 -1.5099466 -1.5067128 -1.5065770 -1.5058842 -1.5058255 -1.5034491 -1.5033426 -1.5028431 -1.5028014 -1.5024818 -1.5023178 -1.5014262 -1.5013318 -1.4988826 -1.4988320 -1.4968599 -1.4967563 -0.1882162 -0.1673394 -0.0619238 -0.0490422 0.2732232 0.2857270 0.3876176 0.4044240 0.4406013 0.4510932 0.4748070 0.4790300 0.4914481 0.4968252 0.5218265 0.5243278 0.5458156 0.5493791 0.6740985 0.6861891 0.7091957 0.7268858 0.7698494 0.7778358 0.8638340 0.8857748 1.0098157 1.0364840 1.0969575 1.1274244 1.2203890 1.2812926 1.2916817 1.3027248 1.3733763 1.3885135 1.4453820 1.4746294 1.5070036 1.5552645 1.5639065 1.5999042 1.6534013 1.6663523 1.7647153 1.7741536 1.8374052 1.8389922 1.8572959 1.8723186 1.9256145 1.9850500 1.9913666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.26667 3164 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141628 -6.5141572 -6.5141417 -6.5141388 -6.5119862 -6.5119837 -6.5116649 -6.5116645 -6.5045674 -6.5045646 -6.5045057 -6.5044978 -5.7618945 -5.7618943 -3.3043830 -3.3043824 -3.2771770 -3.2771763 -3.2564762 -3.2564760 -1.5126823 -1.5126433 -1.5102701 -1.5101816 -1.5068446 -1.5066986 -1.5052554 -1.5052212 -1.5035792 -1.5035140 -1.5029848 -1.5029290 -1.5024496 -1.5023221 -1.5011312 -1.5011010 -1.4988344 -1.4987782 -1.4968571 -1.4968110 -0.1773288 -0.1569210 -0.0513714 -0.0390269 0.2799977 0.2910584 0.3822537 0.3957871 0.4237284 0.4359458 0.4687824 0.4735288 0.4891507 0.4965073 0.5166710 0.5195521 0.5473864 0.5499878 0.6697371 0.6785672 0.7031056 0.7219612 0.7722910 0.7798004 0.8637891 0.8844888 1.0073034 1.0309997 1.0894593 1.1203789 1.1920903 1.2536854 1.2861708 1.3022214 1.3602235 1.3732866 1.4253055 1.4516403 1.5041161 1.5483933 1.5571385 1.6064250 1.6831973 1.6945782 1.7834110 1.7933267 1.8330426 1.8454410 1.8587130 1.8605159 1.9344221 1.9971158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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 15 703 4 allocate phsc 0.0 MB dimensions 703 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3308.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.28889 3165 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141692 -6.5141681 -6.5141547 -6.5141505 -6.5119846 -6.5119808 -6.5116642 -6.5116627 -6.5045680 -6.5045640 -6.5045023 -6.5044954 -5.7618897 -5.7618894 -3.3044668 -3.3044663 -3.2771689 -3.2771684 -3.2564692 -3.2564688 -1.5123317 -1.5122918 -1.5104693 -1.5103539 -1.5069511 -1.5068512 -1.5047557 -1.5046962 -1.5037028 -1.5036497 -1.5032051 -1.5031387 -1.5023948 -1.5022941 -1.5008842 -1.5008336 -1.4987716 -1.4987299 -1.4968755 -1.4968153 -0.1657103 -0.1458640 -0.0401871 -0.0284944 0.2848414 0.2943009 0.3761629 0.3858358 0.4081601 0.4188241 0.4620604 0.4663642 0.4890670 0.4964856 0.5111850 0.5140470 0.5490922 0.5512821 0.6656025 0.6718166 0.7020416 0.7219264 0.7749672 0.7818639 0.8628134 0.8827169 1.0047075 1.0271024 1.0848500 1.1142518 1.1667049 1.2257169 1.2767924 1.2952352 1.3461761 1.3681241 1.4081635 1.4293090 1.4986369 1.5349319 1.5550201 1.5947334 1.7248403 1.7372146 1.7670561 1.7890433 1.8317141 1.8414341 1.8804259 1.8916813 1.9439091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 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 15 699 4 allocate phsc 0.0 MB dimensions 699 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11384.403 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.020 555.784 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.31111 3166 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141791 -6.5141760 -6.5141599 -6.5141572 -6.5119815 -6.5119774 -6.5116628 -6.5116618 -6.5045671 -6.5045609 -6.5044991 -6.5044927 -5.7618851 -5.7618848 -3.3045475 -3.3045467 -3.2771615 -3.2771608 -3.2564623 -3.2564617 -1.5120226 -1.5119762 -1.5106170 -1.5104997 -1.5071157 -1.5069784 -1.5043246 -1.5042494 -1.5037463 -1.5036398 -1.5033587 -1.5032755 -1.5023159 -1.5022050 -1.5006149 -1.5005595 -1.4987208 -1.4986762 -1.4968556 -1.4968179 -0.1534561 -0.1342874 -0.0285056 -0.0176124 0.2856175 0.2942341 0.3700263 0.3755994 0.3946319 0.4026160 0.4550635 0.4586891 0.4895278 0.4958793 0.5066120 0.5087307 0.5506659 0.5528460 0.6623573 0.6669218 0.7044343 0.7240886 0.7764974 0.7847372 0.8609221 0.8813834 1.0032985 1.0256657 1.0801331 1.1072104 1.1462567 1.1995641 1.2651069 1.2802527 1.3330966 1.3647143 1.3976403 1.4134976 1.4831805 1.5330472 1.5424956 1.5904272 1.7375423 1.7551486 1.7762913 1.7933101 1.8246528 1.8334342 1.9220914 1.9243422 1.9594585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.33333 3167 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141946 -6.5141879 -6.5141662 -6.5141646 -6.5119799 -6.5119782 -6.5116641 -6.5116619 -6.5045698 -6.5045627 -6.5044975 -6.5044907 -5.7618809 -5.7618805 -3.3046243 -3.3046231 -3.2771546 -3.2771541 -3.2564560 -3.2564555 -1.5117766 -1.5117129 -1.5107715 -1.5106670 -1.5072678 -1.5071754 -1.5042272 -1.5041750 -1.5037858 -1.5036826 -1.5032068 -1.5031782 -1.5022702 -1.5021634 -1.5003634 -1.5003154 -1.4987374 -1.4986465 -1.4968731 -1.4968323 -0.1406924 -0.1223526 -0.0165146 -0.0066123 0.2804156 0.2899674 0.3605516 0.3691753 0.3797734 0.3943375 0.4484126 0.4513043 0.4895343 0.4937785 0.5038868 0.5045307 0.5519552 0.5543218 0.6604136 0.6639894 0.7086385 0.7262535 0.7763039 0.7892133 0.8586378 0.8812709 1.0038318 1.0266768 1.0713704 1.0987877 1.1327479 1.1758691 1.2537441 1.2611578 1.3188902 1.3535000 1.3943282 1.4102687 1.4638905 1.5220898 1.5386276 1.5947567 1.7138758 1.7349603 1.7946183 1.8101673 1.8329912 1.8547222 1.9422398 1.9621521 1.9848129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.35556 3168 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142043 -6.5142024 -6.5141725 -6.5141689 -6.5119772 -6.5119765 -6.5116654 -6.5116641 -6.5045713 -6.5045656 -6.5044948 -6.5044890 -5.7618769 -5.7618766 -3.3046950 -3.3046938 -3.2771481 -3.2771480 -3.2564504 -3.2564502 -1.5115944 -1.5115310 -1.5108500 -1.5107463 -1.5074128 -1.5073619 -1.5043358 -1.5042747 -1.5038898 -1.5038396 -1.5028232 -1.5027801 -1.5021954 -1.5020913 -1.5001223 -1.5000911 -1.4987179 -1.4986527 -1.4968922 -1.4968323 -0.1275945 -0.1102823 -0.0044709 0.0041930 0.2701372 0.2814886 0.3454583 0.3581316 0.3746571 0.3947542 0.4426015 0.4447911 0.4883440 0.4903789 0.5015907 0.5031110 0.5528787 0.5554816 0.6596786 0.6626624 0.7131770 0.7270554 0.7752961 0.7954374 0.8569087 0.8823946 1.0063513 1.0291923 1.0582493 1.0883722 1.1263346 1.1550341 1.2390121 1.2462104 1.3045103 1.3361743 1.3929702 1.4156969 1.4488361 1.5008175 1.5470684 1.6024610 1.6888565 1.7105133 1.7787716 1.8031682 1.8789602 1.8948380 1.9551402 1.9918238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.37778 3169 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142128 -6.5142087 -6.5141772 -6.5141753 -6.5119768 -6.5119737 -6.5116658 -6.5116647 -6.5045724 -6.5045659 -6.5044932 -6.5044845 -5.7618733 -5.7618732 -3.3047579 -3.3047575 -3.2771425 -3.2771416 -3.2564456 -3.2564448 -1.5115215 -1.5113910 -1.5108710 -1.5107606 -1.5075541 -1.5075151 -1.5044398 -1.5043912 -1.5040291 -1.5039888 -1.5024568 -1.5024051 -1.5020337 -1.5020012 -1.4998846 -1.4998408 -1.4986909 -1.4986295 -1.4968782 -1.4968237 -0.1144025 -0.0983844 0.0072720 0.0143886 0.2576251 0.2704742 0.3277947 0.3399271 0.3805762 0.4001075 0.4378843 0.4393967 0.4857100 0.4865512 0.5003694 0.5026057 0.5534035 0.5562061 0.6598473 0.6624813 0.7163537 0.7262715 0.7749930 0.8035180 0.8562603 0.8841219 1.0103517 1.0294902 1.0473383 1.0751680 1.1243774 1.1373855 1.2203158 1.2366793 1.2932275 1.3188236 1.3847842 1.4219248 1.4450074 1.4834813 1.5570212 1.6112093 1.6644379 1.6856806 1.7599381 1.7917426 1.9253785 1.9306547 1.9726929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.40000 3170 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142164 -6.5141822 -6.5141810 -6.5119761 -6.5119732 -6.5116657 -6.5116646 -6.5045727 -6.5045660 -6.5044910 -6.5044827 -5.7618702 -5.7618701 -3.3048124 -3.3048123 -3.2771375 -3.2771366 -3.2564411 -3.2564402 -1.5115278 -1.5113961 -1.5108130 -1.5106855 -1.5076700 -1.5076364 -1.5045411 -1.5045013 -1.5041523 -1.5041204 -1.5023100 -1.5022026 -1.5017933 -1.5017639 -1.4996413 -1.4996261 -1.4986588 -1.4986025 -1.4968847 -1.4968396 -0.1014509 -0.0870856 0.0182456 0.0234649 0.2455253 0.2593134 0.3091742 0.3212595 0.3894241 0.4080573 0.4343093 0.4350961 0.4818906 0.4827202 0.4998853 0.5020707 0.5535790 0.5564627 0.6605839 0.6630033 0.7166199 0.7245679 0.7771368 0.8132632 0.8562365 0.8855934 1.0146762 1.0215226 1.0471493 1.0608050 1.1207566 1.1259329 1.2036664 1.2258268 1.2864106 1.3059594 1.3689386 1.4202387 1.4519188 1.4774963 1.5678194 1.6182734 1.6427064 1.6614133 1.7416841 1.7781241 1.9520382 1.9681643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 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) : 0.1 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 15 699 4 allocate phsc 0.0 MB dimensions 699 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.22727 0.42222 3171 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142233 -6.5141877 -6.5141872 -6.5119758 -6.5119726 -6.5116674 -6.5116648 -6.5045736 -6.5045664 -6.5044890 -6.5044816 -5.7618677 -5.7618676 -3.3048579 -3.3048577 -3.2771333 -3.2771325 -3.2564373 -3.2564365 -1.5115848 -1.5114603 -1.5107208 -1.5106012 -1.5077864 -1.5077711 -1.5046276 -1.5046046 -1.5042776 -1.5042297 -1.5022474 -1.5021359 -1.5015287 -1.5015035 -1.4994631 -1.4994506 -1.4986555 -1.4985979 -1.4968908 -1.4968558 -0.0892027 -0.0769678 0.0278766 0.0308850 0.2357819 0.2500808 0.2908312 0.3030635 0.3993469 0.4171539 0.4316620 0.4319461 0.4773850 0.4786405 0.4995953 0.5013567 0.5535198 0.5563052 0.6615781 0.6638731 0.7144846 0.7220012 0.7826401 0.8240556 0.8555918 0.8861064 1.0106449 1.0195214 1.0473636 1.0517301 1.1113376 1.1233786 1.1901980 1.2132867 1.2808129 1.3028765 1.3505255 1.4070368 1.4648206 1.4851889 1.5783789 1.6108285 1.6331740 1.6413196 1.7253145 1.7634595 1.9647489 1.9989545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.669 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.44444 3172 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142295 -6.5142266 -6.5141937 -6.5141885 -6.5119749 -6.5119734 -6.5116664 -6.5116646 -6.5045728 -6.5045665 -6.5044875 -6.5044807 -5.7618658 -5.7618656 -3.3048929 -3.3048918 -3.2771299 -3.2771292 -3.2564342 -3.2564336 -1.5116184 -1.5115406 -1.5106368 -1.5105288 -1.5078544 -1.5078358 -1.5046866 -1.5046519 -1.5043585 -1.5042689 -1.5022087 -1.5020808 -1.5013072 -1.5012826 -1.4993255 -1.4993068 -1.4986257 -1.4985557 -1.4969001 -1.4968885 -0.0782841 -0.0687788 0.0355614 0.0362504 0.2296896 0.2443420 0.2738612 0.2860963 0.4090698 0.4262069 0.4291638 0.4307679 0.4724588 0.4741370 0.4993229 0.5005505 0.5533775 0.5558709 0.6625865 0.6648020 0.7118517 0.7186038 0.7908324 0.8347787 0.8532120 0.8853692 1.0033927 1.0212043 1.0372129 1.0561884 1.1050913 1.1210660 1.1800236 1.2006969 1.2766590 1.3090614 1.3325454 1.3889498 1.4807502 1.4995476 1.5819994 1.5958152 1.6167779 1.6427373 1.7128528 1.7485667 1.9748154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 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 15 696 4 allocate phsc 0.0 MB dimensions 696 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.605 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.46667 3173 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142311 -6.5141961 -6.5141942 -6.5119736 -6.5119716 -6.5116661 -6.5116620 -6.5045711 -6.5045652 -6.5044831 -6.5044788 -5.7618644 -5.7618644 -3.3049160 -3.3049157 -3.2771274 -3.2771267 -3.2564315 -3.2564308 -1.5116470 -1.5115974 -1.5105809 -1.5104637 -1.5079028 -1.5078839 -1.5047040 -1.5046857 -1.5043842 -1.5043476 -1.5021829 -1.5020509 -1.5011553 -1.5011282 -1.4992242 -1.4992065 -1.4985964 -1.4985021 -1.4968957 -1.4968522 -0.0694910 -0.0633791 0.0395017 0.0408283 0.2277394 0.2429372 0.2595548 0.2713184 0.4170656 0.4272797 0.4301681 0.4351795 0.4675641 0.4693992 0.4991016 0.4998082 0.5532873 0.5553520 0.6633987 0.6655592 0.7099340 0.7152853 0.7999520 0.8419551 0.8511099 0.8834271 0.9988213 1.0207802 1.0307925 1.0601258 1.1012725 1.1201400 1.1729568 1.1899621 1.2768991 1.3154476 1.3215483 1.3701266 1.4981589 1.5156567 1.5668883 1.5842060 1.6140663 1.6438648 1.7074971 1.7341948 1.9835983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 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 15 695 4 allocate phsc 0.0 MB dimensions 695 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 1050.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.22727 0.48889 3174 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142302 -6.5141973 -6.5141947 -6.5119737 -6.5119699 -6.5116647 -6.5116630 -6.5045702 -6.5045664 -6.5044838 -6.5044789 -5.7618638 -5.7618637 -3.3049279 -3.3049274 -3.2771261 -3.2771258 -3.2564307 -3.2564303 -1.5116499 -1.5116233 -1.5105487 -1.5104303 -1.5079010 -1.5078826 -1.5047230 -1.5046856 -1.5044113 -1.5043776 -1.5021529 -1.5020311 -1.5010756 -1.5010580 -1.4991780 -1.4991502 -1.4985925 -1.4985141 -1.4969036 -1.4968552 -0.0637153 -0.0615195 0.0409516 0.0434650 0.2288155 0.2448509 0.2505181 0.2605979 0.4214390 0.4260621 0.4314736 0.4407109 0.4641304 0.4655998 0.4990238 0.4993050 0.5532742 0.5549784 0.6638514 0.6659813 0.7091040 0.7131385 0.8069515 0.8401492 0.8547592 0.8811849 0.9966817 1.0197446 1.0278950 1.0626450 1.0989020 1.1207480 1.1692927 1.1833347 1.2803745 1.3047636 1.3353351 1.3520473 1.5153920 1.5258102 1.5557343 1.5662953 1.6219820 1.6399707 1.7106759 1.7216159 1.9907469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 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 15 721 4 allocate phsc 0.0 MB dimensions 721 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3123.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 636.805 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.00000 3175 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140919 -6.5140835 -6.5140733 -6.5140608 -6.5120047 -6.5119981 -6.5116771 -6.5116754 -6.5045871 -6.5045806 -6.5045283 -6.5045209 -5.7619326 -5.7619321 -3.3037137 -3.3037135 -3.2772419 -3.2772403 -3.2565345 -3.2565344 -1.5161662 -1.5161377 -1.5103079 -1.5102248 -1.5085160 -1.5083634 -1.5054573 -1.5053430 -1.5036708 -1.5035069 -1.5026819 -1.5025214 -1.5018185 -1.5017744 -1.5013773 -1.5013395 -1.4991741 -1.4990747 -1.4969758 -1.4968014 -0.2430658 -0.2212086 -0.1303107 -0.1143691 0.2384563 0.2565433 0.3993395 0.4349583 0.4903056 0.4915669 0.4935849 0.4950128 0.5122968 0.5126759 0.5141370 0.5192171 0.5435238 0.5491751 0.7188755 0.7282416 0.8394205 0.8616207 0.8661651 0.8975619 0.9565927 0.9759400 1.0040341 1.0519094 1.1574112 1.1644947 1.2411741 1.2508612 1.3236408 1.3298930 1.4230734 1.4507770 1.4624993 1.4630034 1.5134617 1.5286615 1.6361624 1.6372472 1.6656356 1.6857263 1.7475075 1.7663080 1.7819232 1.8021181 1.8335985 1.8616867 1.8788341 1.8922408 1.9086117 1.9092401 1.9289552 1.9441433 1.9884741 1.9994654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 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 15 720 4 allocate phsc 0.0 MB dimensions 720 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7464.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 1257.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.02222 3176 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140838 -6.5140717 -6.5140654 -6.5120028 -6.5119978 -6.5116763 -6.5116742 -6.5045865 -6.5045791 -6.5045285 -6.5045186 -5.7619323 -5.7619317 -3.3037200 -3.3037186 -3.2772402 -3.2772397 -3.2565340 -3.2565332 -1.5161489 -1.5160818 -1.5102731 -1.5102066 -1.5085259 -1.5083854 -1.5054270 -1.5053629 -1.5036592 -1.5034856 -1.5026644 -1.5024989 -1.5018050 -1.5017924 -1.5013976 -1.5013588 -1.4991635 -1.4990657 -1.4969697 -1.4967917 -0.2425640 -0.2207216 -0.1298051 -0.1138800 0.2389188 0.2569849 0.3993794 0.4348280 0.4888539 0.4895439 0.4948882 0.4963626 0.5107204 0.5113523 0.5162366 0.5210029 0.5436636 0.5492170 0.7190077 0.7283833 0.8386913 0.8601228 0.8626121 0.8921010 0.9501603 0.9694148 1.0050091 1.0527969 1.1651366 1.1722541 1.2418244 1.2515054 1.3276282 1.3330526 1.4195148 1.4372909 1.4528334 1.4671628 1.5249120 1.5372896 1.6110944 1.6517310 1.6602740 1.6881413 1.7348152 1.7611346 1.7829146 1.8121989 1.8420110 1.8620454 1.8784988 1.8948701 1.8992985 1.9203528 1.9347154 1.9455535 1.9916894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 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 15 721 4 allocate phsc 0.0 MB dimensions 721 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2939.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 1260.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.04444 3177 MATRIX SIZE 721 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140934 -6.5140828 -6.5140791 -6.5140741 -6.5120019 -6.5119976 -6.5116752 -6.5116720 -6.5045844 -6.5045765 -6.5045293 -6.5045190 -5.7619313 -5.7619307 -3.3037383 -3.3037363 -3.2772387 -3.2772383 -3.2565323 -3.2565312 -1.5160721 -1.5160159 -1.5101594 -1.5101160 -1.5085595 -1.5084504 -1.5054821 -1.5053914 -1.5036114 -1.5034594 -1.5026581 -1.5024813 -1.5018785 -1.5018756 -1.5014153 -1.5013887 -1.4991370 -1.4990515 -1.4969745 -1.4967864 -0.2410598 -0.2192619 -0.1282894 -0.1124140 0.2403016 0.2583043 0.3994772 0.4344052 0.4850879 0.4878248 0.4954478 0.4987746 0.5087608 0.5096675 0.5193377 0.5243721 0.5440994 0.5493194 0.7193824 0.7287853 0.8338677 0.8502980 0.8600538 0.8787232 0.9331262 0.9521019 1.0072752 1.0549525 1.1857049 1.1926448 1.2433871 1.2532877 1.3378012 1.3396522 1.4074125 1.4159926 1.4448158 1.4700864 1.5359159 1.5499479 1.5962354 1.6281183 1.6662133 1.6895819 1.7212109 1.7398402 1.7923375 1.8237221 1.8605572 1.8642538 1.8788041 1.8910495 1.9079429 1.9316173 1.9465262 1.9506073 1.9960188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 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 15 718 4 allocate phsc 0.0 MB dimensions 718 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 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.06667 3178 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140851 -6.5140822 -6.5140762 -6.5120008 -6.5119958 -6.5116725 -6.5116713 -6.5045831 -6.5045747 -6.5045276 -6.5045177 -5.7619296 -5.7619291 -3.3037664 -3.3037652 -3.2772359 -3.2772355 -3.2565292 -3.2565287 -1.5159104 -1.5158489 -1.5099305 -1.5098969 -1.5086192 -1.5084910 -1.5055110 -1.5054402 -1.5035499 -1.5034097 -1.5026322 -1.5024551 -1.5019271 -1.5018968 -1.5014501 -1.5014332 -1.4991187 -1.4990164 -1.4969729 -1.4967630 -0.2385560 -0.2168329 -0.1257668 -0.1099745 0.2425917 0.2604850 0.3995753 0.4336071 0.4813152 0.4858030 0.4954046 0.5001088 0.5074124 0.5091196 0.5225040 0.5277306 0.5449242 0.5494204 0.7199454 0.7293327 0.8176684 0.8409875 0.8520423 0.8689893 0.9098591 0.9280671 1.0099292 1.0574943 1.2129132 1.2183396 1.2460798 1.2572212 1.3399363 1.3459206 1.3969146 1.4043279 1.4458417 1.4741802 1.5192444 1.5551978 1.5948501 1.6075923 1.6549035 1.6881318 1.7150660 1.7286318 1.7962498 1.8307506 1.8697228 1.8712930 1.8791975 1.8999009 1.9210069 1.9421839 1.9557436 1.9682566 1.9973764 1.9994265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.08889 3179 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140851 -6.5140815 -6.5140791 -6.5119999 -6.5119938 -6.5116711 -6.5116686 -6.5045795 -6.5045729 -6.5045248 -6.5045155 -5.7619273 -5.7619269 -3.3038054 -3.3038046 -3.2772320 -3.2772312 -3.2565254 -3.2565253 -1.5156716 -1.5155430 -1.5096164 -1.5095951 -1.5086797 -1.5085924 -1.5055583 -1.5054552 -1.5034775 -1.5033393 -1.5025827 -1.5023994 -1.5019635 -1.5019528 -1.5015228 -1.5015091 -1.4990997 -1.4989853 -1.4969307 -1.4967479 -0.2350577 -0.2134409 -0.1222420 -0.1065680 0.2457655 0.2634984 0.3995780 0.4322998 0.4778255 0.4838185 0.4945758 0.4994535 0.5077824 0.5095567 0.5253572 0.5302379 0.5461754 0.5494473 0.7205445 0.7297509 0.7947881 0.8206195 0.8481247 0.8650334 0.8856299 0.9006012 1.0125420 1.0598356 1.2279599 1.2362825 1.2596835 1.2717018 1.3311356 1.3390408 1.3997250 1.4094745 1.4542437 1.4813306 1.4965486 1.5395186 1.5831795 1.5917589 1.6452995 1.6696655 1.7230219 1.7405657 1.7943862 1.8324332 1.8680172 1.8734429 1.8806350 1.9182876 1.9390441 1.9554681 1.9606403 1.9935155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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) : 0.1 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.11111 3180 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140894 -6.5140849 -6.5140836 -6.5119982 -6.5119898 -6.5116714 -6.5116681 -6.5045777 -6.5045710 -6.5045246 -6.5045142 -5.7619244 -5.7619241 -3.3038546 -3.3038541 -3.2772274 -3.2772264 -3.2565216 -3.2565211 -1.5153232 -1.5152422 -1.5092577 -1.5092188 -1.5087902 -1.5086566 -1.5056381 -1.5055261 -1.5033932 -1.5032743 -1.5025125 -1.5023695 -1.5020454 -1.5019850 -1.5016322 -1.5015957 -1.4990797 -1.4989657 -1.4969073 -1.4967517 -0.2305731 -0.2090952 -0.1177228 -0.1022034 0.2497863 0.2672993 0.3993554 0.4303440 0.4748270 0.4820437 0.4929531 0.4974668 0.5092116 0.5106602 0.5274962 0.5313385 0.5473780 0.5495785 0.7207822 0.7292646 0.7715490 0.7960648 0.8436106 0.8513648 0.8726506 0.8749657 1.0149644 1.0616576 1.2207193 1.2358969 1.2834063 1.2967539 1.3266641 1.3346122 1.4017667 1.4150062 1.4700338 1.4765432 1.5007318 1.5175823 1.5622429 1.5730896 1.6275964 1.6469754 1.7462645 1.7687926 1.7858635 1.8267457 1.8614721 1.8723616 1.8843523 1.9369809 1.9513222 1.9608986 1.9808583 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)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.13333 3181 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5141001 -6.5140981 -6.5140921 -6.5119983 -6.5119936 -6.5116727 -6.5116665 -6.5045763 -6.5045715 -6.5045254 -6.5045158 -5.7619212 -5.7619208 -3.3039141 -3.3039140 -3.2772226 -3.2772212 -3.2565169 -3.2565168 -1.5150301 -1.5149413 -1.5090958 -1.5090289 -1.5087383 -1.5087110 -1.5057681 -1.5056709 -1.5033364 -1.5032254 -1.5025210 -1.5023919 -1.5021174 -1.5020794 -1.5018004 -1.5017345 -1.4990598 -1.4989846 -1.4969224 -1.4967687 -0.2251125 -0.2038088 -0.1122197 -0.0968953 0.2545997 0.2718218 0.3987546 0.4276180 0.4724152 0.4804783 0.4906315 0.4950080 0.5106430 0.5118377 0.5284268 0.5310129 0.5472185 0.5504177 0.7192071 0.7259333 0.7525961 0.7739847 0.8196189 0.8365876 0.8565983 0.8747599 1.0170856 1.0626716 1.2038873 1.2243402 1.2902791 1.3073774 1.3428006 1.3527101 1.3917278 1.4153532 1.4695044 1.4803472 1.5065734 1.5186355 1.5499293 1.5586814 1.6024331 1.6228806 1.7645697 1.7838230 1.8027075 1.8155872 1.8567958 1.8720620 1.8871151 1.9404411 1.9610601 1.9715533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.15556 3182 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5141096 -6.5141065 -6.5140985 -6.5119919 -6.5119899 -6.5116722 -6.5116652 -6.5045727 -6.5045684 -6.5045216 -6.5045136 -5.7619174 -5.7619170 -3.3039812 -3.3039805 -3.2772157 -3.2772146 -3.2565111 -3.2565106 -1.5146994 -1.5145969 -1.5092050 -1.5091006 -1.5083152 -1.5082924 -1.5058964 -1.5058089 -1.5032140 -1.5031592 -1.5025539 -1.5024706 -1.5020980 -1.5020412 -1.5019741 -1.5018666 -1.4989836 -1.4989503 -1.4968945 -1.4967318 -0.2186901 -0.1975986 -0.1057464 -0.0906601 0.2601301 0.2769703 0.3976127 0.4240592 0.4705219 0.4788419 0.4877727 0.4923806 0.5110839 0.5122088 0.5277060 0.5300040 0.5460271 0.5508893 0.7108462 0.7196915 0.7412845 0.7595415 0.7931674 0.8108668 0.8559948 0.8763948 1.0187060 1.0624741 1.1827296 1.2064625 1.2919569 1.3075458 1.3434953 1.3712184 1.4010359 1.4090680 1.4691470 1.4814551 1.4989697 1.5083223 1.5644575 1.5736332 1.5844259 1.5980900 1.7448696 1.7914200 1.8189844 1.8418378 1.8583641 1.8749941 1.8890304 1.9345937 1.9615416 1.9906938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.17778 3183 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141210 -6.5141185 -6.5141135 -6.5141085 -6.5119908 -6.5119903 -6.5116717 -6.5116652 -6.5045700 -6.5045679 -6.5045203 -6.5045121 -5.7619133 -5.7619128 -3.3040551 -3.3040533 -3.2772089 -3.2772077 -3.2565051 -3.2565039 -1.5143317 -1.5142113 -1.5093896 -1.5092827 -1.5078036 -1.5077975 -1.5060383 -1.5059438 -1.5031559 -1.5030991 -1.5026413 -1.5025898 -1.5021752 -1.5021016 -1.5019757 -1.5018843 -1.4989475 -1.4989118 -1.4969068 -1.4967522 -0.2113248 -0.1904875 -0.0983243 -0.0835229 0.2662614 0.2825985 0.3957709 0.4196410 0.4687648 0.4761902 0.4847482 0.4896420 0.5085156 0.5107287 0.5264811 0.5289779 0.5444480 0.5499967 0.6980225 0.7105840 0.7346005 0.7542629 0.7699601 0.7866227 0.8576323 0.8784998 1.0194628 1.0604439 1.1609365 1.1869387 1.2940910 1.3053080 1.3206159 1.3659157 1.4105064 1.4136289 1.4740842 1.4869746 1.4937664 1.5014088 1.5451805 1.5726771 1.6089420 1.6154900 1.7234383 1.7689642 1.8411934 1.8620779 1.8746265 1.8852967 1.8999139 1.9244465 1.9620793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.20000 3184 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141332 -6.5141256 -6.5141171 -6.5141142 -6.5119899 -6.5119871 -6.5116706 -6.5116638 -6.5045682 -6.5045632 -6.5045173 -6.5045089 -5.7619087 -5.7619084 -3.3041322 -3.3041313 -3.2772015 -3.2772000 -3.2564972 -3.2564970 -1.5139045 -1.5138231 -1.5095975 -1.5094640 -1.5072612 -1.5072281 -1.5061676 -1.5060597 -1.5031508 -1.5030771 -1.5027009 -1.5026500 -1.5022633 -1.5021648 -1.5018256 -1.5017415 -1.4988990 -1.4988572 -1.4969011 -1.4967574 -0.2030413 -0.1825052 -0.0899782 -0.0755159 0.2728152 0.2884869 0.3930915 0.4143462 0.4661281 0.4708272 0.4821479 0.4867435 0.5027868 0.5060641 0.5259431 0.5283735 0.5428157 0.5478087 0.6870962 0.7000560 0.7275617 0.7475550 0.7578233 0.7689673 0.8597024 0.8806716 1.0188186 1.0558974 1.1410613 1.1690962 1.2818465 1.2957498 1.3161474 1.3406341 1.4032733 1.4142141 1.4569423 1.4847298 1.5119524 1.5260222 1.5339004 1.5548926 1.6414306 1.6512058 1.7133862 1.7465381 1.8468333 1.8643983 1.8817458 1.9031602 1.9143767 1.9366080 1.9654744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.22222 3185 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141455 -6.5141364 -6.5141286 -6.5141243 -6.5119889 -6.5119857 -6.5116683 -6.5116641 -6.5045668 -6.5045625 -6.5045133 -6.5045054 -5.7619040 -5.7619037 -3.3042143 -3.3042140 -3.2771933 -3.2771921 -3.2564904 -3.2564899 -1.5135054 -1.5134478 -1.5098167 -1.5096878 -1.5068219 -1.5067525 -1.5062252 -1.5061236 -1.5032793 -1.5031712 -1.5027501 -1.5027224 -1.5024204 -1.5022543 -1.5016384 -1.5015666 -1.4988607 -1.4988078 -1.4968628 -1.4967680 -0.1938720 -0.1736912 -0.0807432 -0.0666835 0.2795020 0.2942781 0.3894733 0.4081189 0.4595087 0.4625937 0.4796388 0.4835282 0.4973562 0.4986273 0.5247546 0.5275603 0.5417229 0.5454709 0.6790853 0.6907720 0.7171854 0.7351997 0.7563478 0.7634365 0.8617445 0.8825876 1.0161854 1.0485238 1.1248242 1.1545794 1.2519049 1.2945382 1.3086703 1.3202428 1.3891796 1.4035679 1.4411261 1.4746881 1.5011296 1.5347496 1.5670221 1.5699905 1.6473434 1.6804696 1.7315115 1.7397329 1.8484726 1.8593136 1.8756903 1.8909535 1.9317875 1.9711753 1.9789706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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 15 707 4 allocate phsc 0.0 MB dimensions 707 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 581.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.24444 3186 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141523 -6.5141462 -6.5141375 -6.5141329 -6.5119856 -6.5119835 -6.5116687 -6.5116649 -6.5045669 -6.5045633 -6.5045114 -6.5045024 -5.7618992 -5.7618990 -3.3042984 -3.3042982 -3.2771850 -3.2771843 -3.2564835 -3.2564829 -1.5130954 -1.5130327 -1.5099955 -1.5099214 -1.5067474 -1.5066244 -1.5058775 -1.5058137 -1.5034237 -1.5033171 -1.5028505 -1.5028029 -1.5024690 -1.5022852 -1.5014506 -1.5013661 -1.4988551 -1.4988049 -1.4968511 -1.4967771 -0.1838585 -0.1640963 -0.0706660 -0.0570850 0.2858330 0.2994022 0.3849115 0.4008946 0.4461435 0.4527129 0.4755865 0.4805736 0.4906855 0.4951770 0.5213967 0.5247070 0.5420309 0.5447576 0.6730434 0.6824353 0.7083894 0.7262688 0.7568718 0.7654209 0.8634138 0.8839118 1.0113406 1.0390358 1.1130478 1.1433509 1.2226287 1.2783702 1.2910549 1.3160645 1.3755026 1.3905438 1.4270335 1.4561843 1.4953239 1.5329876 1.5804238 1.6086954 1.6588863 1.6788313 1.7627382 1.7740857 1.8453589 1.8514414 1.8665239 1.8720134 1.9386880 1.9844929 1.9963759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.26667 3187 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141625 -6.5141584 -6.5141513 -6.5141446 -6.5119853 -6.5119839 -6.5116689 -6.5116646 -6.5045667 -6.5045635 -6.5045104 -6.5045010 -5.7618944 -5.7618942 -3.3043837 -3.3043831 -3.2771769 -3.2771764 -3.2564767 -3.2564759 -1.5127458 -1.5126600 -1.5102405 -1.5101693 -1.5068457 -1.5067476 -1.5053623 -1.5053209 -1.5035934 -1.5035009 -1.5030786 -1.5029560 -1.5024331 -1.5023246 -1.5012126 -1.5011359 -1.4988128 -1.4987676 -1.4968989 -1.4967891 -0.1730570 -0.1537890 -0.0598096 -0.0468002 0.2909365 0.3029514 0.3795742 0.3927075 0.4303232 0.4391078 0.4699674 0.4756635 0.4869946 0.4945520 0.5160678 0.5196289 0.5437057 0.5460552 0.6679406 0.6748198 0.7042658 0.7227296 0.7593723 0.7690844 0.8643329 0.8843388 1.0049449 1.0291664 1.1051757 1.1338939 1.1956006 1.2495799 1.2807977 1.3051264 1.3624976 1.3826239 1.4163364 1.4348977 1.4964084 1.5349994 1.5668270 1.6241123 1.6869124 1.6970492 1.8012580 1.8051398 1.8401674 1.8447637 1.8508159 1.8629330 1.9416791 1.9898663 1.9967250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.28889 3188 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141709 -6.5141655 -6.5141544 -6.5141491 -6.5119863 -6.5119794 -6.5116690 -6.5116631 -6.5045681 -6.5045627 -6.5045064 -6.5045003 -5.7618897 -5.7618895 -3.3044669 -3.3044666 -3.2771693 -3.2771685 -3.2564695 -3.2564692 -1.5123889 -1.5122840 -1.5104527 -1.5102997 -1.5069782 -1.5068650 -1.5047627 -1.5047232 -1.5037179 -1.5036168 -1.5032459 -1.5031703 -1.5023760 -1.5022870 -1.5009566 -1.5008518 -1.4987856 -1.4987204 -1.4968929 -1.4968220 -0.1615403 -0.1428594 -0.0482589 -0.0359376 0.2933027 0.3036984 0.3737572 0.3839655 0.4146247 0.4238202 0.4636157 0.4683471 0.4868224 0.4944180 0.5103379 0.5136850 0.5460992 0.5484227 0.6637480 0.6687275 0.7044473 0.7233747 0.7627489 0.7733419 0.8641148 0.8837825 0.9984875 1.0209014 1.0989625 1.1242434 1.1724430 1.2214176 1.2684334 1.2870244 1.3475314 1.3770056 1.4110757 1.4203273 1.4998651 1.5391930 1.5457986 1.6080657 1.7269538 1.7403715 1.7985153 1.8148689 1.8290222 1.8375002 1.8687621 1.8818703 1.9476573 1.9961040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.31111 3189 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141794 -6.5141786 -6.5141589 -6.5141579 -6.5119807 -6.5119794 -6.5116682 -6.5116634 -6.5045662 -6.5045639 -6.5045055 -6.5044986 -5.7618851 -5.7618849 -3.3045477 -3.3045476 -3.2771619 -3.2771615 -3.2564628 -3.2564627 -1.5120763 -1.5119971 -1.5105663 -1.5104834 -1.5071292 -1.5070324 -1.5043835 -1.5043035 -1.5037523 -1.5036439 -1.5033958 -1.5033149 -1.5023227 -1.5022176 -1.5006768 -1.5005986 -1.4987645 -1.4986888 -1.4968835 -1.4968476 -0.1494070 -0.1314294 -0.0361340 -0.0246489 0.2908944 0.3005606 0.3666125 0.3756549 0.3998748 0.4114234 0.4570211 0.4606044 0.4874062 0.4937040 0.5057842 0.5081792 0.5487369 0.5510827 0.6608376 0.6646287 0.7075930 0.7260291 0.7662301 0.7781247 0.8624798 0.8826023 0.9935378 1.0156142 1.0903612 1.1138494 1.1548219 1.1946968 1.2556687 1.2658366 1.3308629 1.3642266 1.4097788 1.4210334 1.5006376 1.5284182 1.5429076 1.5876820 1.7627933 1.7727179 1.7868479 1.8046095 1.8165289 1.8308848 1.9104493 1.9130976 1.9620817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 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 15 701 4 allocate phsc 0.0 MB dimensions 701 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.27273 0.33333 3190 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141893 -6.5141851 -6.5141642 -6.5141630 -6.5119791 -6.5119779 -6.5116668 -6.5116625 -6.5045648 -6.5045624 -6.5045025 -6.5044958 -5.7618808 -5.7618805 -3.3046241 -3.3046231 -3.2771548 -3.2771544 -3.2564563 -3.2564559 -1.5118044 -1.5117147 -1.5107165 -1.5106255 -1.5072690 -1.5071903 -1.5042904 -1.5041673 -1.5037532 -1.5036738 -1.5031982 -1.5031875 -1.5022502 -1.5021437 -1.5004072 -1.5003275 -1.4987123 -1.4986449 -1.4968894 -1.4968541 -0.1367890 -0.1196621 -0.0235982 -0.0131409 0.2827735 0.2932151 0.3551005 0.3665643 0.3893873 0.4062326 0.4507446 0.4532733 0.4875412 0.4916355 0.5031330 0.5041860 0.5513324 0.5536240 0.6593031 0.6624016 0.7124841 0.7288070 0.7692334 0.7837799 0.8595743 0.8815257 0.9910909 1.0137706 1.0762438 1.1032513 1.1433148 1.1697746 1.2402519 1.2474745 1.3154166 1.3458485 1.4136264 1.4287112 1.4903140 1.5254259 1.5399322 1.5754320 1.7500827 1.7619966 1.7827638 1.8072755 1.8363905 1.8518194 1.9340806 1.9498897 1.9867011 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)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.35556 3191 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142050 -6.5141977 -6.5141735 -6.5141729 -6.5119776 -6.5119766 -6.5116661 -6.5116646 -6.5045673 -6.5045608 -6.5044997 -6.5044931 -5.7618769 -5.7618767 -3.3046950 -3.3046944 -3.2771483 -3.2771479 -3.2564503 -3.2564501 -1.5116635 -1.5115353 -1.5108001 -1.5107255 -1.5074425 -1.5073694 -1.5043370 -1.5043262 -1.5038976 -1.5038482 -1.5028389 -1.5028271 -1.5021564 -1.5020731 -1.5001549 -1.5000803 -1.4986825 -1.4986178 -1.4969057 -1.4968464 -0.1238680 -0.1077825 -0.0108817 -0.0016991 0.2705214 0.2823805 0.3392217 0.3514051 0.3890007 0.4076448 0.4452636 0.4468321 0.4865582 0.4885038 0.5012110 0.5027705 0.5536949 0.5558166 0.6589083 0.6616161 0.7180393 0.7303590 0.7715339 0.7907256 0.8561944 0.8811311 0.9913250 1.0149438 1.0589366 1.0907532 1.1366093 1.1468994 1.2200474 1.2347713 1.3037707 1.3281064 1.4151242 1.4382663 1.4790105 1.5217395 1.5355648 1.5770761 1.7264042 1.7395875 1.7631675 1.7945547 1.8814718 1.8933560 1.9492948 1.9795363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.37778 3192 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142089 -6.5142083 -6.5141765 -6.5141757 -6.5119768 -6.5119724 -6.5116667 -6.5116641 -6.5045675 -6.5045601 -6.5044943 -6.5044904 -5.7618732 -5.7618731 -3.3047575 -3.3047574 -3.2771422 -3.2771416 -3.2564450 -3.2564443 -1.5115608 -1.5114263 -1.5107939 -1.5107024 -1.5075827 -1.5075432 -1.5044792 -1.5044413 -1.5040430 -1.5040043 -1.5024846 -1.5024113 -1.5019729 -1.5019213 -1.4998513 -1.4998194 -1.4986459 -1.4985615 -1.4969003 -1.4968476 -0.1108896 -0.0960967 0.0016966 0.0092952 0.2567007 0.2698073 0.3209290 0.3330847 0.3947068 0.4131004 0.4408540 0.4414965 0.4843519 0.4850742 0.5002515 0.5023870 0.5557028 0.5575471 0.6593507 0.6618318 0.7230055 0.7302031 0.7735554 0.7991327 0.8533745 0.8814228 0.9937683 1.0178188 1.0425214 1.0762383 1.1259023 1.1319758 1.2010061 1.2217019 1.2960295 1.3155317 1.4071212 1.4457997 1.4786294 1.5073967 1.5440089 1.5847843 1.7020832 1.7149066 1.7436339 1.7781676 1.9274836 1.9300893 1.9678349 1.9996461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.40000 3193 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142161 -6.5141823 -6.5141815 -6.5119761 -6.5119719 -6.5116665 -6.5116640 -6.5045677 -6.5045602 -6.5044924 -6.5044882 -5.7618702 -5.7618700 -3.3048124 -3.3048123 -3.2771371 -3.2771366 -3.2564405 -3.2564398 -1.5115663 -1.5114322 -1.5107436 -1.5106501 -1.5076992 -1.5076657 -1.5045819 -1.5045543 -1.5041678 -1.5041337 -1.5023280 -1.5022275 -1.5017377 -1.5016951 -1.4996337 -1.4996045 -1.4986155 -1.4985370 -1.4969046 -1.4968604 -0.0981987 -0.0850272 0.0136950 0.0193501 0.2434987 0.2574655 0.3018575 0.3142388 0.4028075 0.4205920 0.4372876 0.4376559 0.4811055 0.4817933 0.4999555 0.5020321 0.5572814 0.5587803 0.6602685 0.6626260 0.7252852 0.7293686 0.7764319 0.8087885 0.8515458 0.8818763 0.9974223 1.0178582 1.0327520 1.0616198 1.1080513 1.1255778 1.1847593 1.2075611 1.2893341 1.3125538 1.3910958 1.4442191 1.4882922 1.5024066 1.5546069 1.5941413 1.6779434 1.6899272 1.7251889 1.7608312 1.9527843 1.9701241 1.9962200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 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 15 696 4 allocate phsc 0.0 MB dimensions 696 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.605 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.42222 3194 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142242 -6.5142224 -6.5141880 -6.5141867 -6.5119749 -6.5119717 -6.5116645 -6.5116606 -6.5045666 -6.5045577 -6.5044894 -6.5044825 -5.7618676 -5.7618675 -3.3048578 -3.3048574 -3.2771326 -3.2771318 -3.2564360 -3.2564351 -1.5115973 -1.5115128 -1.5106457 -1.5105306 -1.5078076 -1.5077864 -1.5046637 -1.5046333 -1.5042496 -1.5042060 -1.5022375 -1.5021307 -1.5014822 -1.5014432 -1.4994344 -1.4994253 -1.4985682 -1.4985117 -1.4968893 -1.4968584 -0.0862628 -0.0751352 0.0245335 0.0279054 0.2325874 0.2470901 0.2832920 0.2959467 0.4114695 0.4284524 0.4344906 0.4359046 0.4772967 0.4783897 0.4998258 0.5015102 0.5584201 0.5595574 0.6613941 0.6636802 0.7236494 0.7290013 0.7813657 0.8191178 0.8501868 0.8817900 1.0006897 1.0106316 1.0344596 1.0489463 1.0936650 1.1170502 1.1714378 1.1933483 1.2849904 1.3178442 1.3723312 1.4310941 1.5029265 1.5108739 1.5659949 1.6032909 1.6544470 1.6655117 1.7086418 1.7434894 1.9667790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 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 15 695 4 allocate phsc 0.0 MB dimensions 695 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 1050.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.44444 3195 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142270 -6.5141909 -6.5141897 -6.5119742 -6.5119711 -6.5116639 -6.5116603 -6.5045664 -6.5045578 -6.5044880 -6.5044808 -5.7618657 -5.7618655 -3.3048925 -3.3048918 -3.2771293 -3.2771285 -3.2564331 -3.2564321 -1.5116412 -1.5115709 -1.5105645 -1.5104505 -1.5078705 -1.5078450 -1.5047267 -1.5047072 -1.5043128 -1.5042862 -1.5021943 -1.5020813 -1.5012585 -1.5012263 -1.4992855 -1.4992790 -1.4985444 -1.4984951 -1.4968918 -1.4968576 -0.0757049 -0.0671321 0.0335067 0.0344643 0.2251759 0.2400872 0.2663892 0.2790798 0.4190118 0.4304333 0.4357757 0.4387862 0.4731485 0.4745840 0.4996696 0.5008515 0.5591597 0.5599669 0.6624872 0.6647248 0.7210845 0.7274014 0.7883932 0.8290617 0.8484277 0.8807080 1.0004035 1.0058910 1.0385401 1.0401938 1.0836072 1.1080296 1.1606870 1.1800793 1.2856217 1.3276340 1.3538129 1.4129855 1.5199859 1.5263533 1.5772956 1.6094994 1.6322091 1.6430872 1.6955183 1.7267548 1.9779028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 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 15 695 4 allocate phsc 0.0 MB dimensions 695 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4795.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 1050.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.46667 3196 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142314 -6.5142302 -6.5141958 -6.5141914 -6.5119730 -6.5119704 -6.5116639 -6.5116600 -6.5045651 -6.5045579 -6.5044859 -6.5044813 -5.7618644 -5.7618642 -3.3049162 -3.3049153 -3.2771270 -3.2771262 -3.2564310 -3.2564301 -1.5116680 -1.5116200 -1.5105140 -1.5103976 -1.5079283 -1.5079221 -1.5047504 -1.5047313 -1.5043914 -1.5043198 -1.5021462 -1.5020163 -1.5011161 -1.5010825 -1.4992077 -1.4991872 -1.4985325 -1.4984504 -1.4969068 -1.4968747 -0.0672953 -0.0618185 0.0386770 0.0399945 0.2218087 0.2372431 0.2525590 0.2647067 0.4235844 0.4289231 0.4387197 0.4461980 0.4688712 0.4703921 0.4995153 0.5002046 0.5595895 0.5601238 0.6633506 0.6655459 0.7191225 0.7251268 0.7960744 0.8360320 0.8471537 0.8787115 0.9973694 1.0045983 1.0342622 1.0432401 1.0774081 1.1013811 1.1529821 1.1689392 1.2912753 1.3326257 1.3444991 1.3939595 1.5382779 1.5445675 1.5861116 1.6054671 1.6126642 1.6286801 1.6883695 1.7112873 1.9874363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 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 15 695 4 allocate phsc 0.0 MB dimensions 695 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1050.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.27273 0.48889 3197 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142360 -6.5142325 -6.5141970 -6.5141951 -6.5119723 -6.5119703 -6.5116640 -6.5116601 -6.5045652 -6.5045585 -6.5044846 -6.5044810 -5.7618637 -5.7618636 -3.3049280 -3.3049277 -3.2771256 -3.2771250 -3.2564299 -3.2564292 -1.5116913 -1.5116409 -1.5104980 -1.5103663 -1.5079734 -1.5079380 -1.5048000 -1.5047696 -1.5044192 -1.5043779 -1.5021377 -1.5020145 -1.5010338 -1.5010089 -1.4991602 -1.4991454 -1.4985269 -1.4984454 -1.4968897 -1.4968535 -0.0618723 -0.0598861 0.0407207 0.0433410 0.2216190 0.2374681 0.2444898 0.2548307 0.4253387 0.4278553 0.4422862 0.4518692 0.4655735 0.4665955 0.4994712 0.4997460 0.5597935 0.5601526 0.6638277 0.6659946 0.7181718 0.7235046 0.8016721 0.8366505 0.8491754 0.8767428 0.9959784 1.0032346 1.0321735 1.0457867 1.0740213 1.0984937 1.1492468 1.1619672 1.2998486 1.3199940 1.3581896 1.3755832 1.5560761 1.5619361 1.5823364 1.5910012 1.6045276 1.6242769 1.6894787 1.6983465 1.9947260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 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 15 720 4 allocate phsc 0.0 MB dimensions 720 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)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.00000 3198 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140898 -6.5140838 -6.5140743 -6.5140681 -6.5120050 -6.5120012 -6.5116784 -6.5116694 -6.5045857 -6.5045733 -6.5045302 -6.5045216 -5.7619325 -5.7619321 -3.3037143 -3.3037130 -3.2772407 -3.2772395 -3.2565335 -3.2565327 -1.5162037 -1.5161295 -1.5103217 -1.5102874 -1.5085095 -1.5084165 -1.5054500 -1.5053432 -1.5035576 -1.5034422 -1.5027728 -1.5026186 -1.5017480 -1.5017173 -1.5013866 -1.5013729 -1.4991129 -1.4990073 -1.4969863 -1.4968543 -0.2376836 -0.2173558 -0.1397418 -0.1238042 0.2561506 0.2750250 0.3969606 0.4312767 0.4802439 0.4857450 0.4927585 0.4939244 0.5134779 0.5147678 0.5150272 0.5202033 0.5409084 0.5470705 0.7077018 0.7145429 0.8353523 0.8535396 0.8722472 0.9025976 0.9472208 0.9680420 1.0209756 1.0695395 1.1578373 1.1641222 1.2442924 1.2626855 1.3275470 1.3355542 1.4231142 1.4438600 1.4655989 1.4771255 1.5331280 1.5482719 1.6363838 1.6385435 1.6631104 1.6827439 1.7251900 1.7467184 1.7575061 1.7813271 1.8243582 1.8335452 1.8697196 1.8789408 1.8970153 1.9153041 1.9312908 1.9593921 1.9925495 1.9963220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 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 15 717 4 allocate phsc 0.0 MB dimensions 717 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)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1259.518 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.02222 3199 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140877 -6.5140800 -6.5140709 -6.5140657 -6.5120030 -6.5120010 -6.5116745 -6.5116668 -6.5045837 -6.5045718 -6.5045295 -6.5045200 -5.7619321 -5.7619317 -3.3037194 -3.3037180 -3.2772400 -3.2772391 -3.2565324 -3.2565318 -1.5161425 -1.5160644 -1.5102853 -1.5102296 -1.5084971 -1.5084066 -1.5053983 -1.5053087 -1.5035335 -1.5034300 -1.5027585 -1.5026176 -1.5017230 -1.5016988 -1.5013896 -1.5013591 -1.4990797 -1.4989861 -1.4969854 -1.4968451 -0.2371851 -0.2168734 -0.1392273 -0.1233075 0.2565946 0.2754496 0.3970015 0.4311310 0.4801672 0.4845517 0.4930266 0.4940676 0.5118558 0.5126487 0.5178281 0.5223262 0.5410007 0.5471388 0.7078291 0.7146903 0.8349473 0.8533446 0.8671545 0.8970539 0.9406260 0.9614306 1.0219298 1.0705153 1.1658056 1.1722053 1.2451976 1.2636322 1.3314977 1.3389931 1.4203021 1.4383905 1.4602919 1.4698713 1.5409955 1.5522413 1.6153931 1.6504620 1.6588145 1.6843745 1.7125630 1.7406767 1.7651777 1.7905784 1.8306528 1.8355617 1.8744443 1.8813324 1.8906437 1.9226576 1.9358626 1.9604797 1.9946865 1.9975428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 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 15 718 4 allocate phsc 0.0 MB dimensions 718 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.04444 3200 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140882 -6.5140817 -6.5140782 -6.5140726 -6.5120024 -6.5120005 -6.5116726 -6.5116693 -6.5045808 -6.5045737 -6.5045285 -6.5045201 -5.7619312 -5.7619308 -3.3037373 -3.3037362 -3.2772381 -3.2772376 -3.2565313 -3.2565303 -1.5160606 -1.5160122 -1.5101371 -1.5101212 -1.5085420 -1.5084334 -1.5054268 -1.5053690 -1.5035110 -1.5034175 -1.5027329 -1.5026056 -1.5018073 -1.5017997 -1.5014280 -1.5014126 -1.4990721 -1.4989825 -1.4969746 -1.4968324 -0.2356908 -0.2154279 -0.1376851 -0.1218188 0.2579199 0.2767151 0.3971009 0.4306595 0.4798302 0.4820134 0.4923221 0.4951906 0.5097523 0.5107665 0.5211640 0.5261593 0.5413553 0.5473334 0.7081919 0.7151087 0.8324712 0.8512648 0.8555039 0.8825377 0.9232557 0.9439090 1.0242387 1.0728821 1.1870466 1.1936744 1.2474472 1.2656350 1.3420469 1.3478271 1.4106949 1.4213740 1.4546058 1.4619239 1.5410751 1.5570984 1.6027564 1.6285456 1.6631618 1.6874500 1.7023444 1.7220930 1.7810653 1.8031468 1.8401258 1.8497129 1.8789652 1.8850625 1.8951449 1.9328714 1.9454787 1.9643692 1.9968714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 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 15 717 4 allocate phsc 0.0 MB dimensions 717 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.06667 3201 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140902 -6.5140834 -6.5140828 -6.5140769 -6.5120032 -6.5119983 -6.5116696 -6.5116693 -6.5045770 -6.5045726 -6.5045270 -6.5045208 -5.7619295 -5.7619291 -3.3037659 -3.3037654 -3.2772353 -3.2772347 -3.2565287 -3.2565276 -1.5158915 -1.5158418 -1.5099268 -1.5099097 -1.5086114 -1.5085184 -1.5054999 -1.5054066 -1.5034678 -1.5033559 -1.5026939 -1.5025716 -1.5018633 -1.5018373 -1.5014922 -1.5014834 -1.4990609 -1.4989629 -1.4969459 -1.4968380 -0.2332038 -0.2130227 -0.1351177 -0.1193409 0.2601117 0.2788035 0.3971949 0.4297819 0.4781799 0.4801613 0.4911307 0.4960484 0.5082982 0.5097712 0.5244130 0.5297613 0.5422557 0.5476239 0.7087566 0.7157382 0.8209778 0.8411189 0.8493418 0.8665303 0.8997489 0.9197253 1.0269880 1.0756324 1.2160885 1.2224971 1.2502593 1.2675095 1.3508103 1.3566481 1.4012866 1.4044714 1.4520475 1.4633644 1.5199052 1.5519673 1.5934746 1.6039782 1.6548271 1.6810814 1.7052643 1.7234361 1.7900024 1.8129259 1.8509467 1.8648403 1.8855727 1.8919965 1.9092671 1.9427429 1.9593525 1.9730981 1.9987546 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 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 15 715 4 allocate phsc 0.0 MB dimensions 715 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.08889 3202 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140869 -6.5140817 -6.5140808 -6.5120021 -6.5119964 -6.5116700 -6.5116694 -6.5045769 -6.5045721 -6.5045267 -6.5045206 -5.7619272 -5.7619269 -3.3038056 -3.3038050 -3.2772317 -3.2772311 -3.2565258 -3.2565247 -1.5156517 -1.5155552 -1.5096218 -1.5096109 -1.5086838 -1.5086046 -1.5055390 -1.5054743 -1.5034131 -1.5032955 -1.5026473 -1.5025159 -1.5019754 -1.5019644 -1.5015774 -1.5015610 -1.4990532 -1.4989577 -1.4969501 -1.4968157 -0.2297296 -0.2096643 -0.1315293 -0.1158799 0.2631406 0.2816803 0.3971749 0.4283738 0.4752324 0.4794901 0.4897986 0.4959259 0.5080409 0.5095326 0.5271041 0.5319217 0.5441447 0.5479551 0.7094360 0.7164296 0.7989956 0.8238108 0.8443560 0.8580077 0.8759074 0.8923733 1.0296366 1.0780468 1.2409188 1.2479820 1.2580456 1.2734814 1.3453638 1.3535243 1.4033959 1.4057413 1.4563241 1.4704337 1.4961479 1.5321882 1.5755636 1.5783511 1.6389701 1.6586532 1.7267563 1.7483448 1.7934343 1.8184809 1.8570370 1.8709432 1.8857225 1.9090470 1.9310146 1.9549374 1.9794268 1.9843543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.11111 3203 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140913 -6.5140863 -6.5140855 -6.5119997 -6.5119950 -6.5116704 -6.5116695 -6.5045738 -6.5045716 -6.5045251 -6.5045190 -5.7619244 -5.7619241 -3.3038550 -3.3038543 -3.2772276 -3.2772267 -3.2565218 -3.2565202 -1.5153261 -1.5152662 -1.5092813 -1.5092311 -1.5088010 -1.5087008 -1.5056317 -1.5055425 -1.5033076 -1.5032433 -1.5025817 -1.5024665 -1.5020444 -1.5020031 -1.5016756 -1.5016458 -1.4990174 -1.4989332 -1.4969409 -1.4968271 -0.2252761 -0.2053620 -0.1269269 -0.1114440 0.2669636 0.2852951 0.3968945 0.4263023 0.4724526 0.4789438 0.4883136 0.4947759 0.5089474 0.5099816 0.5287156 0.5320812 0.5467484 0.5483048 0.7100261 0.7168056 0.7747975 0.7994121 0.8363837 0.8441300 0.8643619 0.8678981 1.0319513 1.0797102 1.2380199 1.2518702 1.2798851 1.2964092 1.3411259 1.3457711 1.4019822 1.4174030 1.4684703 1.4739643 1.4916829 1.5095491 1.5509957 1.5557854 1.6145378 1.6342408 1.7591066 1.7819907 1.7922221 1.8198814 1.8538757 1.8672175 1.8830773 1.9333599 1.9545648 1.9708965 1.9813651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.13333 3204 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141012 -6.5140979 -6.5140939 -6.5140906 -6.5119977 -6.5119918 -6.5116707 -6.5116688 -6.5045705 -6.5045699 -6.5045235 -6.5045187 -5.7619211 -5.7619208 -3.3039139 -3.3039131 -3.2772222 -3.2772209 -3.2565168 -3.2565151 -1.5150095 -1.5149648 -1.5090426 -1.5089399 -1.5087437 -1.5087247 -1.5057621 -1.5056790 -1.5032316 -1.5032018 -1.5025181 -1.5024347 -1.5020861 -1.5020625 -1.5018052 -1.5017510 -1.4989834 -1.4989145 -1.4969247 -1.4968269 -0.2198544 -0.2001291 -0.1213200 -0.1060450 0.2715152 0.2895674 0.3961823 0.4234535 0.4701502 0.4784753 0.4865095 0.4929825 0.5103812 0.5110117 0.5286329 0.5306274 0.5477790 0.5496710 0.7099995 0.7158372 0.7528139 0.7757973 0.8103864 0.8281808 0.8521370 0.8672718 1.0337485 1.0802697 1.2222155 1.2434022 1.2862991 1.3153581 1.3458934 1.3602402 1.3922122 1.4206843 1.4675067 1.4811452 1.4915295 1.5096409 1.5358154 1.5454593 1.5877370 1.6081856 1.7830445 1.7949374 1.8114499 1.8235701 1.8480863 1.8602355 1.8833806 1.9536306 1.9625687 1.9817184 1.9966710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 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 15 715 4 allocate phsc 0.0 MB dimensions 715 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 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.15556 3205 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5141098 -6.5141060 -6.5141026 -6.5119963 -6.5119935 -6.5116715 -6.5116688 -6.5045718 -6.5045682 -6.5045240 -6.5045186 -5.7619174 -5.7619170 -3.3039809 -3.3039806 -3.2772157 -3.2772149 -3.2565105 -3.2565101 -1.5146976 -1.5146495 -1.5091926 -1.5091112 -1.5083512 -1.5083469 -1.5058910 -1.5058335 -1.5031741 -1.5031197 -1.5025595 -1.5024964 -1.5021283 -1.5020957 -1.5019907 -1.5019509 -1.4989642 -1.4989059 -1.4969398 -1.4968431 -0.2134796 -0.1939833 -0.1147215 -0.0996999 0.2766979 0.2943823 0.3948547 0.4197592 0.4683563 0.4779538 0.4842606 0.4909095 0.5112715 0.5123321 0.5262386 0.5284556 0.5471223 0.5507704 0.7073572 0.7117099 0.7369811 0.7571895 0.7839937 0.8024525 0.8520372 0.8690987 1.0347305 1.0792270 1.2012285 1.2268005 1.2868582 1.3175876 1.3434594 1.3724769 1.3987513 1.4189677 1.4711597 1.4806636 1.4830751 1.4944763 1.5476312 1.5669180 1.5741142 1.5820547 1.7650128 1.8037369 1.8271350 1.8367078 1.8532665 1.8746973 1.8852022 1.9467608 1.9766727 1.9850378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.17778 3206 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141198 -6.5141179 -6.5141112 -6.5141049 -6.5119921 -6.5119906 -6.5116711 -6.5116683 -6.5045698 -6.5045655 -6.5045219 -6.5045170 -5.7619132 -5.7619128 -3.3040542 -3.3040529 -3.2772087 -3.2772080 -3.2565043 -3.2565037 -1.5143266 -1.5142409 -1.5093332 -1.5092426 -1.5078424 -1.5078340 -1.5060278 -1.5059533 -1.5031478 -1.5030872 -1.5026134 -1.5025459 -1.5021575 -1.5020908 -1.5020116 -1.5019369 -1.4989302 -1.4988728 -1.4969412 -1.4968142 -0.2061711 -0.1869478 -0.1071483 -0.0924297 0.2823678 0.2995595 0.3927506 0.4151980 0.4668140 0.4766301 0.4818218 0.4888125 0.5097725 0.5123128 0.5232886 0.5262668 0.5455020 0.5498823 0.6982740 0.7054877 0.7283274 0.7473103 0.7606311 0.7782523 0.8539147 0.8715793 1.0344139 1.0758903 1.1794218 1.2070931 1.2873652 1.3076717 1.3288876 1.3633554 1.4022402 1.4246411 1.4650996 1.4794686 1.4908118 1.5002779 1.5290851 1.5566617 1.6026818 1.6086062 1.7428629 1.7868885 1.8295480 1.8435992 1.8729299 1.8940343 1.9125806 1.9333746 1.9793753 1.9925737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.20000 3207 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141330 -6.5141257 -6.5141173 -6.5141144 -6.5119930 -6.5119906 -6.5116705 -6.5116679 -6.5045697 -6.5045641 -6.5045201 -6.5045156 -5.7619087 -5.7619084 -3.3041323 -3.3041315 -3.2772015 -3.2772004 -3.2564979 -3.2564972 -1.5138976 -1.5138646 -1.5095677 -1.5094572 -1.5073120 -1.5072844 -1.5061631 -1.5060703 -1.5031719 -1.5031076 -1.5026885 -1.5026514 -1.5023030 -1.5022176 -1.5018643 -1.5018179 -1.4989001 -1.4988333 -1.4969497 -1.4968386 -0.1979548 -0.1790533 -0.0986248 -0.0842639 0.2882930 0.3048206 0.3897446 0.4097552 0.4648241 0.4726761 0.4800629 0.4868694 0.5038168 0.5082023 0.5226956 0.5257045 0.5429158 0.5468366 0.6877061 0.6969188 0.7220711 0.7423966 0.7454890 0.7593371 0.8563457 0.8743545 1.0320943 1.0694988 1.1595465 1.1883439 1.2770942 1.2930503 1.3182813 1.3456240 1.3923363 1.4152856 1.4531138 1.4746399 1.5067761 1.5206527 1.5352945 1.5420155 1.6425692 1.6463066 1.7254019 1.7647595 1.8304746 1.8464259 1.8765106 1.9063469 1.9303401 1.9525720 1.9820563 1.9962543 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) : 0.1 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 93 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.22222 3208 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141449 -6.5141331 -6.5141289 -6.5141249 -6.5119920 -6.5119886 -6.5116695 -6.5116643 -6.5045663 -6.5045620 -6.5045179 -6.5045130 -5.7619040 -5.7619038 -3.3042142 -3.3042140 -3.2771939 -3.2771923 -3.2564910 -3.2564904 -1.5134890 -1.5134380 -1.5097859 -1.5096834 -1.5068716 -1.5068207 -1.5062147 -1.5060996 -1.5032868 -1.5031836 -1.5027587 -1.5027267 -1.5024493 -1.5023094 -1.5016647 -1.5015975 -1.4988616 -1.4987904 -1.4969564 -1.4968111 -0.1888642 -0.1703398 -0.0891805 -0.0752419 0.2941025 0.3097130 0.3857975 0.4034248 0.4608821 0.4650335 0.4785807 0.4848551 0.4964312 0.5003015 0.5228870 0.5263218 0.5400017 0.5427486 0.6790407 0.6877648 0.7139877 0.7320387 0.7440494 0.7516231 0.8589340 0.8771697 1.0270677 1.0597315 1.1433448 1.1721766 1.2505646 1.2872558 1.2989448 1.3335465 1.3803720 1.3953880 1.4446844 1.4620874 1.4990701 1.5194153 1.5720186 1.5747776 1.6597144 1.6834370 1.7322917 1.7477458 1.8314476 1.8475670 1.8736123 1.8870525 1.9490744 1.9808331 1.9925875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 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 15 713 4 allocate phsc 0.0 MB dimensions 713 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.24444 3209 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141545 -6.5141496 -6.5141421 -6.5141379 -6.5119923 -6.5119884 -6.5116714 -6.5116650 -6.5045675 -6.5045617 -6.5045174 -6.5045119 -5.7618992 -5.7618991 -3.3042991 -3.3042986 -3.2771861 -3.2771846 -3.2564842 -3.2564837 -1.5131220 -1.5130297 -1.5100411 -1.5099419 -1.5067929 -1.5067003 -1.5059441 -1.5058898 -1.5034327 -1.5033440 -1.5029598 -1.5028614 -1.5025165 -1.5023753 -1.5014699 -1.5013833 -1.4988522 -1.4987601 -1.4969716 -1.4968241 -0.1789438 -0.1608603 -0.0788572 -0.0654161 0.2991591 0.3134974 0.3810130 0.3962427 0.4518826 0.4547958 0.4757686 0.4825056 0.4895986 0.4940984 0.5206720 0.5247480 0.5387189 0.5406278 0.6721218 0.6791307 0.7072272 0.7254444 0.7436876 0.7539356 0.8613672 0.8797299 1.0191446 1.0472933 1.1313506 1.1581921 1.2236375 1.2669935 1.2851657 1.3194562 1.3734366 1.3757223 1.4359936 1.4426521 1.5001816 1.5170349 1.5977755 1.6162821 1.6657077 1.6927545 1.7599937 1.7693249 1.8307185 1.8463854 1.8640483 1.8679611 1.9518966 1.9867607 1.9957522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.31818 0.26667 3210 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141639 -6.5141588 -6.5141531 -6.5141464 -6.5119875 -6.5119851 -6.5116701 -6.5116647 -6.5045664 -6.5045597 -6.5045163 -6.5045089 -5.7618944 -5.7618942 -3.3043840 -3.3043837 -3.2771774 -3.2771766 -3.2564773 -3.2564766 -1.5127679 -1.5126538 -1.5102134 -1.5101234 -1.5068788 -1.5067872 -1.5054076 -1.5053801 -1.5035856 -1.5034743 -1.5031315 -1.5030687 -1.5024782 -1.5023570 -1.5012257 -1.5011364 -1.4988014 -1.4987442 -1.4969470 -1.4968140 -0.1682515 -0.1506835 -0.0677100 -0.0548575 0.3023739 0.3150502 0.3756641 0.3884177 0.4375630 0.4432401 0.4708330 0.4779121 0.4849570 0.4928987 0.5153376 0.5195408 0.5401852 0.5421848 0.6664819 0.6716679 0.7046001 0.7232653 0.7460794 0.7587953 0.8632701 0.8816837 1.0091918 1.0338792 1.1223417 1.1447752 1.1995034 1.2396774 1.2735308 1.2995214 1.3576612 1.3711438 1.4206895 1.4339462 1.5053896 1.5197109 1.5895946 1.6435856 1.6911936 1.6990487 1.7988729 1.8085403 1.8272283 1.8399748 1.8447066 1.8627737 1.9486874 1.9837919 1.9962707 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.28889 3211 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141699 -6.5141669 -6.5141540 -6.5141479 -6.5119859 -6.5119830 -6.5116694 -6.5116634 -6.5045654 -6.5045590 -6.5045132 -6.5045063 -5.7618896 -5.7618895 -3.3044670 -3.3044666 -3.2771696 -3.2771692 -3.2564703 -3.2564698 -1.5124045 -1.5122905 -1.5103829 -1.5102807 -1.5069938 -1.5069031 -1.5048040 -1.5047593 -1.5037015 -1.5035859 -1.5032934 -1.5032155 -1.5024200 -1.5023038 -1.5009452 -1.5008728 -1.4987716 -1.4986988 -1.4969438 -1.4968171 -0.1568634 -0.1399023 -0.0558143 -0.0436619 0.3020766 0.3130705 0.3697643 0.3803547 0.4223974 0.4306999 0.4649287 0.4700726 0.4850946 0.4927421 0.5093117 0.5131077 0.5431845 0.5455529 0.6622481 0.6661101 0.7056006 0.7246777 0.7499590 0.7647726 0.8641617 0.8826657 0.9989171 1.0215097 1.1126798 1.1313102 1.1797671 1.2124405 1.2603229 1.2763315 1.3409199 1.3660898 1.4079408 1.4357910 1.5124232 1.5252087 1.5683104 1.6306443 1.7264058 1.7411246 1.8101182 1.8172575 1.8275662 1.8329397 1.8578092 1.8753639 1.9490496 1.9828877 1.9986250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3114.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.31111 3212 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141802 -6.5141793 -6.5141590 -6.5141586 -6.5119831 -6.5119804 -6.5116685 -6.5116629 -6.5045659 -6.5045580 -6.5045107 -6.5045030 -5.7618851 -5.7618849 -3.3045479 -3.3045478 -3.2771623 -3.2771614 -3.2564634 -3.2564627 -1.5120936 -1.5119980 -1.5105360 -1.5104608 -1.5071551 -1.5070732 -1.5044184 -1.5043672 -1.5037567 -1.5036116 -1.5034307 -1.5033437 -1.5023375 -1.5022186 -1.5006731 -1.5006067 -1.4987313 -1.4986370 -1.4969537 -1.4968470 -0.1448829 -0.1286394 -0.0432756 -0.0319641 0.2966086 0.3068514 0.3617461 0.3719401 0.4091723 0.4213038 0.4587834 0.4622586 0.4858420 0.4920362 0.5047036 0.5073843 0.5467726 0.5494172 0.6595589 0.6626174 0.7090909 0.7279385 0.7546802 0.7715623 0.8635053 0.8824829 0.9901425 1.0119208 1.0976443 1.1192786 1.1650067 1.1862823 1.2456035 1.2533857 1.3261324 1.3528954 1.4074784 1.4421165 1.5200701 1.5313423 1.5464894 1.6075550 1.7557036 1.7779103 1.8037503 1.8069189 1.8205867 1.8266626 1.8993701 1.9054255 1.9608161 1.9889928 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.33333 3213 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141899 -6.5141885 -6.5141661 -6.5141638 -6.5119820 -6.5119795 -6.5116672 -6.5116629 -6.5045655 -6.5045568 -6.5045096 -6.5045011 -5.7618809 -5.7618806 -3.3046245 -3.3046239 -3.2771552 -3.2771543 -3.2564570 -3.2564563 -1.5118272 -1.5117250 -1.5106828 -1.5106066 -1.5072958 -1.5072425 -1.5043364 -1.5042595 -1.5037897 -1.5037032 -1.5032183 -1.5031929 -1.5022804 -1.5021458 -1.5004018 -1.5003347 -1.4986928 -1.4985975 -1.4969668 -1.4968782 -0.1324475 -0.1170602 -0.0302387 -0.0199473 0.2859814 0.2967379 0.3493473 0.3605501 0.4022027 0.4178566 0.4529255 0.4550572 0.4859741 0.4900426 0.5021911 0.5035400 0.5505151 0.5532599 0.6582918 0.6609052 0.7141314 0.7314893 0.7598808 0.7790731 0.8609568 0.8813481 0.9841697 1.0062095 1.0782950 1.1066808 1.1540802 1.1621471 1.2253140 1.2361708 1.3146581 1.3372342 1.4139446 1.4502376 1.5195447 1.5296189 1.5434393 1.5850921 1.7462365 1.7766069 1.7970884 1.7997964 1.8399442 1.8525700 1.9248679 1.9367798 1.9869086 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) : 0.1 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)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.35556 3214 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142004 -6.5141989 -6.5141722 -6.5141715 -6.5119803 -6.5119751 -6.5116665 -6.5116624 -6.5045614 -6.5045560 -6.5045065 -6.5044955 -5.7618768 -5.7618766 -3.3046950 -3.3046943 -3.2771487 -3.2771474 -3.2564503 -3.2564499 -1.5116661 -1.5115309 -1.5107505 -1.5106860 -1.5074718 -1.5073974 -1.5043939 -1.5043419 -1.5038990 -1.5038417 -1.5028467 -1.5028333 -1.5021660 -1.5020465 -1.5001580 -1.5000453 -1.4986120 -1.4985663 -1.4969526 -1.4968660 -0.1197456 -0.1053895 -0.0169086 -0.0078660 0.2720860 0.2838980 0.3329011 0.3445049 0.4028984 0.4197184 0.4478221 0.4488171 0.4848859 0.4872599 0.5006452 0.5022787 0.5541658 0.5568215 0.6581236 0.6605112 0.7199717 0.7341635 0.7652377 0.7872916 0.8567680 0.8798419 0.9815170 1.0045271 1.0582578 1.0917443 1.1365359 1.1483193 1.2034621 1.2212180 1.3058706 1.3260885 1.4210311 1.4567011 1.5060617 1.5318319 1.5522257 1.5692620 1.7245456 1.7572117 1.7789876 1.7839238 1.8842787 1.8943489 1.9386581 1.9615876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.37778 3215 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142082 -6.5142080 -6.5141772 -6.5141764 -6.5119786 -6.5119747 -6.5116663 -6.5116611 -6.5045615 -6.5045555 -6.5045022 -6.5044915 -5.7618732 -5.7618731 -3.3047575 -3.3047573 -3.2771426 -3.2771411 -3.2564442 -3.2564441 -1.5115831 -1.5114846 -1.5107455 -1.5106597 -1.5075993 -1.5075666 -1.5045259 -1.5044737 -1.5040312 -1.5039991 -1.5024975 -1.5024255 -1.5020076 -1.5018889 -1.4998833 -1.4997911 -1.4985617 -1.4985013 -1.4969684 -1.4968803 -0.1070322 -0.0939311 -0.0035790 0.0039306 0.2571198 0.2699424 0.3141809 0.3260454 0.4080509 0.4247669 0.4436480 0.4439477 0.4826338 0.4844188 0.5000200 0.5020681 0.5575518 0.5599427 0.6587251 0.6609962 0.7258811 0.7353025 0.7704722 0.7961595 0.8519227 0.8784947 0.9818506 1.0062054 1.0397267 1.0758508 1.1151207 1.1388609 1.1838002 1.2059097 1.2981116 1.3235564 1.4219172 1.4590725 1.5025670 1.5250048 1.5624390 1.5680141 1.7013700 1.7349446 1.7598808 1.7658363 1.9285815 1.9320867 1.9548358 1.9790223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.40000 3216 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142161 -6.5142157 -6.5141823 -6.5141819 -6.5119754 -6.5119738 -6.5116660 -6.5116610 -6.5045614 -6.5045546 -6.5044995 -6.5044893 -5.7618702 -5.7618700 -3.3048124 -3.3048121 -3.2771374 -3.2771361 -3.2564397 -3.2564393 -1.5115831 -1.5114916 -1.5106782 -1.5106099 -1.5077161 -1.5076874 -1.5046236 -1.5045818 -1.5041468 -1.5041155 -1.5023421 -1.5022403 -1.5017228 -1.5016731 -1.4996603 -1.4995749 -1.4985368 -1.4984784 -1.4969271 -1.4968914 -0.0946600 -0.0830973 0.0093356 0.0149795 0.2428943 0.2564770 0.2948387 0.3070941 0.4148669 0.4308456 0.4403430 0.4413376 0.4797731 0.4816254 0.4999697 0.5019191 0.5605203 0.5625383 0.6597486 0.6619685 0.7310010 0.7348433 0.7755430 0.8054857 0.8476127 0.8774081 0.9842000 1.0098279 1.0244357 1.0610222 1.0955274 1.1266230 1.1670931 1.1905234 1.2934025 1.3280820 1.4114754 1.4597971 1.5021697 1.5237758 1.5734762 1.5757024 1.6788429 1.7116573 1.7408945 1.7472441 1.9527005 1.9694283 1.9819943 1.9947303 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 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 15 696 4 allocate phsc 0.0 MB dimensions 696 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.42222 3217 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142220 -6.5141869 -6.5141868 -6.5119747 -6.5119718 -6.5116649 -6.5116611 -6.5045602 -6.5045537 -6.5044948 -6.5044868 -5.7618676 -5.7618675 -3.3048576 -3.3048574 -3.2771326 -3.2771319 -3.2564354 -3.2564353 -1.5116194 -1.5115416 -1.5105833 -1.5105260 -1.5078172 -1.5077924 -1.5047056 -1.5046826 -1.5042499 -1.5042196 -1.5022455 -1.5021490 -1.5014243 -1.5014068 -1.4994477 -1.4993929 -1.4985095 -1.4984753 -1.4969114 -1.4968882 -0.0831017 -0.0734274 0.0212520 0.0247113 0.2308572 0.2449440 0.2762080 0.2887917 0.4212978 0.4334631 0.4408763 0.4420129 0.4766283 0.4787233 0.5000236 0.5015997 0.5629537 0.5645892 0.6609319 0.6631337 0.7332708 0.7344470 0.7808108 0.8148346 0.8444773 0.8762369 0.9871071 1.0090104 1.0185834 1.0490442 1.0787598 1.1122975 1.1529978 1.1755644 1.2937800 1.3369606 1.3945954 1.4524307 1.5048853 1.5359623 1.5828133 1.5870910 1.6582607 1.6881286 1.7226508 1.7291230 1.9660310 1.9997728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.669 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.44444 3218 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142288 -6.5142277 -6.5141924 -6.5141915 -6.5119749 -6.5119736 -6.5116647 -6.5116628 -6.5045611 -6.5045541 -6.5044935 -6.5044850 -5.7618656 -5.7618656 -3.3048927 -3.3048924 -3.2771292 -3.2771287 -3.2564326 -3.2564324 -1.5116995 -1.5116124 -1.5105053 -1.5104550 -1.5079184 -1.5078912 -1.5047752 -1.5047656 -1.5043392 -1.5043005 -1.5022053 -1.5021156 -1.5012180 -1.5012047 -1.4993167 -1.4992638 -1.4985199 -1.4984656 -1.4969067 -1.4968878 -0.0729736 -0.0655928 0.0313741 0.0325487 0.2221400 0.2365811 0.2595284 0.2721131 0.4254480 0.4320196 0.4434956 0.4484708 0.4731907 0.4755549 0.5000045 0.5011063 0.5647501 0.5661260 0.6620408 0.6642411 0.7313369 0.7358268 0.7866209 0.8232926 0.8425097 0.8745463 0.9889575 1.0022551 1.0230189 1.0411489 1.0658057 1.0983917 1.1414932 1.1615861 1.2992454 1.3482261 1.3767296 1.4366166 1.5165614 1.5523726 1.5880821 1.5998552 1.6421799 1.6648532 1.7057572 1.7122970 1.9775281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1056.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.46667 3219 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142313 -6.5141938 -6.5141936 -6.5119734 -6.5119701 -6.5116649 -6.5116616 -6.5045593 -6.5045548 -6.5044920 -6.5044834 -5.7618643 -5.7618642 -3.3049162 -3.3049158 -3.2771268 -3.2771263 -3.2564307 -3.2564301 -1.5117015 -1.5116572 -1.5104620 -1.5103828 -1.5079941 -1.5079386 -1.5048475 -1.5048121 -1.5043774 -1.5043697 -1.5021469 -1.5020435 -1.5010724 -1.5010519 -1.4992163 -1.4991829 -1.4985005 -1.4984294 -1.4969033 -1.4968811 -0.0650153 -0.0603351 0.0377767 0.0390296 0.2173571 0.2320904 0.2463615 0.2582239 0.4271545 0.4304946 0.4484993 0.4551555 0.4694708 0.4719495 0.4999317 0.5005730 0.5658845 0.5671840 0.6629012 0.6650931 0.7297258 0.7357160 0.7924400 0.8288538 0.8422295 0.8723313 0.9893394 0.9979214 1.0276166 1.0374436 1.0571977 1.0874314 1.1336499 1.1496708 1.3088450 1.3524179 1.3685412 1.4183007 1.5323449 1.5676932 1.5873790 1.6118861 1.6344650 1.6426568 1.6916018 1.6980063 1.9875928 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 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 15 697 4 allocate phsc 0.0 MB dimensions 697 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11286.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.31818 0.48889 3220 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142358 -6.5142316 -6.5141966 -6.5141952 -6.5119731 -6.5119701 -6.5116674 -6.5116614 -6.5045588 -6.5045554 -6.5044921 -6.5044838 -5.7618637 -5.7618636 -3.3049280 -3.3049276 -3.2771257 -3.2771254 -3.2564297 -3.2564293 -1.5117138 -1.5116655 -1.5104389 -1.5104121 -1.5080042 -1.5079576 -1.5048541 -1.5048133 -1.5044205 -1.5044003 -1.5021255 -1.5020293 -1.5009936 -1.5009800 -1.4991812 -1.4991402 -1.4984844 -1.4984055 -1.4969264 -1.4968847 -0.0600030 -0.0582892 0.0405078 0.0430191 0.2159752 0.2305481 0.2393172 0.2491440 0.4277790 0.4295272 0.4531003 0.4606569 0.4663354 0.4679526 0.4999220 0.5001761 0.5664127 0.5677368 0.6633701 0.6655550 0.7288518 0.7352348 0.7964553 0.8301255 0.8438817 0.8704464 0.9895750 0.9953831 1.0304265 1.0367019 1.0526560 1.0814260 1.1303803 1.1419472 1.3210331 1.3385839 1.3815064 1.4004272 1.5493376 1.5648372 1.5962874 1.6160638 1.6266865 1.6334731 1.6829773 1.6887557 1.9946720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 1.0 (INIT = 0.6 + K-POINTS = 0.4) Maximum WALL clock time: 58.1900911331177 Maximum CPU time: 55.7300000000000