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 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4626.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.00000 2646 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140948 -6.5140807 -6.5140669 -6.5140578 -6.5120041 -6.5119984 -6.5116788 -6.5116680 -6.5045821 -6.5045735 -6.5045418 -6.5045111 -5.7619329 -5.7619317 -3.3037143 -3.3037119 -3.2772416 -3.2772405 -3.2565345 -3.2565322 -1.5162169 -1.5160785 -1.5103309 -1.5102040 -1.5086014 -1.5082919 -1.5054619 -1.5051940 -1.5036342 -1.5033021 -1.5029000 -1.5024707 -1.5017394 -1.5016832 -1.5014040 -1.5013223 -1.4991625 -1.4989896 -1.4970762 -1.4967901 -0.2568809 -0.2018317 -0.1454992 -0.1041400 0.2409990 0.2933014 0.3578069 0.4385164 0.4754881 0.4780157 0.4924831 0.4959651 0.5115057 0.5158865 0.5160006 0.5299254 0.5369833 0.5514065 0.7134285 0.7260552 0.8261127 0.8451173 0.8765668 0.9252590 0.9382639 0.9897197 0.9902396 1.1067471 1.1524652 1.1705497 1.2382023 1.2797331 1.3172172 1.3407586 1.4286381 1.4553271 1.4836777 1.4903771 1.5163154 1.5630534 1.5966046 1.6013266 1.6581803 1.6893070 1.6938543 1.7357618 1.7684768 1.7847905 1.7991814 1.8210072 1.8345537 1.8638024 1.8807047 1.9172745 1.9282261 1.9363747 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)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4646.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.02222 2647 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140961 -6.5140813 -6.5140717 -6.5140616 -6.5120033 -6.5119993 -6.5116788 -6.5116694 -6.5045831 -6.5045732 -6.5045419 -6.5045107 -5.7619326 -5.7619314 -3.3037206 -3.3037178 -3.2772408 -3.2772398 -3.2565340 -3.2565320 -1.5162001 -1.5160521 -1.5102850 -1.5102128 -1.5086147 -1.5083154 -1.5054742 -1.5052448 -1.5036263 -1.5032977 -1.5028936 -1.5024638 -1.5017577 -1.5017192 -1.5014189 -1.5013459 -1.4991710 -1.4989884 -1.4970789 -1.4967812 -0.2563710 -0.2013634 -0.1449748 -0.1036615 0.2414592 0.2937119 0.3579973 0.4385732 0.4740860 0.4776368 0.4933499 0.4965625 0.5107060 0.5139557 0.5180624 0.5310822 0.5368823 0.5513558 0.7135648 0.7262513 0.8246736 0.8413204 0.8765107 0.9198012 0.9311383 0.9828788 0.9916160 1.1079199 1.1599801 1.1786444 1.2386143 1.2799216 1.3219998 1.3435970 1.4256508 1.4454433 1.4735651 1.4931222 1.5227432 1.5581862 1.5852091 1.6196610 1.6486209 1.6891562 1.6998992 1.7321275 1.7687482 1.7764271 1.8108615 1.8230859 1.8361409 1.8619911 1.8884257 1.9151318 1.9253286 1.9389683 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) : 0.1 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 15 717 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4607.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.04444 2648 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140845 -6.5140740 -6.5140629 -6.5120025 -6.5119972 -6.5116765 -6.5116678 -6.5045824 -6.5045704 -6.5045398 -6.5045099 -5.7619316 -5.7619304 -3.3037384 -3.3037348 -3.2772388 -3.2772379 -3.2565317 -3.2565304 -1.5160951 -1.5159608 -1.5101536 -1.5100979 -1.5086447 -1.5083659 -1.5054788 -1.5052689 -1.5035920 -1.5032480 -1.5028728 -1.5024423 -1.5018184 -1.5017335 -1.5014266 -1.5013874 -1.4991626 -1.4989386 -1.4970739 -1.4967465 -0.2548419 -0.1999597 -0.1434023 -0.1022271 0.2428364 0.2949388 0.3585521 0.4387190 0.4706310 0.4766459 0.4950755 0.4982775 0.5088301 0.5120968 0.5203456 0.5340061 0.5365489 0.5511739 0.7139680 0.7268296 0.8164204 0.8351310 0.8758229 0.9051100 0.9129820 0.9655306 0.9940402 1.1107256 1.1802314 1.2000037 1.2397231 1.2796398 1.3351551 1.3495297 1.4162669 1.4303357 1.4561940 1.4956452 1.5140822 1.5608346 1.5846951 1.6066435 1.6586595 1.6858029 1.7084174 1.7268556 1.7555083 1.7869211 1.8191912 1.8277178 1.8390219 1.8666146 1.8975329 1.9126000 1.9264154 1.9474653 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) : 0.1 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.06667 2649 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140863 -6.5140746 -6.5140695 -6.5120027 -6.5119963 -6.5116761 -6.5116684 -6.5045817 -6.5045697 -6.5045393 -6.5045110 -5.7619300 -5.7619288 -3.3037667 -3.3037645 -3.2772362 -3.2772352 -3.2565292 -3.2565281 -1.5159335 -1.5157621 -1.5099181 -1.5098807 -1.5087106 -1.5084355 -1.5055141 -1.5053145 -1.5035348 -1.5032112 -1.5028510 -1.5024079 -1.5018800 -1.5018396 -1.5014878 -1.5014429 -1.4991488 -1.4989226 -1.4970710 -1.4967560 -0.2522963 -0.1976244 -0.1407842 -0.0998412 0.2451163 0.2969614 0.3594205 0.4388666 0.4662066 0.4753408 0.4964930 0.5006711 0.5066034 0.5106961 0.5226590 0.5358778 0.5378077 0.5507737 0.7145949 0.7277337 0.7979954 0.8324865 0.8703925 0.8845921 0.8930934 0.9414211 0.9967994 1.1138837 1.2084939 1.2282471 1.2411433 1.2776695 1.3481694 1.3548243 1.4079354 1.4151568 1.4458097 1.4934793 1.4986851 1.5598029 1.5806444 1.5820236 1.6726387 1.6829298 1.7155569 1.7265330 1.7497555 1.7972567 1.8247505 1.8302216 1.8453014 1.8652014 1.8993674 1.9270677 1.9413556 1.9617546 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)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.08889 2650 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140930 -6.5140778 -6.5140763 -6.5120006 -6.5119917 -6.5116761 -6.5116679 -6.5045785 -6.5045675 -6.5045386 -6.5045105 -5.7619277 -5.7619266 -3.3038066 -3.3038040 -3.2772325 -3.2772314 -3.2565263 -3.2565244 -1.5157163 -1.5155292 -1.5096264 -1.5096106 -1.5087968 -1.5085212 -1.5056047 -1.5054031 -1.5034494 -1.5031640 -1.5027972 -1.5023658 -1.5019699 -1.5019362 -1.5015636 -1.5015188 -1.4991231 -1.4989019 -1.4970351 -1.4967559 -0.2487390 -0.1943646 -0.1371249 -0.0965103 0.2482761 0.2997438 0.3605191 0.4388464 0.4614793 0.4739988 0.4967912 0.5023819 0.5053124 0.5102223 0.5248209 0.5346887 0.5417888 0.5500724 0.7153687 0.7287840 0.7748858 0.8288100 0.8510063 0.8614492 0.8863787 0.9139074 0.9995169 1.1164726 1.2357781 1.2415433 1.2564090 1.2776762 1.3459867 1.3592576 1.3963797 1.4125768 1.4515887 1.4789612 1.5038726 1.5395049 1.5559409 1.5719490 1.6676161 1.6956873 1.7042538 1.7349894 1.7686607 1.8041053 1.8175415 1.8315093 1.8537476 1.8700605 1.9070843 1.9476678 1.9625393 1.9855258 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 95 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 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.11111 2651 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140981 -6.5140971 -6.5140820 -6.5140799 -6.5119999 -6.5119919 -6.5116749 -6.5116666 -6.5045771 -6.5045667 -6.5045375 -6.5045105 -5.7619248 -5.7619237 -3.3038554 -3.3038537 -3.2772274 -3.2772262 -3.2565218 -3.2565206 -1.5153838 -1.5152301 -1.5092670 -1.5092188 -1.5088768 -1.5086456 -1.5056688 -1.5054720 -1.5033647 -1.5031246 -1.5027439 -1.5023220 -1.5020804 -1.5019899 -1.5016962 -1.5016206 -1.4991016 -1.4988848 -1.4970339 -1.4967663 -0.2441763 -0.1901903 -0.1324311 -0.0922468 0.2522774 0.3032316 0.3617227 0.4383360 0.4569592 0.4728073 0.4953783 0.5012503 0.5071281 0.5108259 0.5265391 0.5327708 0.5451184 0.5492375 0.7161503 0.7292398 0.7515307 0.8142508 0.8259456 0.8471884 0.8812812 0.8903317 1.0021132 1.1179379 1.2276837 1.2553060 1.2717217 1.2970325 1.3426202 1.3513197 1.3809999 1.4283941 1.4682627 1.4702326 1.5131884 1.5180448 1.5325093 1.5562108 1.6469847 1.6810187 1.7313486 1.7346313 1.7951160 1.8008239 1.8173011 1.8334965 1.8546343 1.8920846 1.9222913 1.9592235 1.9869045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.13333 2652 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5141029 -6.5140895 -6.5140862 -6.5119974 -6.5119901 -6.5116711 -6.5116683 -6.5045756 -6.5045649 -6.5045333 -6.5045085 -5.7619215 -5.7619204 -3.3039140 -3.3039127 -3.2772214 -3.2772210 -3.2565172 -3.2565151 -1.5150249 -1.5149150 -1.5091161 -1.5089073 -1.5087356 -1.5086740 -1.5057904 -1.5055794 -1.5032758 -1.5030853 -1.5026550 -1.5023464 -1.5021304 -1.5020314 -1.5018437 -1.5017229 -1.4990987 -1.4988269 -1.4970104 -1.4967210 -0.2386174 -0.1851158 -0.1267117 -0.0870636 0.2570678 0.3073410 0.3628593 0.4367701 0.4532485 0.4718573 0.4924828 0.4993813 0.5094977 0.5118789 0.5271139 0.5303750 0.5456688 0.5498477 0.7166541 0.7225345 0.7364136 0.7902669 0.8000388 0.8414329 0.8578973 0.8898221 1.0045367 1.1178210 1.2077315 1.2582143 1.2713942 1.3200995 1.3291705 1.3533312 1.3848158 1.4426104 1.4615021 1.4772805 1.4994828 1.5102566 1.5404103 1.5518910 1.6206046 1.6603860 1.7282478 1.7572846 1.7931636 1.8083919 1.8313152 1.8437662 1.8651216 1.9136840 1.9348966 1.9706519 1.9782291 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 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= 0.37500 0.31818 0.15556 2653 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5141115 -6.5140988 -6.5140961 -6.5119951 -6.5119857 -6.5116675 -6.5116667 -6.5045717 -6.5045608 -6.5045313 -6.5045067 -5.7619176 -5.7619166 -3.3039802 -3.3039798 -3.2772147 -3.2772144 -3.2565109 -3.2565093 -1.5146974 -1.5145840 -1.5092401 -1.5089939 -1.5083244 -1.5082720 -1.5059191 -1.5056984 -1.5031827 -1.5030525 -1.5026055 -1.5024187 -1.5021327 -1.5020302 -1.5019594 -1.5018632 -1.4990554 -1.4987814 -1.4969577 -1.4967219 -0.2320751 -0.1791602 -0.1199789 -0.0809827 0.2625671 0.3119491 0.3637087 0.4335450 0.4509281 0.4711003 0.4885690 0.4972500 0.5100520 0.5127001 0.5251345 0.5293975 0.5439416 0.5510145 0.7051244 0.7162698 0.7334708 0.7666048 0.7769447 0.8216835 0.8512096 0.8920789 1.0066429 1.1155393 1.1839197 1.2470285 1.2702688 1.2956147 1.3379221 1.3688615 1.3966438 1.4474914 1.4547839 1.4678049 1.4891026 1.5122624 1.5621088 1.5782197 1.5943754 1.6373008 1.7146343 1.7621242 1.8080642 1.8127078 1.8425749 1.8503595 1.8975762 1.9229130 1.9390828 1.9649176 1.9886685 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)) : 0.030 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)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.17778 2654 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141271 -6.5141198 -6.5141101 -6.5141034 -6.5119941 -6.5119875 -6.5116683 -6.5116667 -6.5045711 -6.5045591 -6.5045305 -6.5045072 -5.7619135 -5.7619125 -3.3040545 -3.3040527 -3.2772084 -3.2772080 -3.2565046 -3.2565033 -1.5143172 -1.5142158 -1.5094805 -1.5092125 -1.5078518 -1.5077711 -1.5060765 -1.5058513 -1.5031829 -1.5030180 -1.5026657 -1.5025189 -1.5021975 -1.5020596 -1.5019779 -1.5018776 -1.4990215 -1.4987927 -1.4969754 -1.4967257 -0.2245656 -0.1723491 -0.1122493 -0.0740322 0.2686564 0.3168631 0.3640094 0.4285638 0.4499587 0.4702276 0.4835984 0.4945913 0.5055261 0.5130973 0.5235153 0.5291997 0.5419487 0.5505519 0.6898125 0.7137068 0.7276627 0.7458807 0.7627735 0.7975403 0.8530292 0.8947617 1.0081202 1.1103070 1.1600919 1.2259954 1.2620576 1.2795965 1.3386338 1.3723250 1.3939942 1.4281856 1.4544854 1.4867987 1.4955190 1.5171626 1.5642735 1.5989292 1.6093207 1.6175506 1.7015151 1.7624192 1.8084489 1.8175858 1.8531133 1.8693292 1.9113385 1.9303960 1.9460193 1.9607469 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.20000 2655 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141373 -6.5141287 -6.5141189 -6.5141117 -6.5119898 -6.5119861 -6.5116680 -6.5116670 -6.5045700 -6.5045570 -6.5045283 -6.5045061 -5.7619091 -5.7619081 -3.3041331 -3.3041311 -3.2772010 -3.2772007 -3.2564981 -3.2564966 -1.5139286 -1.5138354 -1.5096439 -1.5094105 -1.5073117 -1.5072219 -1.5062304 -1.5060012 -1.5032581 -1.5030274 -1.5027556 -1.5025979 -1.5023190 -1.5020689 -1.5019301 -1.5017370 -1.4989861 -1.4987591 -1.4969678 -1.4967063 -0.2161103 -0.1647164 -0.1035435 -0.0662491 0.2751472 0.3217795 0.3634855 0.4220770 0.4497857 0.4680613 0.4774868 0.4900690 0.4991683 0.5107228 0.5227728 0.5296287 0.5401947 0.5482024 0.6785646 0.7077168 0.7150430 0.7313077 0.7585804 0.7784741 0.8562436 0.8974712 1.0084339 1.1013477 1.1386455 1.2038597 1.2335987 1.2852814 1.3355878 1.3570900 1.3795642 1.4005013 1.4624482 1.5031435 1.5231259 1.5297817 1.5442246 1.5915442 1.6283807 1.6450044 1.7073618 1.7621199 1.8018884 1.8184421 1.8547087 1.8809842 1.9075067 1.9403640 1.9566343 1.9881942 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) : 0.0 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.22222 2656 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141480 -6.5141339 -6.5141247 -6.5141209 -6.5119860 -6.5119845 -6.5116683 -6.5116669 -6.5045702 -6.5045551 -6.5045255 -6.5045052 -5.7619044 -5.7619034 -3.3042148 -3.3042135 -3.2771932 -3.2771929 -3.2564912 -3.2564899 -1.5134897 -1.5134415 -1.5098220 -1.5095818 -1.5068849 -1.5067439 -1.5062354 -1.5060431 -1.5033670 -1.5031276 -1.5028127 -1.5027015 -1.5024500 -1.5021246 -1.5017272 -1.5015662 -1.4989723 -1.4987282 -1.4969598 -1.4966929 -0.2067371 -0.1563064 -0.0938904 -0.0576837 0.2817292 0.3261746 0.3619300 0.4140637 0.4497244 0.4606988 0.4724909 0.4830247 0.4958288 0.5046665 0.5210374 0.5297801 0.5390721 0.5453689 0.6709898 0.6995209 0.7005685 0.7220005 0.7560886 0.7703496 0.8599495 0.8998298 1.0068182 1.0886561 1.1213525 1.1813215 1.2065059 1.2914386 1.3239649 1.3373820 1.3666276 1.3744974 1.4624726 1.5052296 1.5202204 1.5513988 1.5629225 1.5796845 1.6370518 1.6889459 1.7357585 1.7584398 1.7976104 1.8176537 1.8491400 1.8682888 1.9162325 1.9423401 1.9825606 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 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= 0.37500 0.31818 0.24444 2657 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141556 -6.5141446 -6.5141381 -6.5141315 -6.5119846 -6.5119823 -6.5116681 -6.5116652 -6.5045712 -6.5045543 -6.5045229 -6.5045036 -5.7618996 -5.7618988 -3.3042995 -3.3042984 -3.2771855 -3.2771847 -3.2564843 -3.2564830 -1.5131454 -1.5130269 -1.5100457 -1.5097802 -1.5068002 -1.5065482 -1.5059038 -1.5058241 -1.5035257 -1.5032547 -1.5029912 -1.5027762 -1.5025115 -1.5021513 -1.5015150 -1.5013361 -1.4989246 -1.4986645 -1.4969630 -1.4967352 -0.1964824 -0.1471781 -0.0833278 -0.0484043 0.2878495 0.3291165 0.3593981 0.4042094 0.4479989 0.4487772 0.4692083 0.4765303 0.4942006 0.4962989 0.5168474 0.5271629 0.5392514 0.5448466 0.6660065 0.6867563 0.6939629 0.7147044 0.7527589 0.7727390 0.8637194 0.9013565 1.0025466 1.0738276 1.1090978 1.1569282 1.1835195 1.2897957 1.3081395 1.3178514 1.3470168 1.3660502 1.4563559 1.4885114 1.5184405 1.5495790 1.5687742 1.6103588 1.6644434 1.7192656 1.7556863 1.7714644 1.8044629 1.8145451 1.8323000 1.8655194 1.9185754 1.9424497 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= 0.37500 0.31818 0.26667 2658 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141662 -6.5141549 -6.5141452 -6.5141392 -6.5119851 -6.5119825 -6.5116675 -6.5116648 -6.5045711 -6.5045521 -6.5045221 -6.5045016 -5.7618946 -5.7618940 -3.3043837 -3.3043831 -3.2771777 -3.2771762 -3.2564772 -3.2564762 -1.5127751 -1.5126577 -1.5102635 -1.5100327 -1.5069040 -1.5066085 -1.5053694 -1.5052536 -1.5036773 -1.5034034 -1.5031940 -1.5029426 -1.5025010 -1.5021381 -1.5012720 -1.5011134 -1.4988894 -1.4986235 -1.4969908 -1.4967473 -0.1853945 -0.1374097 -0.0719055 -0.0385021 0.2924560 0.3291439 0.3564054 0.3925959 0.4343721 0.4452237 0.4654205 0.4724872 0.4858907 0.4943499 0.5107609 0.5218541 0.5407287 0.5468969 0.6624538 0.6771372 0.6890838 0.7112949 0.7515373 0.7788427 0.8671012 0.9014689 0.9955924 1.0592230 1.1018775 1.1312031 1.1637094 1.2682529 1.2952217 1.3020437 1.3364792 1.3622520 1.4493428 1.4658878 1.5220431 1.5330485 1.5690323 1.6566680 1.7025875 1.7087713 1.7819397 1.7926018 1.8049445 1.8179050 1.8326835 1.8707878 1.9189661 1.9435671 1.9957263 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)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.28889 2659 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141734 -6.5141685 -6.5141552 -6.5141511 -6.5119864 -6.5119815 -6.5116678 -6.5116657 -6.5045720 -6.5045514 -6.5045215 -6.5045006 -5.7618900 -5.7618893 -3.3044679 -3.3044668 -3.2771700 -3.2771686 -3.2564706 -3.2564693 -1.5124341 -1.5122954 -1.5105020 -1.5102508 -1.5070576 -1.5068189 -1.5048224 -1.5047146 -1.5038254 -1.5035428 -1.5033789 -1.5032069 -1.5024419 -1.5021380 -1.5010161 -1.5008647 -1.4988543 -1.4986146 -1.4969959 -1.4967662 -0.1735361 -0.1271051 -0.0596913 -0.0281030 0.2936065 0.3251423 0.3531910 0.3807398 0.4204376 0.4396627 0.4610493 0.4708638 0.4765011 0.4940514 0.5049485 0.5155626 0.5429547 0.5499455 0.6596056 0.6704763 0.6866652 0.7121491 0.7516763 0.7866060 0.8694265 0.8996638 0.9870514 1.0467976 1.0973310 1.1077719 1.1450448 1.2405198 1.2727337 1.2893096 1.3407867 1.3563636 1.4382933 1.4501178 1.5081628 1.5324577 1.5733613 1.6835127 1.7002773 1.7425940 1.7751399 1.7980535 1.8103772 1.8400639 1.8479722 1.8975906 1.9178132 1.9471045 1.9884547 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.31111 2660 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141813 -6.5141761 -6.5141619 -6.5141550 -6.5119835 -6.5119800 -6.5116698 -6.5116636 -6.5045690 -6.5045502 -6.5045191 -6.5044977 -5.7618853 -5.7618847 -3.3045482 -3.3045471 -3.2771623 -3.2771612 -3.2564635 -3.2564624 -1.5121638 -1.5119685 -1.5106330 -1.5104349 -1.5071712 -1.5069748 -1.5044146 -1.5042619 -1.5038608 -1.5035483 -1.5035178 -1.5032917 -1.5023679 -1.5020851 -1.5007257 -1.5006055 -1.4988040 -1.4985855 -1.4969987 -1.4967538 -0.1609914 -0.1164044 -0.0467794 -0.0173791 0.2888012 0.3177468 0.3480150 0.3714717 0.4059343 0.4353420 0.4562179 0.4649670 0.4738798 0.4927662 0.5012979 0.5095525 0.5455366 0.5531223 0.6574869 0.6661983 0.6872049 0.7157368 0.7523658 0.7954908 0.8696101 0.8960118 0.9785854 1.0378576 1.0796297 1.1021497 1.1273227 1.2124097 1.2471783 1.2768056 1.3463179 1.3528531 1.4167369 1.4484168 1.4893378 1.5407794 1.5796458 1.6596984 1.7168135 1.7721695 1.7763590 1.7898984 1.8296355 1.8367519 1.8942521 1.9112433 1.9353212 1.9552572 1.9926625 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)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.33333 2661 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141924 -6.5141907 -6.5141668 -6.5141653 -6.5119820 -6.5119801 -6.5116713 -6.5116650 -6.5045699 -6.5045502 -6.5045169 -6.5044955 -5.7618811 -5.7618805 -3.3046248 -3.3046239 -3.2771554 -3.2771541 -3.2564571 -3.2564562 -1.5119187 -1.5117299 -1.5107847 -1.5105922 -1.5073465 -1.5072117 -1.5043699 -1.5042127 -1.5038522 -1.5037065 -1.5032354 -1.5031609 -1.5023092 -1.5020438 -1.5004708 -1.5003580 -1.4987656 -1.4985935 -1.4969854 -1.4967957 -0.1478740 -0.1054975 -0.0333012 -0.0065655 0.2776678 0.3075679 0.3387811 0.3648227 0.3935607 0.4342081 0.4513840 0.4564650 0.4755540 0.4899923 0.4998993 0.5049098 0.5482440 0.5560301 0.6563189 0.6638011 0.6901177 0.7205243 0.7533840 0.8051566 0.8660906 0.8916960 0.9714890 1.0327710 1.0589340 1.0993128 1.1155817 1.1851529 1.2218500 1.2625940 1.3404701 1.3615167 1.3971904 1.4427241 1.4813620 1.5498514 1.5865396 1.6357321 1.7035751 1.7638393 1.7822571 1.8203530 1.8246799 1.8686754 1.9060244 1.9356894 1.9610763 1.9692800 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) : 0.1 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 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 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.35556 2662 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141988 -6.5141981 -6.5141726 -6.5141703 -6.5119808 -6.5119779 -6.5116690 -6.5116633 -6.5045667 -6.5045488 -6.5045131 -6.5044900 -5.7618770 -5.7618765 -3.3046952 -3.3046934 -3.2771485 -3.2771472 -3.2564503 -3.2564497 -1.5117452 -1.5115130 -1.5108844 -1.5106706 -1.5074724 -1.5073521 -1.5044415 -1.5042697 -1.5039328 -1.5038166 -1.5028250 -1.5027764 -1.5022090 -1.5019664 -1.5001983 -1.5000888 -1.4987010 -1.4985582 -1.4969389 -1.4967950 -0.1343372 -0.0946429 -0.0194423 0.0040196 0.2628604 0.2947831 0.3256802 0.3545230 0.3893272 0.4361549 0.4471798 0.4489549 0.4772755 0.4868717 0.4984989 0.5028155 0.5509378 0.5584706 0.6560797 0.6628131 0.6947495 0.7251680 0.7550905 0.8150957 0.8582258 0.8880395 0.9661436 1.0307610 1.0416937 1.0863174 1.1173695 1.1593637 1.1978279 1.2462455 1.3320586 1.3691972 1.3837074 1.4314125 1.4869608 1.5575871 1.5925683 1.6145733 1.6848241 1.7435468 1.7823817 1.8085550 1.8666731 1.8943136 1.9163611 1.9599839 1.9803685 1.9930741 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)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.37778 2663 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142076 -6.5142062 -6.5141796 -6.5141768 -6.5119819 -6.5119759 -6.5116665 -6.5116633 -6.5045684 -6.5045475 -6.5045114 -6.5044874 -5.7618734 -5.7618729 -3.3047581 -3.3047568 -3.2771426 -3.2771412 -3.2564452 -3.2564438 -1.5116872 -1.5114209 -1.5109105 -1.5106521 -1.5075776 -1.5074897 -1.5045545 -1.5044466 -1.5040738 -1.5040002 -1.5025235 -1.5024063 -1.5020210 -1.5018766 -1.4999404 -1.4998169 -1.4986676 -1.4984945 -1.4969352 -1.4968381 -0.1205921 -0.0841936 -0.0054742 0.0139595 0.2472206 0.2805806 0.3099363 0.3392993 0.3928393 0.4401277 0.4426775 0.4442783 0.4779889 0.4840967 0.4970097 0.5025325 0.5534992 0.5603225 0.6565310 0.6627605 0.7006235 0.7284872 0.7581523 0.8235889 0.8487055 0.8847758 0.9621174 1.0283016 1.0307545 1.0728177 1.1234567 1.1355742 1.1758893 1.2285703 1.3198365 1.3697587 1.3783741 1.4266299 1.4987149 1.5579855 1.5952298 1.6025600 1.6688062 1.7217552 1.7764361 1.7930323 1.8966707 1.9089890 1.9460321 1.9797506 1.9972526 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 89 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)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.40000 2664 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142161 -6.5142147 -6.5141856 -6.5141831 -6.5119791 -6.5119747 -6.5116671 -6.5116633 -6.5045677 -6.5045471 -6.5045089 -6.5044861 -5.7618703 -5.7618699 -3.3048125 -3.3048121 -3.2771374 -3.2771362 -3.2564402 -3.2564394 -1.5116695 -1.5114316 -1.5108147 -1.5105921 -1.5077210 -1.5076655 -1.5046443 -1.5045700 -1.5042072 -1.5041373 -1.5023626 -1.5021573 -1.5017626 -1.5017005 -1.4997168 -1.4996219 -1.4986260 -1.4984413 -1.4969175 -1.4968525 -0.1069318 -0.0746238 0.0082045 0.0227549 0.2327260 0.2664034 0.2933049 0.3224357 0.3994263 0.4376136 0.4418346 0.4462318 0.4771139 0.4818855 0.4965507 0.5024736 0.5558118 0.5615702 0.6573879 0.6632309 0.7073374 0.7301858 0.7626992 0.8231620 0.8466495 0.8810477 0.9588434 1.0206534 1.0284635 1.0637724 1.1143326 1.1301155 1.1570552 1.2107656 1.3053145 1.3581678 1.3830112 1.4330752 1.5129321 1.5453489 1.5925742 1.6037774 1.6604111 1.6996181 1.7645968 1.7783359 1.9011419 1.9432191 1.9667819 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 89 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)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.42222 2665 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142222 -6.5142208 -6.5141897 -6.5141886 -6.5119796 -6.5119741 -6.5116689 -6.5116607 -6.5045663 -6.5045476 -6.5045132 -6.5044835 -5.7618678 -5.7618674 -3.3048580 -3.3048571 -3.2771332 -3.2771320 -3.2564368 -3.2564356 -1.5117043 -1.5114940 -1.5107080 -1.5105418 -1.5078048 -1.5077574 -1.5047318 -1.5046789 -1.5043026 -1.5042537 -1.5023012 -1.5020488 -1.5014906 -1.5014713 -1.4995363 -1.4994092 -1.4985894 -1.4984487 -1.4969886 -1.4968708 -0.0937587 -0.0665533 0.0209941 0.0299099 0.2207124 0.2533321 0.2778148 0.3056488 0.4065276 0.4335356 0.4418508 0.4519381 0.4749369 0.4799532 0.4969433 0.5021680 0.5577603 0.5622963 0.6583884 0.6639164 0.7142628 0.7312635 0.7677434 0.8127476 0.8542235 0.8766117 0.9561476 1.0158424 1.0246141 1.0599204 1.0968680 1.1338343 1.1443858 1.1940751 1.2915718 1.3424963 1.3924481 1.4457765 1.5211750 1.5343487 1.5805136 1.6136668 1.6610324 1.6779890 1.7488847 1.7646276 1.9080745 1.9650007 1.9839586 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1081.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.31818 0.44444 2666 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142300 -6.5142271 -6.5141936 -6.5141920 -6.5119785 -6.5119736 -6.5116713 -6.5116609 -6.5045660 -6.5045486 -6.5045116 -6.5044818 -5.7618658 -5.7618655 -3.3048929 -3.3048919 -3.2771300 -3.2771292 -3.2564343 -3.2564325 -1.5117435 -1.5115745 -1.5106384 -1.5104806 -1.5078996 -1.5078557 -1.5048293 -1.5047638 -1.5043638 -1.5043417 -1.5022517 -1.5020072 -1.5012597 -1.5012405 -1.4993913 -1.4992868 -1.4985715 -1.4984397 -1.4969719 -1.4968844 -0.0816226 -0.0607305 0.0318598 0.0352859 0.2119871 0.2420045 0.2656686 0.2900313 0.4127179 0.4302291 0.4434693 0.4576478 0.4721125 0.4778675 0.4976650 0.5015505 0.5592218 0.5626746 0.6593219 0.6645812 0.7199528 0.7337394 0.7714386 0.8016839 0.8626507 0.8723448 0.9539930 1.0117124 1.0221821 1.0568161 1.0855290 1.1273342 1.1449631 1.1797583 1.2807823 1.3273013 1.4046270 1.4605795 1.5047244 1.5488617 1.5637727 1.6246379 1.6573125 1.6677106 1.7329061 1.7510420 1.9170345 1.9710323 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) : 0.1 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.169 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.31818 0.46667 2667 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142308 -6.5141988 -6.5141947 -6.5119773 -6.5119745 -6.5116714 -6.5116613 -6.5045667 -6.5045491 -6.5045097 -6.5044823 -5.7618645 -5.7618642 -3.3049170 -3.3049156 -3.2771278 -3.2771270 -3.2564325 -3.2564306 -1.5117888 -1.5116165 -1.5105802 -1.5104499 -1.5079517 -1.5079120 -1.5048941 -1.5048246 -1.5044470 -1.5043949 -1.5022481 -1.5019958 -1.5011170 -1.5010850 -1.4992977 -1.4991886 -1.4985594 -1.4984365 -1.4969679 -1.4968831 -0.0712373 -0.0579241 0.0373770 0.0412496 0.2067547 0.2329730 0.2588530 0.2767280 0.4172732 0.4275500 0.4463896 0.4627897 0.4690956 0.4754622 0.4984270 0.5007462 0.5601070 0.5629097 0.6600313 0.6650791 0.7228031 0.7391429 0.7711988 0.7943459 0.8655364 0.8727433 0.9522983 1.0074271 1.0238952 1.0493165 1.0827257 1.1203266 1.1482986 1.1690033 1.2740951 1.3149678 1.4181726 1.4715387 1.4918296 1.5445148 1.5682026 1.6241533 1.6506490 1.6728009 1.7202578 1.7379482 1.9269389 1.9666100 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) : 0.1 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)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 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= 0.37500 0.31818 0.48889 2668 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142330 -6.5142315 -6.5142001 -6.5141956 -6.5119761 -6.5119745 -6.5116718 -6.5116596 -6.5045658 -6.5045489 -6.5045065 -6.5044806 -5.7618638 -5.7618636 -3.3049283 -3.3049276 -3.2771264 -3.2771259 -3.2564307 -3.2564295 -1.5118192 -1.5116415 -1.5105515 -1.5104097 -1.5080067 -1.5078989 -1.5048937 -1.5048297 -1.5044557 -1.5043942 -1.5022030 -1.5019585 -1.5010295 -1.5009850 -1.4992308 -1.4991672 -1.4985414 -1.4984193 -1.4969625 -1.4968909 -0.0634846 -0.0586446 0.0388916 0.0456817 0.2045405 0.2275994 0.2576023 0.2675590 0.4200164 0.4256190 0.4490378 0.4666117 0.4669016 0.4729760 0.4991533 0.4999272 0.5604716 0.5630669 0.6604148 0.6653436 0.7236859 0.7449171 0.7673384 0.7920245 0.8639773 0.8761544 0.9512820 1.0045702 1.0294249 1.0396281 1.0841612 1.1160796 1.1508165 1.1626812 1.2713247 1.3077748 1.4300684 1.4652986 1.4986560 1.5286109 1.5874058 1.6070470 1.6599680 1.6717943 1.7158800 1.7273621 1.9354723 1.9595421 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.00000 2669 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140946 -6.5140831 -6.5140689 -6.5140640 -6.5120042 -6.5120010 -6.5116778 -6.5116677 -6.5045796 -6.5045706 -6.5045417 -6.5045156 -5.7619328 -5.7619319 -3.3037148 -3.3037122 -3.2772416 -3.2772404 -3.2565344 -3.2565321 -1.5162237 -1.5161083 -1.5103275 -1.5102870 -1.5085933 -1.5083689 -1.5054456 -1.5052435 -1.5035726 -1.5032179 -1.5030046 -1.5025612 -1.5016784 -1.5016436 -1.5014421 -1.5013832 -1.4990977 -1.4989588 -1.4970798 -1.4968281 -0.2501326 -0.2051470 -0.1478700 -0.1125771 0.2571018 0.3062079 0.3626662 0.4374337 0.4614179 0.4696591 0.4921580 0.4948143 0.5127658 0.5162505 0.5173001 0.5275746 0.5380530 0.5498848 0.7042375 0.7133505 0.8313871 0.8529206 0.8696034 0.9142229 0.9432315 0.9832126 1.0032345 1.1059418 1.1546463 1.1684874 1.2415901 1.2884485 1.3193919 1.3516453 1.4495605 1.4689908 1.4705450 1.4934210 1.5367602 1.5817612 1.6030898 1.6050997 1.6500384 1.6771687 1.6862094 1.7131735 1.7546533 1.7692423 1.7743173 1.7994447 1.8234655 1.8396543 1.8849581 1.9246998 1.9291892 1.9473556 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) : 0.1 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 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4607.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.02222 2670 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140931 -6.5140827 -6.5140698 -6.5140609 -6.5120020 -6.5119992 -6.5116753 -6.5116668 -6.5045769 -6.5045687 -6.5045400 -6.5045140 -5.7619324 -5.7619315 -3.3037198 -3.3037176 -3.2772405 -3.2772396 -3.2565328 -3.2565312 -1.5161711 -1.5160616 -1.5102926 -1.5102296 -1.5085897 -1.5083424 -1.5054278 -1.5052449 -1.5035225 -1.5032011 -1.5029799 -1.5025465 -1.5016758 -1.5016361 -1.5014405 -1.5013674 -1.4990690 -1.4989300 -1.4970739 -1.4968175 -0.2496256 -0.2046755 -0.1473456 -0.1120921 0.2575437 0.3066127 0.3628376 0.4374413 0.4611218 0.4688589 0.4927396 0.4951686 0.5118358 0.5145416 0.5191483 0.5287977 0.5380306 0.5498639 0.7043534 0.7135402 0.8303081 0.8486295 0.8695371 0.9086778 0.9363392 0.9765003 1.0043148 1.1072555 1.1622450 1.1767518 1.2420676 1.2896461 1.3238575 1.3544574 1.4437519 1.4609516 1.4707712 1.4876626 1.5392711 1.5734286 1.5913083 1.6199358 1.6423036 1.6790643 1.6973372 1.7111440 1.7507063 1.7644107 1.7859198 1.8021176 1.8252704 1.8440022 1.8888620 1.9216525 1.9219725 1.9542028 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.04444 2671 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140953 -6.5140843 -6.5140721 -6.5140644 -6.5120016 -6.5119990 -6.5116757 -6.5116670 -6.5045774 -6.5045690 -6.5045407 -6.5045137 -5.7619315 -5.7619305 -3.3037385 -3.3037345 -3.2772389 -3.2772381 -3.2565321 -3.2565297 -1.5160711 -1.5159659 -1.5101447 -1.5101091 -1.5086126 -1.5084039 -1.5054590 -1.5052903 -1.5035058 -1.5031842 -1.5029583 -1.5025241 -1.5017479 -1.5017187 -1.5014778 -1.5014244 -1.4990669 -1.4989265 -1.4970781 -1.4968168 -0.2481056 -0.2032623 -0.1457741 -0.1106385 0.2588623 0.3078186 0.3633282 0.4374149 0.4601149 0.4669729 0.4938872 0.4964031 0.5097556 0.5124710 0.5215717 0.5315626 0.5380551 0.5497743 0.7046860 0.7140936 0.8233717 0.8407684 0.8687023 0.8939020 0.9186065 0.9588820 1.0067512 1.1104054 1.1826851 1.1986508 1.2434152 1.2911140 1.3366084 1.3620805 1.4272833 1.4494711 1.4623679 1.4813804 1.5265548 1.5698767 1.5848946 1.5987989 1.6570647 1.6826274 1.7090970 1.7126318 1.7450514 1.7698313 1.7945091 1.8095079 1.8273158 1.8610919 1.8972612 1.9123051 1.9166104 1.9661826 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.06667 2672 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140960 -6.5140887 -6.5140712 -6.5140706 -6.5120013 -6.5119983 -6.5116759 -6.5116683 -6.5045787 -6.5045692 -6.5045409 -6.5045165 -5.7619299 -5.7619289 -3.3037669 -3.3037642 -3.2772364 -3.2772354 -3.2565300 -3.2565282 -1.5159049 -1.5157596 -1.5099007 -1.5098855 -1.5086670 -1.5084604 -1.5054772 -1.5053561 -1.5034620 -1.5031584 -1.5029232 -1.5024927 -1.5018994 -1.5018403 -1.5015531 -1.5014878 -1.4990973 -1.4989183 -1.4970775 -1.4968181 -0.2455751 -0.2009115 -0.1431575 -0.1082201 0.2610422 0.3098070 0.3640786 0.4372243 0.4581053 0.4651169 0.4947758 0.4984751 0.5074572 0.5107461 0.5239613 0.5339729 0.5388930 0.5495329 0.7052057 0.7149874 0.8052681 0.8371879 0.8619495 0.8771434 0.8964451 0.9346763 1.0095745 1.1140068 1.2110989 1.2283798 1.2453871 1.2892363 1.3537044 1.3702052 1.4108498 1.4340760 1.4514859 1.4801628 1.5081891 1.5584759 1.5697456 1.5756200 1.6752167 1.6836511 1.7053259 1.7238116 1.7527419 1.7791631 1.8013677 1.8211211 1.8306738 1.8742696 1.9000151 1.9128396 1.9313170 1.9774302 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) : 0.1 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 15 716 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) : 0.1 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.08889 2673 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140923 -6.5140777 -6.5140747 -6.5120016 -6.5119949 -6.5116693 -6.5116675 -6.5045730 -6.5045661 -6.5045386 -6.5045159 -5.7619276 -5.7619267 -3.3038066 -3.3038044 -3.2772323 -3.2772314 -3.2565265 -3.2565248 -1.5156550 -1.5155199 -1.5096054 -1.5095948 -1.5087557 -1.5085673 -1.5055700 -1.5054269 -1.5034014 -1.5030861 -1.5028445 -1.5024509 -1.5019639 -1.5019264 -1.5016265 -1.5015613 -1.4990902 -1.4988960 -1.4970390 -1.4967570 -0.2420387 -0.1976293 -0.1395002 -0.1048430 0.2640553 0.3125450 0.3649835 0.4366165 0.4551700 0.4640116 0.4951047 0.5002477 0.5059296 0.5097212 0.5260515 0.5340376 0.5417099 0.5490260 0.7058492 0.7161549 0.7816500 0.8312887 0.8428318 0.8628477 0.8823529 0.9075154 1.0123552 1.1170779 1.2406351 1.2471161 1.2599521 1.2844573 1.3605458 1.3749461 1.3979966 1.4253123 1.4499315 1.4781736 1.4994780 1.5358748 1.5444339 1.5590851 1.6652945 1.6889838 1.7126459 1.7288739 1.7714771 1.7956725 1.8056206 1.8269923 1.8431817 1.8671605 1.9105199 1.9398559 1.9550126 1.9879852 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) : 0.1 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 15 712 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 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.11111 2674 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140974 -6.5140838 -6.5140788 -6.5119993 -6.5119892 -6.5116676 -6.5116663 -6.5045702 -6.5045611 -6.5045356 -6.5045152 -5.7619246 -5.7619238 -3.3038552 -3.3038539 -3.2772268 -3.2772261 -3.2565208 -3.2565204 -1.5153396 -1.5152494 -1.5092550 -1.5092353 -1.5088459 -1.5086615 -1.5056596 -1.5054939 -1.5033207 -1.5030136 -1.5027445 -1.5023861 -1.5020445 -1.5019732 -1.5017023 -1.5016601 -1.4990541 -1.4988550 -1.4969902 -1.4967569 -0.2375038 -0.1934258 -0.1348084 -0.1005173 0.2678585 0.3159802 0.3658837 0.4351944 0.4520705 0.4636426 0.4944366 0.4999319 0.5068677 0.5096456 0.5274806 0.5323671 0.5450934 0.5481685 0.7065070 0.7173912 0.7569733 0.8091438 0.8254621 0.8489653 0.8750068 0.8857473 1.0149503 1.1190556 1.2427131 1.2542592 1.2832036 1.2968593 1.3491412 1.3733453 1.3894037 1.4286558 1.4624333 1.4726157 1.5001197 1.5157143 1.5261361 1.5430712 1.6436581 1.6706087 1.7291979 1.7483001 1.7790716 1.8027767 1.8219859 1.8361311 1.8394420 1.8850145 1.9286474 1.9696266 1.9734167 1.9899769 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.13333 2675 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5141022 -6.5140858 -6.5140852 -6.5119975 -6.5119900 -6.5116673 -6.5116655 -6.5045691 -6.5045586 -6.5045359 -6.5045140 -5.7619213 -5.7619205 -3.3039131 -3.3039127 -3.2772214 -3.2772206 -3.2565157 -3.2565156 -1.5150125 -1.5148972 -1.5090611 -1.5088585 -1.5087433 -1.5087069 -1.5057633 -1.5056013 -1.5032408 -1.5030004 -1.5026608 -1.5023557 -1.5020947 -1.5020269 -1.5018315 -1.5017872 -1.4990277 -1.4988341 -1.4969922 -1.4967614 -0.2319801 -0.1883150 -0.1290911 -0.0952581 0.2723842 0.3200342 0.3665623 0.4324984 0.4496001 0.4638440 0.4924478 0.4983372 0.5091638 0.5105566 0.5274349 0.5297899 0.5463887 0.5483117 0.7069622 0.7177624 0.7343529 0.7825997 0.8015929 0.8375542 0.8582176 0.8847643 1.0172509 1.1195006 1.2247890 1.2550218 1.2884651 1.3200478 1.3317176 1.3776204 1.3866839 1.4352608 1.4570166 1.4698711 1.4949103 1.5129359 1.5307454 1.5444416 1.6178520 1.6483596 1.7303103 1.7711828 1.7816777 1.8012626 1.8263035 1.8372949 1.8740358 1.9093063 1.9486740 1.9594093 1.9866574 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) : 0.1 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 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.15556 2676 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5141113 -6.5140972 -6.5140958 -6.5119962 -6.5119896 -6.5116675 -6.5116643 -6.5045686 -6.5045560 -6.5045348 -6.5045133 -5.7619175 -5.7619168 -3.3039801 -3.3039796 -3.2772152 -3.2772142 -3.2565102 -3.2565099 -1.5146714 -1.5145792 -1.5092192 -1.5090053 -1.5083297 -1.5083013 -1.5059103 -1.5057241 -1.5031787 -1.5030082 -1.5025968 -1.5024070 -1.5021537 -1.5020780 -1.5019629 -1.5018806 -1.4989989 -1.4987983 -1.4969873 -1.4967681 -0.2254807 -0.1823157 -0.1223603 -0.0890830 0.2775373 0.3245920 0.3667331 0.4283349 0.4481396 0.4644691 0.4893073 0.4965027 0.5099400 0.5126622 0.5241210 0.5281391 0.5447601 0.5496098 0.7067084 0.7094742 0.7227244 0.7577225 0.7781580 0.8140118 0.8558751 0.8870991 1.0190578 1.1178580 1.2011016 1.2494740 1.2806677 1.2999643 1.3455451 1.3722698 1.3981876 1.4329073 1.4471331 1.4650367 1.5025729 1.5087275 1.5564609 1.5722528 1.5925398 1.6241492 1.7266248 1.7608748 1.7913282 1.8091121 1.8271890 1.8560268 1.9107171 1.9145490 1.9531643 1.9739185 1.9869981 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)) : 0.030 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= 0.37500 0.36364 0.17778 2677 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141274 -6.5141234 -6.5141106 -6.5141042 -6.5119950 -6.5119891 -6.5116668 -6.5116640 -6.5045671 -6.5045537 -6.5045332 -6.5045132 -5.7619134 -5.7619126 -3.3040543 -3.3040530 -3.2772081 -3.2772073 -3.2565042 -3.2565037 -1.5143023 -1.5142068 -1.5094444 -1.5092651 -1.5078759 -1.5077878 -1.5060718 -1.5058839 -1.5031844 -1.5030064 -1.5026321 -1.5025071 -1.5022162 -1.5021082 -1.5019966 -1.5018853 -1.4989559 -1.4987771 -1.4969663 -1.4967798 -0.2180228 -0.1754526 -0.1146318 -0.0820182 0.2831689 0.3294856 0.3660594 0.4228369 0.4476239 0.4652835 0.4851104 0.4945057 0.5064221 0.5144309 0.5207902 0.5268821 0.5427234 0.5489991 0.6940279 0.7052599 0.7195508 0.7363793 0.7603448 0.7898541 0.8580257 0.8901492 1.0199758 1.1133484 1.1771212 1.2329686 1.2626890 1.2892457 1.3456589 1.3581157 1.3974642 1.4060771 1.4655235 1.4868105 1.5078593 1.5130872 1.5652291 1.5909611 1.6056620 1.6083651 1.7156610 1.7556526 1.7938971 1.8106798 1.8291194 1.8777931 1.9025256 1.9480696 1.9570304 1.9819203 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) : 0.1 Time for vector2 (hns) : 0.1 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 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.20000 2678 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141385 -6.5141317 -6.5141179 -6.5141122 -6.5119913 -6.5119890 -6.5116694 -6.5116666 -6.5045672 -6.5045544 -6.5045313 -6.5045140 -5.7619090 -5.7619082 -3.3041330 -3.3041317 -3.2772011 -3.2772008 -3.2564981 -3.2564977 -1.5139258 -1.5138415 -1.5096174 -1.5094332 -1.5073332 -1.5072545 -1.5062159 -1.5060361 -1.5032551 -1.5030478 -1.5027513 -1.5025962 -1.5023715 -1.5021323 -1.5019434 -1.5017720 -1.4989493 -1.4987647 -1.4969737 -1.4967631 -0.2096292 -0.1677590 -0.1059263 -0.0740976 0.2890449 0.3344473 0.3641759 0.4161420 0.4478123 0.4658700 0.4793827 0.4918157 0.4984915 0.5123595 0.5199620 0.5273635 0.5403772 0.5461379 0.6820511 0.7012543 0.7107339 0.7217945 0.7515416 0.7702961 0.8613868 0.8934799 1.0193511 1.1050932 1.1554939 1.2108060 1.2361277 1.2923772 1.3310661 1.3385686 1.3776223 1.3912196 1.4843723 1.5014095 1.5219645 1.5334419 1.5527137 1.5767786 1.6347838 1.6413338 1.7116328 1.7562174 1.7933807 1.8069856 1.8301610 1.8667414 1.9167749 1.9572192 1.9732245 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) : 0.0 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 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 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.36364 0.22222 2679 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141485 -6.5141359 -6.5141266 -6.5141235 -6.5119880 -6.5119848 -6.5116673 -6.5116662 -6.5045664 -6.5045504 -6.5045291 -6.5045118 -5.7619043 -5.7619036 -3.3042150 -3.3042139 -3.2771933 -3.2771926 -3.2564911 -3.2564906 -1.5134848 -1.5134391 -1.5097958 -1.5096057 -1.5068997 -1.5068091 -1.5062200 -1.5060879 -1.5033665 -1.5031430 -1.5028680 -1.5026874 -1.5024371 -1.5021903 -1.5017373 -1.5015766 -1.4989129 -1.4987288 -1.4969582 -1.4967330 -0.2003288 -0.1592774 -0.0962715 -0.0653670 0.2947782 0.3390000 0.3608062 0.4082004 0.4483671 0.4648562 0.4715679 0.4853879 0.4934655 0.5056789 0.5196193 0.5288752 0.5380783 0.5421859 0.6736691 0.6956258 0.6965873 0.7143499 0.7479514 0.7598756 0.8652729 0.8967636 1.0163198 1.0927376 1.1381319 1.1864465 1.2108159 1.2974557 1.3071828 1.3192383 1.3495334 1.3880005 1.4825406 1.4966614 1.5331157 1.5576647 1.5686229 1.5720819 1.6446295 1.6853934 1.7315947 1.7569886 1.7889570 1.8053945 1.8261492 1.8544365 1.9206059 1.9591669 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.24444 2680 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141550 -6.5141463 -6.5141383 -6.5141308 -6.5119862 -6.5119807 -6.5116687 -6.5116648 -6.5045656 -6.5045484 -6.5045291 -6.5045095 -5.7618995 -5.7618989 -3.3042997 -3.3042982 -3.2771855 -3.2771846 -3.2564845 -3.2564835 -1.5131448 -1.5130348 -1.5099932 -1.5097837 -1.5067943 -1.5066068 -1.5059089 -1.5058284 -1.5035126 -1.5032634 -1.5030272 -1.5028132 -1.5024639 -1.5021853 -1.5015162 -1.5013611 -1.4988641 -1.4986805 -1.4969668 -1.4967285 -0.1901609 -0.1500657 -0.0857045 -0.0558882 0.2996800 0.3420341 0.3561910 0.3989107 0.4485281 0.4557657 0.4673350 0.4777194 0.4916259 0.4974483 0.5163120 0.5272603 0.5372346 0.5410632 0.6677955 0.6841190 0.6905624 0.7094806 0.7442114 0.7605145 0.8692937 0.8995809 1.0101607 1.0772694 1.1260697 1.1604895 1.1885582 1.2770760 1.2982057 1.3057179 1.3260621 1.3848020 1.4681005 1.4874175 1.5349966 1.5585296 1.5721864 1.6134154 1.6655314 1.7192496 1.7540796 1.7636391 1.7911517 1.8079959 1.8165899 1.8518371 1.9217935 1.9537203 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) : 0.1 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 92 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= 0.37500 0.36364 0.26667 2681 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141656 -6.5141567 -6.5141453 -6.5141438 -6.5119868 -6.5119804 -6.5116681 -6.5116645 -6.5045667 -6.5045468 -6.5045277 -6.5045090 -5.7618945 -5.7618942 -3.3043841 -3.3043834 -3.2771777 -3.2771764 -3.2564775 -3.2564765 -1.5127792 -1.5126636 -1.5102076 -1.5100362 -1.5068991 -1.5066635 -1.5053843 -1.5053072 -1.5036703 -1.5033990 -1.5032204 -1.5030631 -1.5024340 -1.5021826 -1.5012654 -1.5011368 -1.4988328 -1.4986456 -1.4969644 -1.4967811 -0.1791763 -0.1401990 -0.0742735 -0.0457438 0.3024991 0.3404587 0.3524948 0.3885620 0.4410855 0.4481205 0.4650031 0.4716416 0.4869952 0.4930096 0.5099927 0.5215378 0.5386000 0.5439198 0.6633011 0.6747832 0.6872435 0.7080904 0.7425502 0.7659371 0.8730291 0.9013548 1.0010202 1.0607300 1.1191255 1.1341636 1.1682936 1.2477023 1.2806383 1.2915873 1.3239487 1.3786628 1.4490664 1.4797001 1.5398738 1.5544918 1.5644838 1.6582235 1.7016465 1.7153117 1.7706335 1.7781166 1.7984166 1.8131118 1.8306453 1.8591432 1.9252460 1.9449654 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)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.28889 2682 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141757 -6.5141687 -6.5141551 -6.5141514 -6.5119866 -6.5119819 -6.5116685 -6.5116636 -6.5045660 -6.5045466 -6.5045255 -6.5045061 -5.7618898 -5.7618895 -3.3044676 -3.3044670 -3.2771700 -3.2771686 -3.2564704 -3.2564696 -1.5124411 -1.5123212 -1.5104399 -1.5102624 -1.5070558 -1.5068520 -1.5048399 -1.5047578 -1.5037954 -1.5035345 -1.5034043 -1.5032333 -1.5023949 -1.5021471 -1.5010058 -1.5008950 -1.4987993 -1.4986218 -1.4969636 -1.4967952 -0.1674419 -0.1297782 -0.0620458 -0.0350474 0.3012037 0.3325600 0.3504691 0.3783712 0.4268250 0.4449770 0.4616999 0.4674980 0.4802823 0.4925503 0.5035020 0.5146521 0.5412371 0.5481026 0.6597541 0.6683412 0.6863909 0.7104885 0.7426868 0.7733660 0.8758712 0.9013754 0.9902133 1.0452146 1.1073856 1.1175644 1.1489751 1.2184660 1.2563450 1.2774678 1.3314629 1.3700035 1.4282616 1.4773839 1.5340473 1.5469286 1.5708743 1.6815067 1.7075148 1.7431857 1.7674380 1.7810738 1.8137980 1.8286972 1.8542154 1.8902526 1.9310390 1.9356361 1.9997691 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)) : 0.080 4398.698 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 = 0.3 K= 0.37500 0.36364 0.31111 2683 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141820 -6.5141770 -6.5141616 -6.5141571 -6.5119868 -6.5119827 -6.5116687 -6.5116630 -6.5045644 -6.5045456 -6.5045246 -6.5045039 -5.7618853 -5.7618849 -3.3045483 -3.3045473 -3.2771622 -3.2771614 -3.2564634 -3.2564629 -1.5121534 -1.5119889 -1.5106216 -1.5104571 -1.5071614 -1.5070199 -1.5044430 -1.5043189 -1.5038576 -1.5035727 -1.5034992 -1.5033224 -1.5023439 -1.5021204 -1.5007328 -1.5006297 -1.4987394 -1.4985842 -1.4970034 -1.4968375 -0.1550465 -0.1189382 -0.0491118 -0.0239543 0.2938661 0.3213760 0.3458807 0.3697172 0.4136331 0.4420200 0.4576931 0.4625666 0.4770932 0.4915518 0.4993460 0.5082727 0.5444416 0.5525008 0.6573197 0.6643282 0.6879661 0.7156637 0.7436696 0.7820699 0.8768842 0.8990596 0.9795554 1.0325053 1.0837889 1.1152760 1.1324507 1.1901060 1.2307097 1.2649068 1.3380832 1.3621609 1.4090592 1.4763235 1.5165743 1.5548589 1.5790299 1.6624294 1.7120852 1.7675550 1.7820159 1.7915927 1.8208631 1.8364749 1.8942296 1.9206895 1.9343637 1.9436672 1.9974589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.33333 2684 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141896 -6.5141864 -6.5141659 -6.5141643 -6.5119826 -6.5119805 -6.5116693 -6.5116585 -6.5045621 -6.5045425 -6.5045248 -6.5044967 -5.7618809 -5.7618806 -3.3046241 -3.3046237 -3.2771551 -3.2771535 -3.2564562 -3.2564557 -1.5118989 -1.5116996 -1.5107348 -1.5105951 -1.5073126 -1.5071775 -1.5043732 -1.5042015 -1.5038376 -1.5037196 -1.5032227 -1.5031655 -1.5022612 -1.5020644 -1.5004394 -1.5003075 -1.4986508 -1.4985323 -1.4969985 -1.4968513 -0.1421124 -0.1078611 -0.0355993 -0.0126765 0.2809927 0.3079189 0.3368341 0.3609099 0.4047649 0.4412634 0.4535689 0.4559073 0.4772886 0.4889981 0.4979984 0.5035786 0.5478863 0.5567219 0.6560791 0.6622187 0.6914300 0.7225325 0.7450088 0.7916439 0.8747224 0.8946442 0.9704752 1.0236760 1.0624737 1.1039416 1.1279732 1.1631217 1.2061132 1.2511106 1.3380506 1.3591404 1.3960471 1.4667672 1.5121986 1.5632272 1.5862125 1.6411030 1.6956424 1.7704298 1.7888782 1.8208639 1.8259799 1.8625341 1.9139702 1.9320103 1.9555006 1.9696958 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) : 0.1 Time for vector2 (hns) : 0.1 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)) : 0.070 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 = 0.3 K= 0.37500 0.36364 0.35556 2685 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142020 -6.5142001 -6.5141748 -6.5141733 -6.5119818 -6.5119797 -6.5116711 -6.5116610 -6.5045618 -6.5045426 -6.5045223 -6.5044951 -5.7618770 -5.7618766 -3.3046954 -3.3046945 -3.2771487 -3.2771471 -3.2564503 -3.2564498 -1.5117633 -1.5115286 -1.5108355 -1.5106976 -1.5074995 -1.5074040 -1.5044578 -1.5043499 -1.5039495 -1.5038543 -1.5028352 -1.5028291 -1.5021775 -1.5020056 -1.5002044 -1.5000501 -1.4986431 -1.4985481 -1.4969890 -1.4968421 -0.1288040 -0.0967951 -0.0216907 -0.0015048 0.2651533 0.2926579 0.3238225 0.3485113 0.4027382 0.4430105 0.4492912 0.4500233 0.4780651 0.4863204 0.4969754 0.5016410 0.5513743 0.5605416 0.6558424 0.6614598 0.6963381 0.7300162 0.7467422 0.8016056 0.8681614 0.8894531 0.9634581 1.0184397 1.0447323 1.0873789 1.1307340 1.1383433 1.1835269 1.2352608 1.3292294 1.3597420 1.3933514 1.4501922 1.5198780 1.5708201 1.5865661 1.6278831 1.6756685 1.7624704 1.7828960 1.8140500 1.8681904 1.8900360 1.9184450 1.9486171 1.9819052 1.9832999 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) : 0.1 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 15 700 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)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.37778 2686 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142076 -6.5142045 -6.5141789 -6.5141767 -6.5119805 -6.5119762 -6.5116677 -6.5116598 -6.5045604 -6.5045418 -6.5045188 -6.5044903 -5.7618733 -5.7618730 -3.3047577 -3.3047573 -3.2771427 -3.2771409 -3.2564450 -3.2564440 -1.5117005 -1.5114253 -1.5108149 -1.5106515 -1.5076133 -1.5075227 -1.5045573 -1.5044502 -1.5040822 -1.5039973 -1.5024946 -1.5024205 -1.5019862 -1.5018861 -1.4999392 -1.4997753 -1.4985898 -1.4985049 -1.4969516 -1.4968294 -0.1153457 -0.0860748 -0.0076495 0.0091745 0.2487409 0.2766431 0.3082690 0.3329137 0.4057462 0.4433203 0.4468417 0.4475791 0.4777923 0.4843316 0.4961033 0.5016371 0.5547667 0.5638172 0.6563165 0.6616077 0.7024242 0.7363278 0.7500159 0.8109796 0.8581760 0.8843556 0.9580120 1.0149711 1.0316128 1.0723361 1.1147735 1.1354633 1.1640462 1.2179544 1.3159414 1.3614075 1.3963337 1.4368022 1.5323771 1.5684904 1.5813267 1.6298902 1.6574721 1.7483007 1.7729004 1.8051222 1.8958340 1.9081507 1.9376007 1.9621945 1.9988946 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) : 0.0 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 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3252.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.40000 2687 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142153 -6.5142094 -6.5141845 -6.5141829 -6.5119805 -6.5119742 -6.5116668 -6.5116587 -6.5045605 -6.5045416 -6.5045202 -6.5044875 -5.7618703 -5.7618700 -3.3048129 -3.3048119 -3.2771375 -3.2771359 -3.2564402 -3.2564400 -1.5116705 -1.5114526 -1.5107281 -1.5105990 -1.5077053 -1.5076259 -1.5046547 -1.5046034 -1.5042206 -1.5041454 -1.5023461 -1.5021841 -1.5017424 -1.5016761 -1.4997080 -1.4995345 -1.4985500 -1.4984540 -1.4970018 -1.4968357 -0.1020510 -0.0761525 0.0061299 0.0188788 0.2334554 0.2609970 0.2919775 0.3160804 0.4107758 0.4387345 0.4463217 0.4516000 0.4762796 0.4827779 0.4963183 0.5019347 0.5579086 0.5664593 0.6571771 0.6622416 0.7094837 0.7395076 0.7564102 0.8167050 0.8492840 0.8792029 0.9532946 1.0109394 1.0231167 1.0609417 1.0955719 1.1365777 1.1500839 1.2003884 1.3026656 1.3613413 1.3968534 1.4354647 1.5455524 1.5500513 1.5825371 1.6394831 1.6452360 1.7305522 1.7601114 1.7940182 1.9005881 1.9376729 1.9517685 1.9781953 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.42222 2688 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142224 -6.5142202 -6.5141907 -6.5141887 -6.5119814 -6.5119739 -6.5116687 -6.5116597 -6.5045608 -6.5045424 -6.5045203 -6.5044871 -5.7618677 -5.7618675 -3.3048580 -3.3048575 -3.2771334 -3.2771319 -3.2564366 -3.2564361 -1.5117035 -1.5115322 -1.5106396 -1.5105367 -1.5078214 -1.5077891 -1.5047528 -1.5047104 -1.5043295 -1.5042875 -1.5022873 -1.5020809 -1.5014979 -1.5014491 -1.4995391 -1.4993784 -1.4985370 -1.4984320 -1.4970023 -1.4968823 -0.0893481 -0.0676161 0.0190517 0.0270875 0.2205244 0.2466978 0.2768123 0.2994379 0.4158148 0.4349427 0.4470568 0.4565535 0.4741437 0.4812503 0.4972382 0.5020181 0.5606474 0.5684478 0.6581570 0.6630652 0.7172014 0.7407503 0.7646128 0.8125891 0.8488587 0.8738641 0.9490668 1.0059572 1.0169427 1.0527929 1.0822772 1.1308052 1.1451467 1.1839946 1.2923946 1.3539265 1.3997560 1.4451078 1.5272630 1.5578850 1.5810623 1.6419424 1.6517825 1.7110267 1.7462309 1.7808275 1.9069778 1.9560894 1.9656004 1.9934510 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) : 0.1 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 15 702 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) : 0.1 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 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 1096.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.44444 2689 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142296 -6.5142267 -6.5141937 -6.5141922 -6.5119815 -6.5119735 -6.5116709 -6.5116602 -6.5045613 -6.5045441 -6.5045188 -6.5044862 -5.7618657 -5.7618655 -3.3048927 -3.3048922 -3.2771301 -3.2771292 -3.2564338 -3.2564334 -1.5117345 -1.5116032 -1.5105810 -1.5104740 -1.5079132 -1.5078648 -1.5048571 -1.5047926 -1.5043975 -1.5043673 -1.5022672 -1.5020350 -1.5012727 -1.5012398 -1.4993913 -1.4992649 -1.4985330 -1.4984249 -1.4969923 -1.4968973 -0.0778124 -0.0611798 0.0300883 0.0335378 0.2107747 0.2345872 0.2646118 0.2841377 0.4197892 0.4319045 0.4495873 0.4612020 0.4717244 0.4796876 0.4982929 0.5017858 0.5628285 0.5698265 0.6590571 0.6638523 0.7246783 0.7424772 0.7723916 0.8011290 0.8548850 0.8686857 0.9456759 1.0003287 1.0125610 1.0437710 1.0785278 1.1238562 1.1425090 1.1702196 1.2868389 1.3408057 1.4089810 1.4589033 1.5065644 1.5527294 1.5901336 1.6473339 1.6630632 1.6911092 1.7329788 1.7664367 1.9152329 1.9638004 1.9823023 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) : 0.1 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 15 705 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 89 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.46667 2690 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142328 -6.5142304 -6.5141973 -6.5141963 -6.5119844 -6.5119766 -6.5116712 -6.5116607 -6.5045629 -6.5045449 -6.5045192 -6.5044867 -5.7618645 -5.7618643 -3.3049164 -3.3049161 -3.2771283 -3.2771274 -3.2564321 -3.2564318 -1.5118103 -1.5116783 -1.5105382 -1.5104342 -1.5079664 -1.5079293 -1.5049036 -1.5048628 -1.5044571 -1.5044243 -1.5022626 -1.5020342 -1.5011196 -1.5010955 -1.4992998 -1.4991882 -1.4985213 -1.4984224 -1.4970317 -1.4969229 -0.0681750 -0.0575977 0.0363813 0.0398018 0.2045351 0.2255033 0.2570173 0.2714104 0.4225225 0.4295076 0.4531863 0.4649191 0.4692789 0.4781574 0.4992133 0.5012974 0.5643273 0.5706789 0.6597328 0.6644496 0.7297867 0.7473371 0.7765692 0.7901369 0.8597128 0.8657404 0.9433725 0.9945986 1.0116957 1.0331793 1.0829553 1.1167565 1.1409342 1.1594633 1.2862867 1.3273494 1.4214294 1.4716447 1.4899829 1.5378722 1.6073433 1.6560278 1.6656864 1.6772611 1.7229781 1.7523786 1.9239855 1.9654893 1.9960726 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) : 0.1 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 15 704 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.355 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.36364 0.48889 2691 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142353 -6.5142327 -6.5141981 -6.5141964 -6.5119794 -6.5119762 -6.5116718 -6.5116605 -6.5045621 -6.5045448 -6.5045142 -6.5044869 -5.7618637 -5.7618637 -3.3049282 -3.3049280 -3.2771269 -3.2771262 -3.2564310 -3.2564305 -1.5118274 -1.5116665 -1.5104961 -1.5104224 -1.5080161 -1.5079520 -1.5049331 -1.5048823 -1.5044752 -1.5044225 -1.5022376 -1.5020009 -1.5010294 -1.5010193 -1.4992448 -1.4991468 -1.4985167 -1.4984096 -1.4969897 -1.4969052 -0.0613002 -0.0574158 0.0384674 0.0442941 0.2016140 0.2204785 0.2545617 0.2630745 0.4242381 0.4278228 0.4562895 0.4659338 0.4684630 0.4769871 0.4999829 0.5006778 0.5650856 0.5710858 0.6600943 0.6647667 0.7316556 0.7554485 0.7707489 0.7877537 0.8590053 0.8675879 0.9422097 0.9908539 1.0144956 1.0240163 1.0904214 1.1084737 1.1435451 1.1510298 1.2885890 1.3178683 1.4330716 1.4677388 1.4928512 1.5236547 1.6264951 1.6463921 1.6670305 1.6762403 1.7198070 1.7417254 1.9305870 1.9632621 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) : 0.1 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 15 719 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)) : 0.080 4646.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.00000 2692 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140826 -6.5140687 -6.5140631 -6.5120048 -6.5120004 -6.5116786 -6.5116679 -6.5045788 -6.5045667 -6.5045385 -6.5045189 -5.7619326 -5.7619320 -3.3037137 -3.3037120 -3.2772414 -3.2772406 -3.2565322 -3.2565315 -1.5162600 -1.5161321 -1.5103319 -1.5102903 -1.5085447 -1.5083986 -1.5053993 -1.5052468 -1.5034613 -1.5031181 -1.5030722 -1.5027072 -1.5016272 -1.5015537 -1.5014225 -1.5013909 -1.4990389 -1.4989055 -1.4970705 -1.4969493 -0.2427088 -0.2109345 -0.1466091 -0.1210347 0.2730195 0.3118415 0.3723133 0.4385325 0.4437041 0.4624382 0.4920535 0.4938451 0.5138875 0.5162598 0.5187145 0.5253751 0.5399910 0.5482632 0.6974130 0.7035373 0.8367908 0.8615807 0.8624630 0.9029101 0.9491209 0.9763354 1.0202342 1.0961573 1.1570536 1.1663276 1.2488385 1.2863044 1.3245761 1.3615260 1.4544124 1.4775008 1.4816851 1.4999717 1.5576058 1.5980977 1.6035952 1.6155401 1.6419980 1.6606393 1.6802418 1.6986503 1.7272964 1.7514223 1.7661807 1.7829843 1.8069537 1.8200038 1.8905467 1.9209186 1.9330130 1.9642391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 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 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2951.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.02222 2693 MATRIX SIZE 722 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140923 -6.5140847 -6.5140706 -6.5140633 -6.5120046 -6.5120006 -6.5116808 -6.5116683 -6.5045795 -6.5045685 -6.5045411 -6.5045195 -5.7619323 -5.7619317 -3.3037201 -3.3037182 -3.2772410 -3.2772401 -3.2565327 -3.2565313 -1.5162224 -1.5160866 -1.5103091 -1.5102410 -1.5085685 -1.5083976 -1.5054291 -1.5052809 -1.5034632 -1.5031174 -1.5030780 -1.5027044 -1.5016691 -1.5016388 -1.5014789 -1.5014235 -1.4990482 -1.4989410 -1.4970773 -1.4969509 -0.2422056 -0.2104562 -0.1460901 -0.1205434 0.2734412 0.3122374 0.3724627 0.4383715 0.4437395 0.4618545 0.4924258 0.4940832 0.5128121 0.5147581 0.5203389 0.5266397 0.5400436 0.5482806 0.6975075 0.7036978 0.8360333 0.8567397 0.8624657 0.8974003 0.9423157 0.9696093 1.0212469 1.0974657 1.1648009 1.1746094 1.2496127 1.2884050 1.3287201 1.3640977 1.4491283 1.4744817 1.4776611 1.4929384 1.5556680 1.5863317 1.5950252 1.6224862 1.6377419 1.6663844 1.6880622 1.7016667 1.7296127 1.7498173 1.7690470 1.7883060 1.8115526 1.8228810 1.8919222 1.9146719 1.9327330 1.9713267 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)) : 0.080 4646.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.04444 2694 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140864 -6.5140714 -6.5140655 -6.5120034 -6.5119990 -6.5116745 -6.5116671 -6.5045732 -6.5045673 -6.5045401 -6.5045178 -5.7619313 -5.7619306 -3.3037377 -3.3037356 -3.2772386 -3.2772378 -3.2565305 -3.2565298 -1.5160711 -1.5159704 -1.5101754 -1.5101021 -1.5085798 -1.5084488 -1.5054323 -1.5053181 -1.5034258 -1.5030805 -1.5030231 -1.5026624 -1.5017152 -1.5016817 -1.5015216 -1.5014544 -1.4990194 -1.4989226 -1.4970367 -1.4969044 -0.2406963 -0.2090222 -0.1445338 -0.1190701 0.2747023 0.3134220 0.3728883 0.4377470 0.4439606 0.4602978 0.4932164 0.4949738 0.5106244 0.5125560 0.5228663 0.5293134 0.5402973 0.5483214 0.6977990 0.7041924 0.8306956 0.8469582 0.8613562 0.8830131 0.9246480 0.9519067 1.0236980 1.1006493 1.1855700 1.1965857 1.2516308 1.2925538 1.3406516 1.3717291 1.4333217 1.4640956 1.4704359 1.4802938 1.5388826 1.5731889 1.5827859 1.6001121 1.6548614 1.6757659 1.6979640 1.7098398 1.7378412 1.7528982 1.7745924 1.7977544 1.8158590 1.8416927 1.8979178 1.9081307 1.9267158 1.9848317 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.06667 2695 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140940 -6.5140878 -6.5140679 -6.5140661 -6.5120005 -6.5119978 -6.5116727 -6.5116658 -6.5045716 -6.5045642 -6.5045397 -6.5045166 -5.7619297 -5.7619289 -3.3037664 -3.3037635 -3.2772357 -3.2772351 -3.2565279 -3.2565272 -1.5158670 -1.5157654 -1.5098879 -1.5098645 -1.5086209 -1.5084797 -1.5054259 -1.5053506 -1.5033592 -1.5030456 -1.5029464 -1.5026026 -1.5017783 -1.5017392 -1.5015700 -1.5015026 -1.4989818 -1.4989014 -1.4970299 -1.4969006 -0.2381843 -0.2066365 -0.1419428 -0.1166186 0.2767849 0.3153737 0.3735151 0.4363833 0.4445158 0.4582484 0.4938831 0.4965529 0.5083333 0.5106415 0.5253149 0.5317675 0.5411299 0.5483275 0.6982579 0.7049891 0.8134059 0.8415961 0.8530038 0.8692212 0.9016847 0.9277255 1.0266508 1.1043797 1.2143598 1.2266041 1.2542669 1.2942272 1.3576402 1.3815127 1.4147091 1.4483359 1.4570198 1.4747634 1.5182834 1.5507728 1.5663722 1.5780055 1.6649234 1.6922128 1.6973391 1.7141513 1.7531044 1.7657950 1.7833238 1.8130701 1.8183586 1.8706795 1.9017412 1.9108889 1.9248274 1.9936940 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) : 0.1 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.020 615.187 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.08889 2696 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140924 -6.5140764 -6.5140748 -6.5120020 -6.5119974 -6.5116732 -6.5116679 -6.5045738 -6.5045639 -6.5045392 -6.5045192 -5.7619274 -5.7619268 -3.3038054 -3.3038045 -3.2772320 -3.2772315 -3.2565247 -3.2565246 -1.5156366 -1.5155464 -1.5096139 -1.5095818 -1.5087266 -1.5085967 -1.5055515 -1.5054179 -1.5033321 -1.5030488 -1.5028747 -1.5025651 -1.5019145 -1.5018563 -1.5016658 -1.5016205 -1.4990037 -1.4988825 -1.4970273 -1.4969066 -0.2346747 -0.2033057 -0.1383215 -0.1131949 0.2796547 0.3180573 0.3742114 0.4341297 0.4453055 0.4563214 0.4942509 0.4980717 0.5066946 0.5092943 0.5272922 0.5326874 0.5430718 0.5482104 0.6988276 0.7060487 0.7894606 0.8263530 0.8420354 0.8614314 0.8816242 0.9010905 1.0295640 1.1077283 1.2447331 1.2567330 1.2595286 1.2912722 1.3689417 1.3824556 1.4042954 1.4376698 1.4476261 1.4719665 1.5012366 1.5250793 1.5454315 1.5622285 1.6591991 1.6807881 1.7079089 1.7305994 1.7630131 1.7789131 1.8046750 1.8214606 1.8380878 1.8793718 1.9108274 1.9224118 1.9483134 1.9838426 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 96 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)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.11111 2697 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5140991 -6.5140834 -6.5140764 -6.5119998 -6.5119904 -6.5116718 -6.5116661 -6.5045696 -6.5045594 -6.5045365 -6.5045177 -5.7619245 -5.7619239 -3.3038545 -3.3038539 -3.2772270 -3.2772261 -3.2565202 -3.2565196 -1.5153947 -1.5152844 -1.5092683 -1.5092428 -1.5088191 -1.5086855 -1.5056308 -1.5055191 -1.5032601 -1.5029998 -1.5027700 -1.5025081 -1.5019929 -1.5019251 -1.5017315 -1.5016571 -1.4989711 -1.4988411 -1.4969808 -1.4968636 -0.2301746 -0.1990390 -0.1336759 -0.1088072 0.2832630 0.3214228 0.3747838 0.4309589 0.4459546 0.4552372 0.4940106 0.4983391 0.5068155 0.5088200 0.5283694 0.5317129 0.5457666 0.5478702 0.6994319 0.7072797 0.7640916 0.7999327 0.8295714 0.8489062 0.8707462 0.8809852 1.0322197 1.1101907 1.2554551 1.2611635 1.2872892 1.2973550 1.3567795 1.3783846 1.4046520 1.4245984 1.4614343 1.4659459 1.4890285 1.5110128 1.5272256 1.5540690 1.6419718 1.6608111 1.7086404 1.7603890 1.7701906 1.7845677 1.8197493 1.8383630 1.8584254 1.8792876 1.9319437 1.9537902 1.9635803 1.9795362 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) : 0.1 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 15 709 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 95 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)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.13333 2698 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5141034 -6.5140874 -6.5140859 -6.5119975 -6.5119889 -6.5116700 -6.5116653 -6.5045651 -6.5045568 -6.5045362 -6.5045167 -5.7619212 -5.7619206 -3.3039134 -3.3039123 -3.2772211 -3.2772206 -3.2565153 -3.2565149 -1.5150191 -1.5149511 -1.5090179 -1.5088427 -1.5087698 -1.5087652 -1.5057396 -1.5056325 -1.5031887 -1.5029917 -1.5026466 -1.5024403 -1.5020811 -1.5020045 -1.5018534 -1.5017997 -1.4989455 -1.4988150 -1.4969675 -1.4968091 -0.2246946 -0.1938502 -0.1280151 -0.1034697 0.2875304 0.3253930 0.3749613 0.4268824 0.4461296 0.4555114 0.4927507 0.4972137 0.5086282 0.5094306 0.5277749 0.5293067 0.5471422 0.5481958 0.6999046 0.7084113 0.7399349 0.7732268 0.8059900 0.8313517 0.8607472 0.8793879 1.0344573 1.1113730 1.2414782 1.2592512 1.2971129 1.3197905 1.3347577 1.3858799 1.3951710 1.4248461 1.4427318 1.4633366 1.4980927 1.5197351 1.5276425 1.5533189 1.6188498 1.6378996 1.7105156 1.7645166 1.7878980 1.7922581 1.8172931 1.8446032 1.8910621 1.9013954 1.9413271 1.9605888 1.9928677 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= 0.37500 0.40909 0.15556 2699 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5141134 -6.5140972 -6.5140970 -6.5119967 -6.5119920 -6.5116704 -6.5116664 -6.5045651 -6.5045540 -6.5045382 -6.5045187 -5.7619174 -5.7619169 -3.3039804 -3.3039801 -3.2772149 -3.2772146 -3.2565104 -3.2565096 -1.5146875 -1.5146083 -1.5091951 -1.5090412 -1.5083414 -1.5083152 -1.5058934 -1.5057756 -1.5031392 -1.5030257 -1.5025867 -1.5024488 -1.5021846 -1.5021211 -1.5019884 -1.5019134 -1.4989402 -1.4987996 -1.4969873 -1.4968264 -0.2182486 -0.1877574 -0.1213516 -0.0971997 0.2923419 0.3298569 0.3744089 0.4219178 0.4460923 0.4569529 0.4904014 0.4956055 0.5096360 0.5119150 0.5239678 0.5268147 0.5459491 0.5493517 0.6999372 0.7081863 0.7196254 0.7485842 0.7817418 0.8063986 0.8603801 0.8815734 1.0360096 1.1107578 1.2186875 1.2533634 1.2852116 1.3141925 1.3340965 1.3775807 1.3978172 1.4144741 1.4441158 1.4595433 1.5087847 1.5299532 1.5576754 1.5673672 1.5953068 1.6143097 1.7136501 1.7566094 1.7912234 1.7989931 1.8096190 1.8658539 1.8990143 1.9310700 1.9596501 1.9772734 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)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.17778 2700 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141264 -6.5141240 -6.5141096 -6.5141028 -6.5119950 -6.5119897 -6.5116688 -6.5116672 -6.5045630 -6.5045522 -6.5045354 -6.5045182 -5.7619132 -5.7619128 -3.3040538 -3.3040533 -3.2772075 -3.2772074 -3.2565042 -3.2565033 -1.5143111 -1.5142337 -1.5093964 -1.5092755 -1.5078513 -1.5077660 -1.5060653 -1.5059330 -1.5031483 -1.5030211 -1.5025896 -1.5025139 -1.5022525 -1.5021672 -1.5019991 -1.5019143 -1.4988837 -1.4987673 -1.4969855 -1.4968400 -0.2108545 -0.1807844 -0.1137013 -0.0900190 0.2975268 0.3346576 0.3727403 0.4160720 0.4463711 0.4589622 0.4870842 0.4938988 0.5076971 0.5148572 0.5189892 0.5241216 0.5440529 0.5485373 0.6979931 0.6996003 0.7114231 0.7274608 0.7615590 0.7824185 0.8628434 0.8847492 1.0363949 1.1075716 1.1950328 1.2395088 1.2616324 1.3060494 1.3274804 1.3561840 1.3847000 1.3997767 1.4713872 1.4852379 1.5114453 1.5351561 1.5742801 1.5837464 1.6003116 1.6053136 1.7174162 1.7409323 1.7933207 1.7970642 1.8081183 1.8626020 1.9155091 1.9680448 1.9698955 1.9987175 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) : 0.1 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 15 707 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.20000 2701 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141374 -6.5141301 -6.5141149 -6.5141115 -6.5119894 -6.5119878 -6.5116673 -6.5116656 -6.5045608 -6.5045476 -6.5045334 -6.5045163 -5.7619087 -5.7619083 -3.3041324 -3.3041316 -3.2772000 -3.2771997 -3.2564973 -3.2564967 -1.5138983 -1.5138471 -1.5095543 -1.5094459 -1.5073255 -1.5072567 -1.5061737 -1.5060331 -1.5032053 -1.5030503 -1.5027079 -1.5025813 -1.5023173 -1.5021785 -1.5018968 -1.5017778 -1.4988447 -1.4987339 -1.4969444 -1.4968030 -0.2025370 -0.1729630 -0.1050850 -0.0819597 0.3028040 0.3395582 0.3695540 0.4092901 0.4472165 0.4610119 0.4825322 0.4922340 0.4997046 0.5129190 0.5176873 0.5241848 0.5412651 0.5453758 0.6859931 0.6965782 0.7058620 0.7125222 0.7486980 0.7628991 0.8663662 0.8884157 1.0348401 1.1008429 1.1735232 1.2196892 1.2353636 1.3021580 1.3091753 1.3338188 1.3587560 1.3950632 1.4978142 1.5075122 1.5188672 1.5460007 1.5574531 1.5805982 1.6351933 1.6397790 1.7200422 1.7300075 1.7929107 1.7957080 1.8049368 1.8478539 1.9317340 1.9748265 1.9930216 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 92 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)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.22222 2702 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141482 -6.5141400 -6.5141272 -6.5141249 -6.5119894 -6.5119871 -6.5116679 -6.5116657 -6.5045608 -6.5045453 -6.5045354 -6.5045153 -5.7619041 -5.7619037 -3.3042151 -3.3042143 -3.2771924 -3.2771921 -3.2564906 -3.2564902 -1.5134879 -1.5134620 -1.5097782 -1.5096732 -1.5069079 -1.5068244 -1.5062030 -1.5061223 -1.5033357 -1.5031693 -1.5028718 -1.5027132 -1.5024120 -1.5022346 -1.5017136 -1.5016057 -1.4988227 -1.4987183 -1.4969595 -1.4968041 -0.1933276 -0.1643350 -0.0955319 -0.0730628 0.3077066 0.3441790 0.3645063 0.4014739 0.4485277 0.4625956 0.4754500 0.4887860 0.4909007 0.5050378 0.5189402 0.5265352 0.5378965 0.5406085 0.6767500 0.6918815 0.6937945 0.7068687 0.7427549 0.7511877 0.8704179 0.8922610 1.0303699 1.0898785 1.1562151 1.1959998 1.2114311 1.2816069 1.2963741 1.3166243 1.3357469 1.3930699 1.4846835 1.5151195 1.5268208 1.5702868 1.5765907 1.5833160 1.6522931 1.6818987 1.7239644 1.7378089 1.7827886 1.7982575 1.8043328 1.8377758 1.9281833 1.9713672 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)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.24444 2703 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141544 -6.5141487 -6.5141345 -6.5141325 -6.5119853 -6.5119808 -6.5116652 -6.5116648 -6.5045580 -6.5045417 -6.5045359 -6.5045129 -5.7618993 -5.7618989 -3.3042993 -3.3042984 -3.2771851 -3.2771841 -3.2564835 -3.2564830 -1.5131086 -1.5130466 -1.5099490 -1.5097995 -1.5067753 -1.5066501 -1.5058871 -1.5058379 -1.5034627 -1.5032789 -1.5030160 -1.5029035 -1.5023871 -1.5022096 -1.5014838 -1.5013768 -1.4987541 -1.4986635 -1.4969688 -1.4967905 -0.1832670 -0.1549547 -0.0850786 -0.0633839 0.3114183 0.3477618 0.3575471 0.3926401 0.4497182 0.4623897 0.4651088 0.4792234 0.4895165 0.4970518 0.5167820 0.5262743 0.5359254 0.5381276 0.6698723 0.6811084 0.6892241 0.7039049 0.7386412 0.7499174 0.8746632 0.8959393 1.0222769 1.0750624 1.1442866 1.1694297 1.1913360 1.2529876 1.2815998 1.2951053 1.3295590 1.3899861 1.4646904 1.5031688 1.5320192 1.5864815 1.5916882 1.6155296 1.6673380 1.7109155 1.7343227 1.7537185 1.7887921 1.7991110 1.8053471 1.8341344 1.9237486 1.9585942 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) : 0.1 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 15 706 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)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.26667 2704 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141652 -6.5141580 -6.5141444 -6.5141439 -6.5119848 -6.5119821 -6.5116669 -6.5116609 -6.5045574 -6.5045400 -6.5045358 -6.5045090 -5.7618944 -5.7618942 -3.3043839 -3.3043833 -3.2771774 -3.2771758 -3.2564765 -3.2564760 -1.5127806 -1.5126402 -1.5101677 -1.5100560 -1.5068836 -1.5067108 -1.5053805 -1.5053097 -1.5036374 -1.5034218 -1.5032005 -1.5031067 -1.5023757 -1.5021883 -1.5012386 -1.5011246 -1.4987124 -1.4986337 -1.4969776 -1.4967970 -0.1724101 -0.1448947 -0.0737755 -0.0529972 0.3125172 0.3457677 0.3523008 0.3831992 0.4471476 0.4529202 0.4630716 0.4707324 0.4871607 0.4924551 0.5103800 0.5204349 0.5371653 0.5410062 0.6643861 0.6722363 0.6873034 0.7041223 0.7368693 0.7541683 0.8787074 0.8989408 1.0108782 1.0579817 1.1374469 1.1424310 1.1728428 1.2235111 1.2647503 1.2720089 1.3321916 1.3834863 1.4446872 1.4927172 1.5395567 1.5802300 1.5958922 1.6533022 1.7001554 1.7127851 1.7449503 1.7677810 1.7978713 1.8083545 1.8248639 1.8443227 1.9235229 1.9450556 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7067.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.28889 2705 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141755 -6.5141704 -6.5141579 -6.5141532 -6.5119868 -6.5119821 -6.5116682 -6.5116591 -6.5045581 -6.5045375 -6.5045351 -6.5045083 -5.7618898 -5.7618895 -3.3044678 -3.3044674 -3.2771699 -3.2771679 -3.2564696 -3.2564690 -1.5124440 -1.5123031 -1.5104061 -1.5102767 -1.5070401 -1.5068944 -1.5048950 -1.5047890 -1.5037759 -1.5035607 -1.5033924 -1.5032413 -1.5023703 -1.5021803 -1.5009708 -1.5008735 -1.4986792 -1.4985825 -1.4969895 -1.4968265 -0.1608289 -0.1342512 -0.0616909 -0.0420048 0.3089893 0.3347859 0.3511572 0.3740892 0.4347481 0.4499383 0.4610337 0.4638804 0.4838033 0.4918535 0.5028663 0.5130036 0.5402702 0.5458039 0.6601845 0.6660954 0.6876933 0.7076489 0.7372967 0.7607929 0.8819783 0.9005446 0.9976847 1.0407129 1.1162088 1.1340368 1.1550619 1.1944164 1.2403464 1.2593861 1.3349828 1.3737629 1.4268807 1.4891666 1.5441183 1.5639137 1.6045896 1.6604406 1.7232109 1.7410551 1.7533786 1.7668180 1.8026814 1.8177166 1.8599669 1.8810178 1.9265162 1.9352997 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.31111 2706 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141810 -6.5141771 -6.5141598 -6.5141564 -6.5119853 -6.5119803 -6.5116673 -6.5116580 -6.5045575 -6.5045374 -6.5045324 -6.5045048 -5.7618851 -5.7618849 -3.3045480 -3.3045473 -3.2771622 -3.2771603 -3.2564628 -3.2564623 -1.5121200 -1.5119647 -1.5105419 -1.5104356 -1.5071505 -1.5070508 -1.5044350 -1.5043387 -1.5038178 -1.5036347 -1.5034436 -1.5033229 -1.5023239 -1.5021267 -1.5007094 -1.5005871 -1.4986407 -1.4985547 -1.4969608 -1.4968576 -0.1486183 -0.1231531 -0.0489165 -0.0305441 0.2995383 0.3211289 0.3466619 0.3656055 0.4233303 0.4470092 0.4577295 0.4589293 0.4820714 0.4915759 0.4973660 0.5062413 0.5441445 0.5510178 0.6574603 0.6623483 0.6901178 0.7137054 0.7389578 0.7689062 0.8836123 0.8998563 0.9847048 1.0252860 1.0918616 1.1271226 1.1428016 1.1663717 1.2158289 1.2496723 1.3350351 1.3623604 1.4148633 1.4898814 1.5325865 1.5637115 1.6114827 1.6458836 1.7264699 1.7498076 1.7851380 1.7863757 1.8024586 1.8287824 1.9010968 1.9205874 1.9289784 1.9414264 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) : 0.1 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 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 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.33333 2707 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141894 -6.5141871 -6.5141660 -6.5141652 -6.5119848 -6.5119809 -6.5116672 -6.5116579 -6.5045569 -6.5045378 -6.5045297 -6.5045037 -5.7618808 -5.7618806 -3.3046242 -3.3046239 -3.2771551 -3.2771533 -3.2564567 -3.2564559 -1.5118672 -1.5117155 -1.5106911 -1.5105960 -1.5073064 -1.5072133 -1.5043731 -1.5042522 -1.5038418 -1.5037607 -1.5032077 -1.5031672 -1.5022609 -1.5020953 -1.5004403 -1.5003125 -1.4986123 -1.4985350 -1.4969764 -1.4968674 -0.1359105 -0.1117742 -0.0355832 -0.0188068 0.2852822 0.3055610 0.3375914 0.3557096 0.4164874 0.4456423 0.4530115 0.4550808 0.4817892 0.4891204 0.4959085 0.5014684 0.5483428 0.5562133 0.6561170 0.6604531 0.6941039 0.7215051 0.7412337 0.7780373 0.8823823 0.8962917 0.9736094 1.0132861 1.0698922 1.1110347 1.1390675 1.1413616 1.1939372 1.2390852 1.3317848 1.3504523 1.4114890 1.4866285 1.5208702 1.5710717 1.6070415 1.6399868 1.7082961 1.7542155 1.7874950 1.8081576 1.8281027 1.8543242 1.9186333 1.9422016 1.9495841 1.9753041 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)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.35556 2708 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142024 -6.5142004 -6.5141763 -6.5141737 -6.5119847 -6.5119815 -6.5116687 -6.5116605 -6.5045579 -6.5045388 -6.5045269 -6.5045021 -5.7618769 -5.7618767 -3.3046956 -3.3046947 -3.2771488 -3.2771468 -3.2564510 -3.2564501 -1.5117330 -1.5115605 -1.5107850 -1.5107050 -1.5074955 -1.5074381 -1.5044692 -1.5044061 -1.5039660 -1.5039085 -1.5028307 -1.5028229 -1.5021898 -1.5020366 -1.5002052 -1.5000562 -1.4986100 -1.4985506 -1.4969712 -1.4968789 -0.1228819 -0.1003507 -0.0218748 -0.0070540 0.2686175 0.2887049 0.3245671 0.3425289 0.4150175 0.4463332 0.4482542 0.4519901 0.4812121 0.4867039 0.4954063 0.4998830 0.5526393 0.5611508 0.6558524 0.6598734 0.6993317 0.7304074 0.7437848 0.7877230 0.8769698 0.8904459 0.9651349 1.0052079 1.0510032 1.0934922 1.1155772 1.1387165 1.1769629 1.2260653 1.3238677 1.3432804 1.4148092 1.4723948 1.5229758 1.5720595 1.5971710 1.6473168 1.6876685 1.7543356 1.7776021 1.8088127 1.8686008 1.8829907 1.9283461 1.9512830 1.9782147 1.9919990 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) : 0.1 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.37778 2709 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142050 -6.5142014 -6.5141788 -6.5141764 -6.5119847 -6.5119779 -6.5116681 -6.5116598 -6.5045551 -6.5045384 -6.5045271 -6.5044994 -5.7618733 -5.7618731 -3.3047580 -3.3047567 -3.2771429 -3.2771413 -3.2564455 -3.2564448 -1.5116639 -1.5114710 -1.5107639 -1.5106548 -1.5076274 -1.5075459 -1.5045705 -1.5044787 -1.5041060 -1.5040324 -1.5024810 -1.5024060 -1.5020093 -1.5018942 -1.4999229 -1.4997735 -1.4985618 -1.4984933 -1.4970427 -1.4968789 -0.1097746 -0.0892005 -0.0080564 0.0043608 0.2515668 0.2715199 0.3090773 0.3267608 0.4170868 0.4428478 0.4498012 0.4501901 0.4794690 0.4850855 0.4954047 0.5003722 0.5568593 0.5656471 0.6563183 0.6601753 0.7056361 0.7395074 0.7467763 0.7972200 0.8674422 0.8836930 0.9587665 0.9999557 1.0357308 1.0769506 1.0951279 1.1323008 1.1671743 1.2107255 1.3120630 1.3440256 1.4190741 1.4573407 1.5303018 1.5578485 1.6019339 1.6553727 1.6702956 1.7472785 1.7680217 1.8059483 1.8955523 1.9065860 1.9431501 1.9549388 1.9983342 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) : 0.1 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 15 701 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 90 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)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.40000 2710 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142125 -6.5142085 -6.5141852 -6.5141815 -6.5119816 -6.5119769 -6.5116673 -6.5116587 -6.5045555 -6.5045379 -6.5045250 -6.5044978 -5.7618703 -5.7618700 -3.3048125 -3.3048119 -3.2771378 -3.2771367 -3.2564411 -3.2564403 -1.5116570 -1.5114772 -1.5106785 -1.5106081 -1.5077160 -1.5076448 -1.5046574 -1.5046069 -1.5042384 -1.5041534 -1.5023204 -1.5022236 -1.5017552 -1.5016889 -1.4997039 -1.4995511 -1.4985243 -1.4984751 -1.4970270 -1.4968776 -0.0969251 -0.0787559 0.0054796 0.0149756 0.2356084 0.2550025 0.2928673 0.3099733 0.4203625 0.4388390 0.4496003 0.4539651 0.4773622 0.4834853 0.4964720 0.5011282 0.5608226 0.5695419 0.6571580 0.6609449 0.7129060 0.7456048 0.7528158 0.8048862 0.8566371 0.8767668 0.9532840 0.9955778 1.0239156 1.0610610 1.0812020 1.1234165 1.1617303 1.1943000 1.3019744 1.3486471 1.4150654 1.4538355 1.5264096 1.5516414 1.6106969 1.6468125 1.6732186 1.7333364 1.7598711 1.8014333 1.9049715 1.9307932 1.9501303 1.9594538 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.40909 0.42222 2711 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142224 -6.5142207 -6.5141919 -6.5141886 -6.5119814 -6.5119777 -6.5116691 -6.5116604 -6.5045569 -6.5045402 -6.5045228 -6.5044955 -5.7618677 -5.7618676 -3.3048585 -3.3048578 -3.2771335 -3.2771326 -3.2564375 -3.2564367 -1.5117180 -1.5115685 -1.5105974 -1.5105437 -1.5078400 -1.5077918 -1.5047895 -1.5047489 -1.5043546 -1.5042869 -1.5022681 -1.5021340 -1.5015030 -1.5014550 -1.4995352 -1.4994063 -1.4985233 -1.4984664 -1.4970155 -1.4968763 -0.0847895 -0.0695787 0.0181469 0.0242552 0.2218860 0.2401030 0.2776309 0.2935222 0.4232636 0.4355324 0.4510666 0.4581511 0.4753407 0.4819725 0.4978772 0.5016480 0.5643390 0.5727092 0.6581132 0.6618982 0.7209675 0.7481241 0.7620681 0.8070218 0.8495907 0.8701070 0.9480357 0.9906033 1.0145918 1.0455752 1.0758273 1.1168480 1.1550754 1.1785033 1.2965366 1.3529954 1.4049540 1.4613492 1.5089943 1.5580729 1.6141686 1.6413160 1.6818101 1.7173885 1.7513079 1.7956131 1.9101091 1.9456173 1.9555832 1.9694751 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4342.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.44444 2712 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142291 -6.5142265 -6.5141941 -6.5141915 -6.5119803 -6.5119771 -6.5116712 -6.5116597 -6.5045560 -6.5045415 -6.5045199 -6.5044938 -5.7618657 -5.7618656 -3.3048926 -3.3048924 -3.2771301 -3.2771294 -3.2564347 -3.2564333 -1.5117502 -1.5116243 -1.5105219 -1.5104815 -1.5079252 -1.5078795 -1.5048740 -1.5048252 -1.5044088 -1.5043540 -1.5022262 -1.5020779 -1.5012765 -1.5012422 -1.4993870 -1.4992909 -1.4985027 -1.4984400 -1.4969977 -1.4968729 -0.0739709 -0.0623573 0.0289868 0.0317909 0.2112548 0.2277420 0.2649904 0.2786170 0.4252374 0.4329073 0.4540082 0.4618391 0.4735541 0.4806816 0.4991439 0.5018296 0.5672281 0.5750700 0.6589900 0.6628042 0.7292434 0.7504198 0.7711291 0.8004749 0.8499627 0.8641560 0.9434062 0.9846523 1.0076044 1.0316442 1.0778872 1.1145443 1.1448859 1.1647236 1.2966889 1.3512220 1.4014426 1.4668869 1.4965988 1.5591343 1.6138577 1.6493371 1.6823824 1.7055849 1.7443182 1.7881386 1.9135477 1.9528702 1.9672556 1.9798996 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 90 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.46667 2713 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142301 -6.5141961 -6.5141941 -6.5119821 -6.5119792 -6.5116719 -6.5116595 -6.5045561 -6.5045417 -6.5045222 -6.5044936 -5.7618644 -5.7618644 -3.3049165 -3.3049154 -3.2771280 -3.2771273 -3.2564328 -3.2564317 -1.5117838 -1.5116798 -1.5104668 -1.5104348 -1.5080009 -1.5079248 -1.5049097 -1.5048754 -1.5044494 -1.5044225 -1.5022227 -1.5020658 -1.5011531 -1.5011230 -1.4992861 -1.4992048 -1.4984918 -1.4984421 -1.4970069 -1.4969048 -0.0652135 -0.0578396 0.0357719 0.0383483 0.2041810 0.2188055 0.2564525 0.2665550 0.4265110 0.4309007 0.4574552 0.4642539 0.4722338 0.4796662 0.5001190 0.5016962 0.5692967 0.5766032 0.6596447 0.6634954 0.7360310 0.7547312 0.7784459 0.7888183 0.8537078 0.8597607 0.9400847 0.9785926 1.0040296 1.0201458 1.0852088 1.1143176 1.1345681 1.1526789 1.3017039 1.3418101 1.4084223 1.4569184 1.5023577 1.5498353 1.6217738 1.6617024 1.6700278 1.6989772 1.7436457 1.7790394 1.9164786 1.9589537 1.9775126 1.9896114 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.40909 0.48889 2714 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142370 -6.5142351 -6.5141998 -6.5141966 -6.5119834 -6.5119811 -6.5116720 -6.5116615 -6.5045580 -6.5045435 -6.5045222 -6.5044955 -5.7618638 -5.7618636 -3.3049288 -3.3049279 -3.2771273 -3.2771260 -3.2564320 -3.2564314 -1.5118306 -1.5117182 -1.5104513 -1.5104247 -1.5080060 -1.5079971 -1.5050019 -1.5049519 -1.5045042 -1.5044811 -1.5022658 -1.5021054 -1.5010722 -1.5010573 -1.4992573 -1.4991511 -1.4985066 -1.4984502 -1.4970170 -1.4969086 -0.0593481 -0.0566163 0.0384444 0.0427197 0.2007114 0.2140809 0.2528450 0.2590617 0.4274000 0.4295444 0.4601586 0.4648000 0.4717422 0.4790445 0.5008256 0.5013440 0.5703832 0.5773466 0.6599897 0.6638642 0.7392746 0.7626899 0.7762609 0.7829793 0.8545867 0.8592478 0.9384118 0.9745947 1.0041695 1.0121766 1.0956266 1.1079530 1.1339077 1.1419086 1.3088335 1.3313791 1.4204281 1.4416527 1.5159668 1.5358191 1.6359269 1.6525771 1.6756872 1.6890275 1.7483149 1.7707931 1.9185274 1.9617802 1.9867323 1.9973375 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.00000 2715 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140879 -6.5140671 -6.5140667 -6.5120027 -6.5120016 -6.5116688 -6.5116676 -6.5045715 -6.5045676 -6.5045349 -6.5045252 -5.7619324 -5.7619321 -3.3037138 -3.3037133 -3.2772402 -3.2772401 -3.2565324 -3.2565323 -1.5161648 -1.5161200 -1.5103070 -1.5102884 -1.5085177 -1.5084371 -1.5053407 -1.5052748 -1.5033861 -1.5032016 -1.5029477 -1.5027589 -1.5016341 -1.5016098 -1.5014710 -1.5014408 -1.4989936 -1.4989388 -1.4970080 -1.4969356 -0.2347566 -0.2183594 -0.1424970 -0.1291232 0.2878129 0.3091367 0.3873326 0.4245177 0.4424449 0.4549729 0.4921616 0.4930681 0.5148037 0.5160015 0.5201724 0.5234435 0.5422167 0.5464623 0.6937263 0.6968579 0.8425452 0.8554450 0.8710178 0.8918113 0.9555350 0.9692978 1.0397676 1.0798723 1.1594141 1.1640906 1.2592592 1.2794883 1.3332492 1.3574287 1.4646780 1.4859839 1.4922173 1.5021061 1.5772633 1.6008600 1.6088295 1.6285047 1.6321903 1.6577366 1.6627430 1.6995833 1.7023519 1.7310976 1.7610164 1.7740810 1.7955369 1.8076715 1.8971102 1.9125464 1.9431247 1.9617976 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.02222 2716 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140879 -6.5140692 -6.5140657 -6.5120026 -6.5120013 -6.5116694 -6.5116674 -6.5045705 -6.5045660 -6.5045343 -6.5045242 -5.7619321 -5.7619318 -3.3037193 -3.3037189 -3.2772398 -3.2772396 -3.2565314 -3.2565312 -1.5161388 -1.5160912 -1.5102893 -1.5102631 -1.5085411 -1.5084457 -1.5053604 -1.5053042 -1.5033686 -1.5031917 -1.5029375 -1.5027613 -1.5016133 -1.5015755 -1.5014785 -1.5014445 -1.4989821 -1.4989286 -1.4970023 -1.4969433 -0.2342577 -0.2178732 -0.1419848 -0.1286251 0.2882191 0.3095284 0.3874552 0.4244994 0.4423690 0.4545934 0.4924244 0.4932660 0.5136348 0.5146453 0.5216653 0.5247757 0.5423051 0.5465189 0.6938246 0.6969930 0.8420247 0.8551351 0.8660854 0.8864122 0.9487638 0.9625595 1.0407997 1.0810828 1.1673438 1.1723006 1.2605772 1.2817518 1.3369468 1.3601253 1.4596651 1.4834462 1.4870782 1.4951737 1.5707248 1.5885894 1.6007445 1.6248066 1.6385263 1.6600166 1.6715880 1.7060347 1.7083422 1.7293440 1.7653986 1.7828384 1.7982580 1.8087729 1.8960023 1.9075502 1.9459290 1.9686130 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) : 0.1 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 15 718 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.04444 2717 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140925 -6.5140871 -6.5140670 -6.5140656 -6.5120025 -6.5120002 -6.5116707 -6.5116675 -6.5045724 -6.5045665 -6.5045347 -6.5045247 -5.7619311 -5.7619308 -3.3037369 -3.3037358 -3.2772383 -3.2772379 -3.2565303 -3.2565300 -1.5160286 -1.5159623 -1.5101468 -1.5101068 -1.5085341 -1.5084838 -1.5054034 -1.5053298 -1.5033454 -1.5031710 -1.5029183 -1.5027495 -1.5016598 -1.5016297 -1.5015368 -1.5015032 -1.4989841 -1.4989237 -1.4970138 -1.4969564 -0.2327625 -0.2164159 -0.1404496 -0.1271321 0.2894304 0.3106942 0.3877927 0.4243567 0.4422122 0.4535426 0.4930251 0.4939256 0.5113801 0.5123838 0.5242518 0.5274167 0.5426231 0.5466916 0.6941127 0.6973914 0.8381644 0.8519048 0.8561386 0.8727131 0.9310746 0.9448292 1.0433596 1.0840698 1.1885186 1.1941147 1.2637719 1.2868516 1.3476946 1.3681575 1.4443789 1.4699548 1.4774603 1.4851142 1.5488712 1.5684264 1.5843493 1.6069989 1.6506800 1.6716091 1.6897334 1.7132858 1.7208669 1.7322974 1.7777709 1.7953491 1.8055576 1.8210784 1.8980297 1.9029206 1.9454001 1.9786881 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) : 0.1 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 15 712 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 96 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)) : 0.150 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= 0.37500 0.45455 0.06667 2718 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140832 -6.5140677 -6.5140662 -6.5120008 -6.5119984 -6.5116706 -6.5116654 -6.5045695 -6.5045648 -6.5045341 -6.5045218 -5.7619294 -5.7619291 -3.3037651 -3.3037637 -3.2772353 -3.2772348 -3.2565276 -3.2565270 -1.5158281 -1.5157432 -1.5098873 -1.5098611 -1.5085827 -1.5085125 -1.5054059 -1.5053620 -1.5032765 -1.5031220 -1.5028679 -1.5026936 -1.5017007 -1.5016834 -1.5015722 -1.5015215 -1.4989459 -1.4989029 -1.4970021 -1.4969408 -0.2302737 -0.2139909 -0.1378938 -0.1246470 0.2914273 0.3126152 0.3882522 0.4238518 0.4421846 0.4520719 0.4936807 0.4950612 0.5091417 0.5103235 0.5267353 0.5298951 0.5433572 0.5469723 0.6945790 0.6980485 0.8222108 0.8403129 0.8499182 0.8618207 0.9076090 0.9207792 1.0464930 1.0876579 1.2177907 1.2240422 1.2673383 1.2909996 1.3630716 1.3787295 1.4258633 1.4494656 1.4652022 1.4775070 1.5232972 1.5428540 1.5653131 1.5891460 1.6558007 1.6810763 1.7016487 1.7208123 1.7289468 1.7509605 1.7914735 1.8080408 1.8154169 1.8509660 1.9045423 1.9116113 1.9354756 1.9775502 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 96 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 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.08889 2719 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140893 -6.5140751 -6.5140706 -6.5119993 -6.5119971 -6.5116701 -6.5116649 -6.5045672 -6.5045626 -6.5045334 -6.5045222 -5.7619272 -5.7619268 -3.3038047 -3.3038032 -3.2772317 -3.2772308 -3.2565244 -3.2565232 -1.5155991 -1.5155558 -1.5095998 -1.5095838 -1.5086629 -1.5085993 -1.5054888 -1.5054277 -1.5032290 -1.5030805 -1.5028037 -1.5026391 -1.5018125 -1.5018012 -1.5016347 -1.5015881 -1.4989231 -1.4988787 -1.4969929 -1.4969302 -0.2267970 -0.2106046 -0.1343220 -0.1211755 0.2941734 0.3152521 0.3886663 0.4226485 0.4425406 0.4505344 0.4942075 0.4962140 0.5074749 0.5088152 0.5285695 0.5312551 0.5447402 0.5473415 0.6951681 0.6989235 0.7980700 0.8169736 0.8463154 0.8570771 0.8844276 0.8948812 1.0495722 1.0910211 1.2494990 1.2567662 1.2700195 1.2913466 1.3735777 1.3797603 1.4169050 1.4381787 1.4519085 1.4683203 1.4997641 1.5174128 1.5485572 1.5762863 1.6531896 1.6718447 1.6987938 1.7304667 1.7498154 1.7725545 1.8059599 1.8152432 1.8458552 1.8828229 1.9106131 1.9199533 1.9416104 1.9630864 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.11111 2720 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140996 -6.5140848 -6.5140832 -6.5120001 -6.5119968 -6.5116713 -6.5116682 -6.5045677 -6.5045611 -6.5045346 -6.5045238 -5.7619244 -5.7619242 -3.3038547 -3.3038543 -3.2772272 -3.2772265 -3.2565202 -3.2565195 -1.5153859 -1.5153264 -1.5092852 -1.5092567 -1.5088229 -1.5087589 -1.5056489 -1.5055648 -1.5031875 -1.5030509 -1.5027417 -1.5026018 -1.5019568 -1.5019239 -1.5017836 -1.5017635 -1.4989107 -1.4988527 -1.4970098 -1.4969415 -0.2223402 -0.2062664 -0.1297413 -0.1167260 0.2976094 0.3185470 0.3887954 0.4204712 0.4433769 0.4493935 0.4942750 0.4966476 0.5070795 0.5081530 0.5292326 0.5309235 0.5466527 0.5477082 0.6958148 0.6999604 0.7721394 0.7902670 0.8349317 0.8458472 0.8700836 0.8763752 1.0522985 1.0937274 1.2684157 1.2703771 1.2858474 1.2949121 1.3639736 1.3752598 1.4163169 1.4243302 1.4535203 1.4584049 1.4883605 1.5030500 1.5385214 1.5692056 1.6408540 1.6529211 1.6946773 1.7329567 1.7781200 1.7844206 1.8189971 1.8367641 1.8797246 1.8845933 1.9267901 1.9329568 1.9552857 1.9687812 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)) : 0.070 5178.101 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= 0.37500 0.45455 0.13333 2721 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5141066 -6.5140903 -6.5140885 -6.5119985 -6.5119910 -6.5116702 -6.5116693 -6.5045646 -6.5045566 -6.5045334 -6.5045255 -5.7619210 -5.7619208 -3.3039137 -3.3039130 -3.2772213 -3.2772208 -3.2565153 -3.2565146 -1.5150463 -1.5149978 -1.5089901 -1.5088895 -1.5088477 -1.5088050 -1.5057325 -1.5056908 -1.5031283 -1.5030190 -1.5026246 -1.5025300 -1.5021026 -1.5020081 -1.5018880 -1.5018531 -1.4988933 -1.4988294 -1.4969807 -1.4969104 -0.2169145 -0.2009883 -0.1241608 -0.1113092 0.3016521 0.3224146 0.3883315 0.4172177 0.4444334 0.4492645 0.4935039 0.4959467 0.5082635 0.5086519 0.5281252 0.5288822 0.5478385 0.5484177 0.6964082 0.7010070 0.7471301 0.7639606 0.8115187 0.8245149 0.8644371 0.8739970 1.0544636 1.0954501 1.2567158 1.2671219 1.2971052 1.3120036 1.3487267 1.3789044 1.4051272 1.4160042 1.4344837 1.4516666 1.5075557 1.5191644 1.5357589 1.5661789 1.6209312 1.6307780 1.6946108 1.7348986 1.7870417 1.7968487 1.8280308 1.8523530 1.8889396 1.9037948 1.9336481 1.9655568 1.9783792 1.9978696 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.15556 2722 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141118 -6.5140954 -6.5140931 -6.5119971 -6.5119901 -6.5116698 -6.5116685 -6.5045634 -6.5045546 -6.5045334 -6.5045245 -5.7619172 -5.7619170 -3.3039799 -3.3039796 -3.2772149 -3.2772146 -3.2565100 -3.2565093 -1.5146839 -1.5146178 -1.5091308 -1.5090340 -1.5083490 -1.5082852 -1.5058726 -1.5058068 -1.5031033 -1.5030244 -1.5025315 -1.5024734 -1.5021871 -1.5021120 -1.5019396 -1.5019294 -1.4988737 -1.4987932 -1.4969798 -1.4969070 -0.2105347 -0.1947878 -0.1175937 -0.1049421 0.3061729 0.3267263 0.3869287 0.4129033 0.4453812 0.4505772 0.4917584 0.4945070 0.5096021 0.5108795 0.5243222 0.5257409 0.5473093 0.5491441 0.6967041 0.7016986 0.7249277 0.7399317 0.7866454 0.7991581 0.8651400 0.8758612 1.0557350 1.0957226 1.2355953 1.2568342 1.2872984 1.3165300 1.3357581 1.3777785 1.3873222 1.4031752 1.4442188 1.4530225 1.5302048 1.5416517 1.5554900 1.5665357 1.5994033 1.6105512 1.6973233 1.7362041 1.7864410 1.8018675 1.8153811 1.8565762 1.9035032 1.9322339 1.9684229 1.9884065 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) : 0.1 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)) : 0.060 6015.735 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= 0.37500 0.45455 0.17778 2723 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141282 -6.5141251 -6.5141073 -6.5141017 -6.5119920 -6.5119906 -6.5116704 -6.5116698 -6.5045617 -6.5045527 -6.5045355 -6.5045244 -5.7619131 -5.7619128 -3.3040537 -3.3040534 -3.2772080 -3.2772079 -3.2565038 -3.2565037 -1.5143140 -1.5142891 -1.5093305 -1.5092575 -1.5078614 -1.5078009 -1.5060638 -1.5059789 -1.5031072 -1.5030605 -1.5025347 -1.5025061 -1.5022800 -1.5022536 -1.5019663 -1.5019507 -1.4988439 -1.4987882 -1.4969618 -1.4969143 -0.2032206 -0.1876878 -0.1100567 -0.0976452 0.3109743 0.3312859 0.3842600 0.4075550 0.4465320 0.4529079 0.4891752 0.4927505 0.5094236 0.5136010 0.5189533 0.5217373 0.5456440 0.5480670 0.6962611 0.7003304 0.7079542 0.7195044 0.7649092 0.7756194 0.8678823 0.8789919 1.0555354 1.0938114 1.2128179 1.2400480 1.2670249 1.3052701 1.3252399 1.3559858 1.3702727 1.3891552 1.4754449 1.4829279 1.5285661 1.5520349 1.5677326 1.5943278 1.5963158 1.6031879 1.7020404 1.7348083 1.7772535 1.7979108 1.8084628 1.8416541 1.9344767 1.9681052 1.9882563 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.20000 2724 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141360 -6.5141353 -6.5141167 -6.5141158 -6.5119917 -6.5119900 -6.5116700 -6.5116678 -6.5045601 -6.5045516 -6.5045356 -6.5045235 -5.7619087 -5.7619084 -3.3041325 -3.3041324 -3.2772007 -3.2772000 -3.2564980 -3.2564966 -1.5139133 -1.5138826 -1.5095487 -1.5094879 -1.5073513 -1.5073039 -1.5061603 -1.5061070 -1.5031923 -1.5030883 -1.5026625 -1.5026087 -1.5024013 -1.5022869 -1.5018980 -1.5018436 -1.4988017 -1.4987421 -1.4969813 -1.4969190 -0.1949976 -0.1797180 -0.1015736 -0.0894466 0.3157396 0.3357736 0.3801012 0.4011722 0.4482104 0.4555647 0.4856712 0.4907777 0.5030924 0.5109085 0.5175404 0.5211838 0.5425246 0.5447696 0.6903510 0.6945997 0.7012880 0.7043675 0.7491776 0.7567227 0.8715499 0.8827769 1.0529877 1.0887096 1.1917540 1.2211753 1.2415076 1.2835004 1.3127054 1.3316504 1.3530182 1.3839900 1.5035044 1.5148771 1.5255487 1.5473120 1.5636785 1.5979989 1.6318530 1.6381408 1.7090187 1.7275223 1.7695717 1.7852558 1.8087156 1.8311796 1.9493809 1.9804138 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.22222 2725 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141476 -6.5141400 -6.5141267 -6.5141252 -6.5119887 -6.5119871 -6.5116677 -6.5116663 -6.5045582 -6.5045466 -6.5045328 -6.5045217 -5.7619040 -5.7619038 -3.3042148 -3.3042145 -3.2771925 -3.2771922 -3.2564904 -3.2564898 -1.5135033 -1.5134775 -1.5097378 -1.5096886 -1.5068978 -1.5068699 -1.5061804 -1.5061221 -1.5032952 -1.5031878 -1.5028324 -1.5027279 -1.5023969 -1.5022809 -1.5017024 -1.5016541 -1.4987460 -1.4986828 -1.4969652 -1.4969025 -0.1858999 -0.1709173 -0.0921741 -0.0803829 0.3199343 0.3396131 0.3744132 0.3937588 0.4502885 0.4580124 0.4802270 0.4876512 0.4935265 0.5024275 0.5194933 0.5236687 0.5383066 0.5397778 0.6802962 0.6882071 0.6930917 0.7001758 0.7406262 0.7449650 0.8757256 0.8869056 1.0470450 1.0794869 1.1746075 1.2036400 1.2137793 1.2569753 1.2923686 1.3063688 1.3465552 1.3828307 1.4891850 1.5103730 1.5474194 1.5703291 1.5843380 1.6038914 1.6575802 1.6767093 1.7114676 1.7286833 1.7688128 1.7758548 1.8094435 1.8263033 1.9404288 1.9680627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.24444 2726 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141544 -6.5141512 -6.5141355 -6.5141342 -6.5119880 -6.5119859 -6.5116658 -6.5116649 -6.5045565 -6.5045438 -6.5045331 -6.5045209 -5.7618992 -5.7618990 -3.3042992 -3.3042989 -3.2771846 -3.2771843 -3.2564835 -3.2564830 -1.5131062 -1.5130844 -1.5099449 -1.5098764 -1.5067607 -1.5066932 -1.5058845 -1.5058595 -1.5034313 -1.5033183 -1.5030069 -1.5029297 -1.5023895 -1.5022582 -1.5014789 -1.5014437 -1.4987009 -1.4986356 -1.4969650 -1.4969304 -0.1759717 -0.1613377 -0.0818985 -0.0705043 0.3226153 0.3416160 0.3676446 0.3854727 0.4522076 0.4596983 0.4705987 0.4789743 0.4894536 0.4949705 0.5184961 0.5240220 0.5353692 0.5363399 0.6722794 0.6779763 0.6902229 0.6982830 0.7364026 0.7420721 0.8801015 0.8910644 1.0370799 1.0660413 1.1624145 1.1850733 1.1889181 1.2286759 1.2709228 1.2796153 1.3466506 1.3813480 1.4685906 1.4927107 1.5593742 1.6024287 1.6080767 1.6202282 1.6716466 1.6954456 1.7187456 1.7381194 1.7830740 1.7872065 1.8077836 1.8236802 1.9301406 1.9518271 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.26667 2727 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141637 -6.5141608 -6.5141471 -6.5141440 -6.5119860 -6.5119840 -6.5116657 -6.5116649 -6.5045544 -6.5045422 -6.5045313 -6.5045190 -5.7618944 -5.7618943 -3.3043842 -3.3043840 -3.2771766 -3.2771763 -3.2564764 -3.2564759 -1.5127518 -1.5127306 -1.5101316 -1.5100932 -1.5068540 -1.5067821 -1.5054049 -1.5053426 -1.5035834 -1.5034791 -1.5031832 -1.5031141 -1.5023618 -1.5022132 -1.5012265 -1.5011912 -1.4986789 -1.4986090 -1.4969619 -1.4968979 -0.1652717 -0.1510471 -0.0708000 -0.0598770 0.3222009 0.3393513 0.3613150 0.3768789 0.4519603 0.4587979 0.4601450 0.4685574 0.4878327 0.4913345 0.5123537 0.5183140 0.5366084 0.5385731 0.6657954 0.6697507 0.6895403 0.6990423 0.7355022 0.7446995 0.8842990 0.8948229 1.0236219 1.0495426 1.1530257 1.1594184 1.1743090 1.2000490 1.2521111 1.2543108 1.3472236 1.3766707 1.4502174 1.4797098 1.5679043 1.6028787 1.6201392 1.6411498 1.6999761 1.7055610 1.7255544 1.7490223 1.8009916 1.8061104 1.8208813 1.8331525 1.9248077 1.9382130 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.28889 2728 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141718 -6.5141702 -6.5141549 -6.5141521 -6.5119845 -6.5119817 -6.5116653 -6.5116641 -6.5045542 -6.5045418 -6.5045293 -6.5045156 -5.7618896 -5.7618895 -3.3044673 -3.3044668 -3.2771693 -3.2771684 -3.2564695 -3.2564689 -1.5123972 -1.5123903 -1.5103263 -1.5102638 -1.5069843 -1.5069202 -1.5048871 -1.5048236 -1.5037186 -1.5036143 -1.5033420 -1.5032527 -1.5023163 -1.5021997 -1.5009546 -1.5009293 -1.4986415 -1.4985916 -1.4969469 -1.4968970 -0.1538775 -0.1401360 -0.0589521 -0.0485916 0.3167483 0.3307400 0.3564156 0.3687417 0.4427992 0.4534759 0.4579526 0.4613518 0.4867000 0.4909877 0.5041645 0.5104581 0.5402825 0.5433711 0.6610038 0.6639965 0.6910569 0.7024849 0.7372594 0.7500335 0.8877522 0.8975229 1.0083493 1.0319573 1.1299203 1.1498950 1.1601171 1.1718920 1.2288066 1.2405078 1.3449153 1.3675428 1.4371167 1.4742613 1.5696684 1.5918050 1.6293303 1.6362911 1.7244773 1.7357833 1.7465292 1.7553563 1.7931868 1.8081732 1.8633374 1.8731503 1.9244905 1.9309512 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.31111 2729 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141784 -6.5141774 -6.5141577 -6.5141561 -6.5119836 -6.5119811 -6.5116647 -6.5116637 -6.5045548 -6.5045405 -6.5045265 -6.5045137 -5.7618851 -5.7618850 -3.3045475 -3.3045474 -3.2771619 -3.2771608 -3.2564629 -3.2564622 -1.5120716 -1.5120447 -1.5104889 -1.5104421 -1.5071345 -1.5070843 -1.5044158 -1.5043562 -1.5037807 -1.5036836 -1.5034046 -1.5033385 -1.5022647 -1.5021563 -1.5006670 -1.5006400 -1.4986113 -1.4985643 -1.4969525 -1.4969318 -0.1418926 -0.1287255 -0.0464530 -0.0367710 0.3055994 0.3172964 0.3503306 0.3605828 0.4329873 0.4476289 0.4553539 0.4582157 0.4866937 0.4919634 0.4967311 0.5032851 0.5448586 0.5488394 0.6580094 0.6605036 0.6943520 0.7078736 0.7407913 0.7570918 0.8896018 0.8982234 0.9933573 1.0154088 1.1050169 1.1376316 1.1442783 1.1510069 1.2084023 1.2316243 1.3385289 1.3548137 1.4316327 1.4752662 1.5537014 1.5908014 1.6178403 1.6438993 1.7301033 1.7416219 1.7783319 1.7820698 1.7923520 1.8129943 1.9083487 1.9159792 1.9279353 1.9378311 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) : 0.1 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.33333 2730 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141887 -6.5141877 -6.5141660 -6.5141648 -6.5119845 -6.5119809 -6.5116643 -6.5116634 -6.5045545 -6.5045406 -6.5045248 -6.5045112 -5.7618808 -5.7618807 -3.3046241 -3.3046240 -3.2771549 -3.2771537 -3.2564566 -3.2564560 -1.5118297 -1.5118021 -1.5106479 -1.5105918 -1.5072919 -1.5072456 -1.5043564 -1.5042849 -1.5038224 -1.5037896 -1.5031979 -1.5031846 -1.5022195 -1.5020993 -1.5004103 -1.5003721 -1.4985870 -1.4985409 -1.4969646 -1.4969383 -0.1294593 -0.1169803 -0.0334427 -0.0245859 0.2903091 0.3011150 0.3406900 0.3503126 0.4272618 0.4437080 0.4526408 0.4552938 0.4871708 0.4905458 0.4936985 0.4983647 0.5497975 0.5544726 0.6565517 0.6587807 0.6989860 0.7144930 0.7456002 0.7653488 0.8886720 0.8959070 0.9805146 1.0017581 1.0820008 1.1179094 1.1213181 1.1426083 1.1940760 1.2240748 1.3300524 1.3408806 1.4331787 1.4797070 1.5324997 1.5796255 1.6160701 1.6559143 1.7241164 1.7364999 1.7758550 1.7903323 1.8310447 1.8432586 1.9275926 1.9395437 1.9581518 1.9737977 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) : 0.0 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 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1140.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.35556 2731 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5141980 -6.5141764 -6.5141739 -6.5119864 -6.5119828 -6.5116689 -6.5116629 -6.5045532 -6.5045440 -6.5045276 -6.5045106 -5.7618770 -5.7618768 -3.3046957 -3.3046948 -3.2771488 -3.2771480 -3.2564513 -3.2564511 -1.5116941 -1.5116287 -1.5107623 -1.5107078 -1.5074788 -1.5074401 -1.5044615 -1.5043981 -1.5039620 -1.5039419 -1.5028405 -1.5028371 -1.5021701 -1.5020912 -1.5001786 -1.5001182 -1.4986008 -1.4985663 -1.4969909 -1.4969254 -0.1167682 -0.1051223 -0.0201137 -0.0122705 0.2730487 0.2835939 0.3274305 0.3368421 0.4257252 0.4418058 0.4506680 0.4527691 0.4852993 0.4876889 0.4942069 0.4974523 0.5548409 0.5600080 0.6562413 0.6583308 0.7046705 0.7217633 0.7513635 0.7743289 0.8837914 0.8902986 0.9708596 0.9920089 1.0614703 1.0936360 1.1050190 1.1309215 1.1860178 1.2151214 1.3209904 1.3305154 1.4386745 1.4824306 1.5155479 1.5590797 1.6254647 1.6677312 1.7057383 1.7360196 1.7661139 1.7941283 1.8691764 1.8758316 1.9409477 1.9559613 1.9865460 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 90 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 1124.660 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.37778 2732 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5142030 -6.5141800 -6.5141788 -6.5119856 -6.5119840 -6.5116687 -6.5116649 -6.5045533 -6.5045442 -6.5045255 -6.5045102 -5.7618734 -5.7618732 -3.3047582 -3.3047576 -3.2771431 -3.2771422 -3.2564462 -3.2564460 -1.5116373 -1.5115474 -1.5107311 -1.5106986 -1.5076487 -1.5076021 -1.5045741 -1.5045653 -1.5041289 -1.5040854 -1.5024881 -1.5024512 -1.5020047 -1.5019781 -1.4999236 -1.4998349 -1.4985847 -1.4985530 -1.4970097 -1.4969257 -0.1040814 -0.0934522 -0.0067418 -0.0001471 0.2555301 0.2658911 0.3118274 0.3210279 0.4266355 0.4398465 0.4510493 0.4515478 0.4822247 0.4854812 0.4955122 0.4986874 0.5597821 0.5652349 0.6566920 0.6587285 0.7112689 0.7292357 0.7577705 0.7833836 0.8748817 0.8824621 0.9639594 0.9855387 1.0438128 1.0711882 1.0917941 1.1182835 1.1805373 1.2034013 1.3116853 1.3279840 1.4433268 1.4763580 1.5103139 1.5406431 1.6371226 1.6751937 1.6895983 1.7276614 1.7626946 1.7965119 1.8945707 1.9022074 1.9534905 1.9708973 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) : 0.1 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 15 704 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) : 0.0 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 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.45455 0.40000 2733 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142133 -6.5142112 -6.5141845 -6.5141824 -6.5119836 -6.5119822 -6.5116667 -6.5116613 -6.5045508 -6.5045427 -6.5045221 -6.5045081 -5.7618703 -5.7618701 -3.3048128 -3.3048122 -3.2771378 -3.2771370 -3.2564415 -3.2564411 -1.5116403 -1.5115423 -1.5106532 -1.5106221 -1.5077316 -1.5076973 -1.5046938 -1.5046309 -1.5042412 -1.5041776 -1.5022829 -1.5022298 -1.5017699 -1.5017547 -1.4996993 -1.4996500 -1.4985022 -1.4984841 -1.4970263 -1.4969144 -0.0917603 -0.0823811 0.0062746 0.0113484 0.2390554 0.2490448 0.2954916 0.3043422 0.4280515 0.4373487 0.4517278 0.4539862 0.4797713 0.4833751 0.4972814 0.4999945 0.5644154 0.5699471 0.6575347 0.6595794 0.7186992 0.7365626 0.7643966 0.7913989 0.8640411 0.8738155 0.9582686 0.9804854 1.0290617 1.0512021 1.0832028 1.1081892 1.1736659 1.1893409 1.3060941 1.3312250 1.4378442 1.4717412 1.5052109 1.5355569 1.6468416 1.6649588 1.6895711 1.7164975 1.7643674 1.7973267 1.9078687 1.9224249 1.9582461 1.9677840 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) : 0.1 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 15 705 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 90 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.306 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.42222 2734 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142206 -6.5142176 -6.5141913 -6.5141873 -6.5119841 -6.5119816 -6.5116665 -6.5116611 -6.5045520 -6.5045428 -6.5045209 -6.5045063 -5.7618677 -5.7618676 -3.3048580 -3.3048578 -3.2771336 -3.2771329 -3.2564378 -3.2564375 -1.5116991 -1.5115932 -1.5105766 -1.5105521 -1.5078200 -1.5077915 -1.5047992 -1.5047495 -1.5043504 -1.5042909 -1.5022241 -1.5021703 -1.5015147 -1.5014919 -1.4995156 -1.4994643 -1.4984862 -1.4984849 -1.4970179 -1.4969119 -0.0802900 -0.0724464 0.0183634 0.0216675 0.2246959 0.2340258 0.2799665 0.2881485 0.4289188 0.4349506 0.4538318 0.4574505 0.4779113 0.4817142 0.4988825 0.5009827 0.5685286 0.5739490 0.6585052 0.6605998 0.7268277 0.7434609 0.7706892 0.7963023 0.8546768 0.8656609 0.9526040 0.9751436 1.0168892 1.0341465 1.0803254 1.1028638 1.1633058 1.1744478 1.3059804 1.3378538 1.4229832 1.4666106 1.5016571 1.5434313 1.6383468 1.6683927 1.6817658 1.7154898 1.7669184 1.7965129 1.9156583 1.9338947 1.9598982 1.9626562 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 90 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.44444 2735 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142260 -6.5141934 -6.5141910 -6.5119829 -6.5119798 -6.5116707 -6.5116594 -6.5045508 -6.5045430 -6.5045202 -6.5045002 -5.7618657 -5.7618656 -3.3048929 -3.3048919 -3.2771303 -3.2771295 -3.2564349 -3.2564337 -1.5117340 -1.5116606 -1.5105021 -1.5104712 -1.5079245 -1.5078971 -1.5048850 -1.5048320 -1.5044050 -1.5043684 -1.5022018 -1.5021263 -1.5012857 -1.5012821 -1.4993831 -1.4992912 -1.4984909 -1.4984468 -1.4969954 -1.4969027 -0.0702999 -0.0643201 0.0286758 0.0302493 0.2133404 0.2217683 0.2667276 0.2737268 0.4292245 0.4329644 0.4568330 0.4606191 0.4765939 0.4805291 0.5001216 0.5015821 0.5719046 0.5770715 0.6593970 0.6615653 0.7352558 0.7498414 0.7760279 0.7954553 0.8500971 0.8590696 0.9470788 0.9690520 1.0073648 1.0203098 1.0831387 1.1029439 1.1496374 1.1600200 1.3109726 1.3452113 1.4082948 1.4515500 1.5104396 1.5532038 1.6232961 1.6654213 1.6809800 1.7197746 1.7693352 1.7948405 1.9175294 1.9369404 1.9613523 1.9691508 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 91 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 1137.156 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.46667 2736 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142307 -6.5141977 -6.5141964 -6.5119836 -6.5119802 -6.5116727 -6.5116591 -6.5045507 -6.5045454 -6.5045207 -6.5045001 -5.7618644 -5.7618644 -3.3049170 -3.3049158 -3.2771281 -3.2771274 -3.2564331 -3.2564320 -1.5117870 -1.5117243 -1.5104555 -1.5104211 -1.5080116 -1.5079266 -1.5049757 -1.5049154 -1.5044727 -1.5044639 -1.5022118 -1.5021424 -1.5011392 -1.5011247 -1.4992796 -1.4992098 -1.4984891 -1.4984640 -1.4969950 -1.4969036 -0.0625419 -0.0587483 0.0356735 0.0370619 0.2055985 0.2131097 0.2572152 0.2624245 0.4293475 0.4314763 0.4597269 0.4627829 0.4758025 0.4797537 0.5009746 0.5018232 0.5743237 0.5791930 0.6600686 0.6622964 0.7427618 0.7561379 0.7797871 0.7889720 0.8502648 0.8546763 0.9426560 0.9631619 1.0012293 1.0099053 1.0905712 1.1072509 1.1352424 1.1462694 1.3196511 1.3486521 1.4004524 1.4338727 1.5241862 1.5579302 1.6148872 1.6478231 1.6939263 1.7203955 1.7720383 1.7927961 1.9132710 1.9409459 1.9658496 1.9761892 1.9988295 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.45455 0.48889 2737 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142348 -6.5141980 -6.5141967 -6.5119840 -6.5119808 -6.5116713 -6.5116606 -6.5045524 -6.5045454 -6.5045197 -6.5044996 -5.7618637 -5.7618636 -3.3049280 -3.3049279 -3.2771272 -3.2771258 -3.2564315 -3.2564313 -1.5118126 -1.5117467 -1.5104291 -1.5103869 -1.5080097 -1.5079977 -1.5049941 -1.5049654 -1.5044964 -1.5044758 -1.5022178 -1.5021387 -1.5010553 -1.5010526 -1.4992449 -1.4991528 -1.4984716 -1.4984569 -1.4970100 -1.4968900 -0.0577927 -0.0563791 0.0388981 0.0411624 0.2017190 0.2086513 0.2525313 0.2558106 0.4295363 0.4305409 0.4616606 0.4636311 0.4754874 0.4793712 0.5015049 0.5017865 0.5755963 0.5802591 0.6604274 0.6626940 0.7471107 0.7626335 0.7797137 0.7829812 0.8512275 0.8530184 0.9402367 0.9593868 0.9989508 1.0035805 1.1009371 1.1097859 1.1266882 1.1339125 1.3295555 1.3444079 1.4042152 1.4176025 1.5387495 1.5523838 1.6187008 1.6313829 1.7058026 1.7153877 1.7747434 1.7909756 1.9093994 1.9450050 1.9697826 1.9782480 1.9928804 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37500 0.50000 0.00000 2738 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140887 -6.5140887 -6.5140670 -6.5140670 -6.5120023 -6.5120023 -6.5116682 -6.5116682 -6.5045695 -6.5045695 -6.5045304 -6.5045304 -5.7619323 -5.7619323 -3.3037136 -3.3037136 -3.2772402 -3.2772402 -3.2565323 -3.2565323 -1.5161430 -1.5161430 -1.5102993 -1.5102993 -1.5084771 -1.5084771 -1.5053102 -1.5053102 -1.5032983 -1.5032983 -1.5028550 -1.5028550 -1.5015893 -1.5015893 -1.5014909 -1.5014909 -1.4989604 -1.4989604 -1.4969764 -1.4969764 -0.2265113 -0.2265113 -0.1364409 -0.1364409 0.3003642 0.3003642 0.4054270 0.4054270 0.4480408 0.4480408 0.4925045 0.4925045 0.5155157 0.5155157 0.5217286 0.5217286 0.5444288 0.5444288 0.6935341 0.6935341 0.8487632 0.8487632 0.8811322 0.8811322 0.9623101 0.9623101 1.0602570 1.0602570 1.1617592 1.1617592 1.2701267 1.2701267 1.3452217 1.3452217 1.4798946 1.4798946 1.4993737 1.4993737 1.5924988 1.5924988 1.6187606 1.6187606 1.6443920 1.6443920 1.6744863 1.6744863 1.7143315 1.7143315 1.7636251 1.7636251 1.7988300 1.7988300 1.9044958 1.9044958 1.9531734 1.9531734 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 96 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)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.02222 2739 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140694 -6.5140694 -6.5120025 -6.5120025 -6.5116684 -6.5116684 -6.5045697 -6.5045697 -6.5045303 -6.5045303 -5.7619320 -5.7619320 -3.3037197 -3.3037197 -3.2772396 -3.2772396 -3.2565318 -3.2565318 -1.5161095 -1.5161095 -1.5102964 -1.5102964 -1.5085099 -1.5085099 -1.5053332 -1.5053332 -1.5032912 -1.5032912 -1.5028501 -1.5028501 -1.5016015 -1.5016015 -1.5015279 -1.5015279 -1.4989598 -1.4989598 -1.4969763 -1.4969763 -0.2260183 -0.2260183 -0.1359360 -0.1359360 0.3007584 0.3007584 0.4055003 0.4055003 0.4478227 0.4478227 0.4927029 0.4927029 0.5142512 0.5142512 0.5231301 0.5231301 0.5445118 0.5445118 0.6936441 0.6936441 0.8483955 0.8483955 0.8759095 0.8759095 0.9555547 0.9555547 1.0613616 1.0613616 1.1698469 1.1698469 1.2720384 1.2720384 1.3483428 1.3483428 1.4751455 1.4751455 1.4942661 1.4942661 1.5821002 1.5821002 1.6121219 1.6121219 1.6510058 1.6510058 1.6808538 1.6808538 1.7166752 1.7166752 1.7717231 1.7717231 1.7997955 1.7997955 1.9012430 1.9012430 1.9584113 1.9584113 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.04444 2740 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140661 -6.5140661 -6.5120005 -6.5120005 -6.5116669 -6.5116669 -6.5045676 -6.5045676 -6.5045285 -6.5045285 -5.7619309 -5.7619309 -3.3037360 -3.3037360 -3.2772378 -3.2772378 -3.2565298 -3.2565298 -1.5159747 -1.5159747 -1.5100999 -1.5100999 -1.5084938 -1.5084938 -1.5053415 -1.5053415 -1.5032521 -1.5032521 -1.5028164 -1.5028164 -1.5016112 -1.5016112 -1.5014942 -1.5014942 -1.4989390 -1.4989390 -1.4969645 -1.4969645 -0.2245400 -0.2245400 -0.1344222 -0.1344222 0.3019353 0.3019353 0.4056793 0.4056793 0.4472287 0.4472287 0.4932745 0.4932745 0.5119817 0.5119817 0.5257569 0.5257569 0.5447907 0.5447907 0.6939753 0.6939753 0.8456129 0.8456129 0.8633134 0.8633134 0.9378362 0.9378362 1.0641124 1.0641124 1.1913890 1.1913890 1.2765351 1.2765351 1.3575750 1.3575750 1.4594790 1.4594790 1.4852447 1.4852447 1.5587365 1.5587365 1.5966446 1.5966446 1.6621776 1.6621776 1.6962565 1.6962565 1.7221587 1.7221587 1.7895286 1.7895286 1.8060911 1.8060911 1.8996225 1.8996225 1.9636324 1.9636324 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.06667 2741 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140878 -6.5140878 -6.5140655 -6.5140655 -6.5119989 -6.5119989 -6.5116670 -6.5116670 -6.5045648 -6.5045648 -6.5045269 -6.5045269 -5.7619292 -5.7619292 -3.3037639 -3.3037639 -3.2772349 -3.2772349 -3.2565268 -3.2565268 -1.5158052 -1.5158052 -1.5098840 -1.5098840 -1.5085367 -1.5085367 -1.5053668 -1.5053668 -1.5031972 -1.5031972 -1.5027802 -1.5027802 -1.5016273 -1.5016273 -1.5015280 -1.5015280 -1.4989031 -1.4989031 -1.4969617 -1.4969617 -0.2220800 -0.2220800 -0.1319023 -0.1319023 0.3038735 0.3038735 0.4058262 0.4058262 0.4464278 0.4464278 0.4940920 0.4940920 0.5098198 0.5098198 0.5282501 0.5282501 0.5453309 0.5453309 0.6945052 0.6945052 0.8314532 0.8314532 0.8551562 0.8551562 0.9140226 0.9140226 1.0674686 1.0674686 1.2210477 1.2210477 1.2809568 1.2809568 1.3704198 1.3704198 1.4396698 1.4396698 1.4742543 1.4742543 1.5315909 1.5315909 1.5798876 1.5798876 1.6661728 1.6661728 1.7079648 1.7079648 1.7366770 1.7366770 1.7994081 1.7994081 1.8305530 1.8305530 1.9075774 1.9075774 1.9566720 1.9566720 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) : 0.1 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 15 712 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)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.08889 2742 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140940 -6.5140940 -6.5140705 -6.5140705 -6.5119981 -6.5119981 -6.5116692 -6.5116692 -6.5045636 -6.5045636 -6.5045294 -6.5045294 -5.7619270 -5.7619270 -3.3038041 -3.3038041 -3.2772313 -3.2772313 -3.2565240 -3.2565240 -1.5155926 -1.5155926 -1.5095836 -1.5095836 -1.5086301 -1.5086301 -1.5054712 -1.5054712 -1.5031602 -1.5031602 -1.5027298 -1.5027298 -1.5017804 -1.5017804 -1.5016328 -1.5016328 -1.4989153 -1.4989153 -1.4969600 -1.4969600 -0.2186443 -0.2186443 -0.1283818 -0.1283818 0.3065314 0.3065314 0.4057137 0.4057137 0.4456792 0.4456792 0.4948866 0.4948866 0.5081928 0.5081928 0.5298827 0.5298827 0.5462031 0.5462031 0.6952020 0.6952020 0.8073152 0.8073152 0.8516424 0.8516424 0.8891730 0.8891730 1.0707094 1.0707094 1.2535273 1.2535273 1.2830989 1.2830989 1.3764784 1.3764784 1.4291474 1.4291474 1.4606610 1.4606610 1.5061197 1.5061197 1.5672434 1.5672434 1.6606329 1.6606329 1.7064253 1.7064253 1.7637811 1.7637811 1.8081249 1.8081249 1.8646062 1.8646062 1.9205194 1.9205194 1.9446991 1.9446991 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) : 0.1 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 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.11111 2743 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141009 -6.5141009 -6.5140816 -6.5140816 -6.5119985 -6.5119985 -6.5116715 -6.5116715 -6.5045657 -6.5045657 -6.5045317 -6.5045317 -5.7619243 -5.7619243 -3.3038546 -3.3038546 -3.2772272 -3.2772272 -3.2565207 -3.2565207 -1.5153637 -1.5153637 -1.5092681 -1.5092681 -1.5087553 -1.5087553 -1.5056113 -1.5056113 -1.5031423 -1.5031423 -1.5026843 -1.5026843 -1.5019517 -1.5019517 -1.5017999 -1.5017999 -1.4989107 -1.4989107 -1.4969911 -1.4969911 -0.2142412 -0.2142412 -0.1238678 -0.1238678 0.3098516 0.3098516 0.4050353 0.4050353 0.4453025 0.4453025 0.4952075 0.4952075 0.5075596 0.5075596 0.5300860 0.5300860 0.5473432 0.5473432 0.6960058 0.6960058 0.7809175 0.7809175 0.8406635 0.8406635 0.8724469 0.8724469 1.0734740 1.0734740 1.2758529 1.2758529 1.2872933 1.2872933 1.3700248 1.3700248 1.4233968 1.4233968 1.4512295 1.4512295 1.4940729 1.4940729 1.5602163 1.5602163 1.6456486 1.6456486 1.7044176 1.7044176 1.7842452 1.7842452 1.8263640 1.8263640 1.8938750 1.8938750 1.9180203 1.9180203 1.9596839 1.9596839 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) : 0.1 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.13333 2744 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5141073 -6.5140899 -6.5140899 -6.5119972 -6.5119972 -6.5116701 -6.5116701 -6.5045623 -6.5045623 -6.5045306 -6.5045306 -5.7619209 -5.7619209 -3.3039135 -3.3039135 -3.2772214 -3.2772214 -3.2565151 -3.2565151 -1.5150336 -1.5150336 -1.5089537 -1.5089537 -1.5088417 -1.5088417 -1.5057071 -1.5057071 -1.5030769 -1.5030769 -1.5025931 -1.5025931 -1.5020546 -1.5020546 -1.5019040 -1.5019040 -1.4988532 -1.4988532 -1.4969950 -1.4969950 -0.2088824 -0.2088824 -0.1183705 -0.1183705 0.3137454 0.3137454 0.4034671 0.4034671 0.4455933 0.4455933 0.4946354 0.4946354 0.5082569 0.5082569 0.5284918 0.5284918 0.5483263 0.5483263 0.6968240 0.6968240 0.7552001 0.7552001 0.8177799 0.8177799 0.8689287 0.8689287 1.0754952 1.0754952 1.2674013 1.2674013 1.3013462 1.3013462 1.3655175 1.3655175 1.4100546 1.4100546 1.4395128 1.4395128 1.5137192 1.5137192 1.5572085 1.5572085 1.6251112 1.6251112 1.7050388 1.7050388 1.7925474 1.7925474 1.8450599 1.8450599 1.8937233 1.8937233 1.9484348 1.9484348 1.9861149 1.9861149 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) : 0.1 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 15 708 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 94 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)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.15556 2745 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5141122 -6.5140925 -6.5140925 -6.5119914 -6.5119914 -6.5116696 -6.5116696 -6.5045578 -6.5045578 -6.5045302 -6.5045302 -5.7619171 -5.7619171 -3.3039797 -3.3039797 -3.2772147 -3.2772147 -3.2565096 -3.2565096 -1.5146456 -1.5146456 -1.5090515 -1.5090515 -1.5082993 -1.5082993 -1.5058408 -1.5058408 -1.5030377 -1.5030377 -1.5025064 -1.5025064 -1.5021556 -1.5021556 -1.5019284 -1.5019284 -1.4988375 -1.4988375 -1.4969329 -1.4969329 -0.2025842 -0.2025842 -0.1119041 -0.1119041 0.3180771 0.3180771 0.4007443 0.4007443 0.4467128 0.4467128 0.4931940 0.4931940 0.5100212 0.5100212 0.5249303 0.5249303 0.5484729 0.5484729 0.6973939 0.6973939 0.7319855 0.7319855 0.7925168 0.7925168 0.8703131 0.8703131 1.0763717 1.0763717 1.2498215 1.2498215 1.2991714 1.2991714 1.3579895 1.3579895 1.3935485 1.3935485 1.4474125 1.4474125 1.5483263 1.5483263 1.5549242 1.5549242 1.6053891 1.6053891 1.7074297 1.7074297 1.7940495 1.7940495 1.8360222 1.8360222 1.9185577 1.9185577 1.9868321 1.9868321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.17778 2746 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141265 -6.5141265 -6.5141043 -6.5141043 -6.5119905 -6.5119905 -6.5116684 -6.5116684 -6.5045554 -6.5045554 -6.5045292 -6.5045292 -5.7619129 -5.7619129 -3.3040535 -3.3040535 -3.2772076 -3.2772076 -3.2565031 -3.2565031 -1.5142909 -1.5142909 -1.5092885 -1.5092885 -1.5078394 -1.5078394 -1.5060069 -1.5060069 -1.5030555 -1.5030555 -1.5025157 -1.5025157 -1.5022709 -1.5022709 -1.5019652 -1.5019652 -1.4987704 -1.4987704 -1.4969394 -1.4969394 -0.1953677 -0.1953677 -0.1044884 -0.1044884 0.3226384 0.3226384 0.3967176 0.3967176 0.4486021 0.4486021 0.4911345 0.4911345 0.5115013 0.5115013 0.5200241 0.5200241 0.5470885 0.5470885 0.6972227 0.6972227 0.7126452 0.7126452 0.7697073 0.7697073 0.8732891 0.8732891 1.0754414 1.0754414 1.2288992 1.2288992 1.2839727 1.2839727 1.3434054 1.3434054 1.3754181 1.3754181 1.4792656 1.4792656 1.5461084 1.5461084 1.5804295 1.5804295 1.6017231 1.6017231 1.7107432 1.7107432 1.7867446 1.7867446 1.8227594 1.8227594 1.9532617 1.9532617 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 92 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)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.20000 2747 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141347 -6.5141347 -6.5141156 -6.5141156 -6.5119870 -6.5119870 -6.5116674 -6.5116674 -6.5045528 -6.5045528 -6.5045277 -6.5045277 -5.7619085 -5.7619085 -3.3041322 -3.3041322 -3.2771998 -3.2771998 -3.2564965 -3.2564965 -1.5138908 -1.5138908 -1.5094912 -1.5094912 -1.5073180 -1.5073180 -1.5061174 -1.5061174 -1.5031139 -1.5031139 -1.5026051 -1.5026051 -1.5023190 -1.5023190 -1.5018518 -1.5018518 -1.4987285 -1.4987285 -1.4969295 -1.4969295 -0.1872604 -0.1872604 -0.0961478 -0.0961478 0.3270905 0.3270905 0.3913552 0.3913552 0.4510290 0.4510290 0.4884701 0.4884701 0.5071840 0.5071840 0.5189371 0.5189371 0.5438045 0.5438045 0.6940910 0.6940910 0.6993707 0.6993707 0.7520439 0.7520439 0.8770575 0.8770575 1.0717411 1.0717411 1.2086471 1.2086471 1.2606553 1.2606553 1.3217624 1.3217624 1.3668149 1.3668149 1.5096870 1.5096870 1.5376577 1.5376577 1.5876789 1.5876789 1.6348440 1.6348440 1.7142019 1.7142019 1.7716224 1.7716224 1.8184741 1.8184741 1.9675892 1.9675892 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.22222 2748 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141445 -6.5141445 -6.5141269 -6.5141269 -6.5119891 -6.5119891 -6.5116670 -6.5116670 -6.5045517 -6.5045517 -6.5045283 -6.5045283 -5.7619039 -5.7619039 -3.3042147 -3.3042147 -3.2771922 -3.2771922 -3.2564900 -3.2564900 -1.5134726 -1.5134726 -1.5097388 -1.5097388 -1.5068951 -1.5068951 -1.5061514 -1.5061514 -1.5032390 -1.5032390 -1.5027992 -1.5027992 -1.5023385 -1.5023385 -1.5016956 -1.5016956 -1.4987053 -1.4987053 -1.4969603 -1.4969603 -0.1782989 -0.1782989 -0.0869164 -0.0869164 0.3308473 0.3308473 0.3847347 0.3847347 0.4535913 0.4535913 0.4842632 0.4842632 0.4983031 0.4983031 0.5211661 0.5211661 0.5390212 0.5390212 0.6842344 0.6842344 0.6952973 0.6952973 0.7414176 0.7414176 0.8812709 0.8812709 1.0642222 1.0642222 1.1915710 1.1915710 1.2336451 1.2336451 1.2960920 1.2960920 1.3652173 1.3652173 1.4985269 1.4985269 1.5659607 1.5659607 1.5977460 1.5977460 1.6673716 1.6673716 1.7164195 1.7164195 1.7643835 1.7643835 1.8173922 1.8173922 1.9550629 1.9550629 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.24444 2749 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141521 -6.5141521 -6.5141347 -6.5141347 -6.5119878 -6.5119878 -6.5116652 -6.5116652 -6.5045505 -6.5045505 -6.5045276 -6.5045276 -5.7618991 -5.7618991 -3.3042991 -3.3042991 -3.2771845 -3.2771845 -3.2564835 -3.2564835 -1.5130960 -1.5130960 -1.5099060 -1.5099060 -1.5067259 -1.5067259 -1.5058768 -1.5058768 -1.5033788 -1.5033788 -1.5029721 -1.5029721 -1.5023309 -1.5023309 -1.5014616 -1.5014616 -1.4986652 -1.4986652 -1.4969455 -1.4969455 -0.1685316 -0.1685316 -0.0768379 -0.0768379 0.3328423 0.3328423 0.3772052 0.3772052 0.4557070 0.4557070 0.4758006 0.4758006 0.4919289 0.4919289 0.5211309 0.5211309 0.5355060 0.5355060 0.6750042 0.6750042 0.6934171 0.6934171 0.7375385 0.7375385 0.8856372 0.8856372 1.0524537 1.0524537 1.1784494 1.1784494 1.2056746 1.2056746 1.2704382 1.2704382 1.3651566 1.3651566 1.4789486 1.4789486 1.5887839 1.5887839 1.6194556 1.6194556 1.6828177 1.6828177 1.7202982 1.7202982 1.7809465 1.7809465 1.8158493 1.8158493 1.9405400 1.9405400 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11829.830 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.26667 2750 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141618 -6.5141618 -6.5141474 -6.5141474 -6.5119846 -6.5119846 -6.5116656 -6.5116656 -6.5045497 -6.5045497 -6.5045253 -6.5045253 -5.7618944 -5.7618944 -3.3043841 -3.3043841 -3.2771765 -3.2771765 -3.2564764 -3.2564764 -1.5127394 -1.5127394 -1.5101070 -1.5101070 -1.5068297 -1.5068297 -1.5054004 -1.5054004 -1.5035386 -1.5035386 -1.5031559 -1.5031559 -1.5023098 -1.5023098 -1.5012134 -1.5012134 -1.4986433 -1.4986433 -1.4969262 -1.4969262 -0.1580211 -0.1580211 -0.0659717 -0.0659717 0.3312568 0.3312568 0.3696198 0.3696198 0.4561689 0.4561689 0.4645371 0.4645371 0.4894922 0.4894922 0.5153557 0.5153557 0.5370560 0.5370560 0.6675788 0.6675788 0.6937371 0.6937371 0.7382992 0.7382992 0.8897613 0.8897613 1.0372537 1.0372537 1.1671988 1.1671988 1.1789748 1.1789748 1.2471019 1.2471019 1.3630961 1.3630961 1.4631598 1.4631598 1.5987553 1.5987553 1.6303639 1.6303639 1.7025173 1.7025173 1.7273140 1.7273140 1.8041765 1.8041765 1.8247730 1.8247730 1.9301619 1.9301619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.28889 2751 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141715 -6.5141715 -6.5141553 -6.5141553 -6.5119836 -6.5119836 -6.5116646 -6.5116646 -6.5045487 -6.5045487 -6.5045229 -6.5045229 -5.7618896 -5.7618896 -3.3044673 -3.3044673 -3.2771685 -3.2771685 -3.2564694 -3.2564694 -1.5124024 -1.5124024 -1.5102950 -1.5102950 -1.5069603 -1.5069603 -1.5048836 -1.5048836 -1.5036703 -1.5036703 -1.5033067 -1.5033067 -1.5022693 -1.5022693 -1.5009490 -1.5009490 -1.4986094 -1.4986094 -1.4969262 -1.4969262 -0.1468521 -0.1468521 -0.0543991 -0.0543991 0.3241854 0.3241854 0.3627242 0.3627242 0.4499598 0.4499598 0.4588882 0.4588882 0.4891452 0.4891452 0.5071945 0.5071945 0.5413704 0.5413704 0.6622704 0.6622704 0.6963206 0.6963206 0.7419190 0.7419190 0.8930519 0.8930519 1.0204467 1.0204467 1.1475946 1.1475946 1.1616488 1.1616488 1.2281746 1.2281746 1.3566516 1.3566516 1.4543636 1.4543636 1.5969800 1.5969800 1.6281081 1.6281081 1.7302167 1.7302167 1.7441424 1.7441424 1.7985803 1.7985803 1.8673017 1.8673017 1.9263970 1.9263970 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11531.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3843.871 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.31111 2752 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141779 -6.5141779 -6.5141565 -6.5141565 -6.5119830 -6.5119830 -6.5116648 -6.5116648 -6.5045482 -6.5045482 -6.5045207 -6.5045207 -5.7618850 -5.7618850 -3.3045474 -3.3045474 -3.2771619 -3.2771619 -3.2564630 -3.2564630 -1.5120646 -1.5120646 -1.5104550 -1.5104550 -1.5071131 -1.5071131 -1.5043955 -1.5043955 -1.5037392 -1.5037392 -1.5033732 -1.5033732 -1.5022334 -1.5022334 -1.5006590 -1.5006590 -1.4985933 -1.4985933 -1.4969274 -1.4969274 -0.1351360 -0.1351360 -0.0422288 -0.0422288 0.3117179 0.3117179 0.3553072 0.3553072 0.4415447 0.4415447 0.4567799 0.4567799 0.4900547 0.4900547 0.4996008 0.4996008 0.5465568 0.5465568 0.6590244 0.6590244 0.7006063 0.7006063 0.7474345 0.7474345 0.8946118 0.8946118 1.0041628 1.0041628 1.1224603 1.1224603 1.1485349 1.1485349 1.2152491 1.2152491 1.3458905 1.3458905 1.4530082 1.4530082 1.5794762 1.5794762 1.6348486 1.6348486 1.7349168 1.7349168 1.7756368 1.7756368 1.7992551 1.7992551 1.9122161 1.9122161 1.9321594 1.9321594 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) : 0.1 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 15 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8722.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.33333 2753 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141883 -6.5141883 -6.5141656 -6.5141656 -6.5119835 -6.5119835 -6.5116644 -6.5116644 -6.5045493 -6.5045493 -6.5045194 -6.5045194 -5.7618808 -5.7618808 -3.3046242 -3.3046242 -3.2771550 -3.2771550 -3.2564569 -3.2564569 -1.5118179 -1.5118179 -1.5106188 -1.5106188 -1.5072735 -1.5072735 -1.5043329 -1.5043329 -1.5038213 -1.5038213 -1.5031940 -1.5031940 -1.5021876 -1.5021876 -1.5003853 -1.5003853 -1.4985690 -1.4985690 -1.4969749 -1.4969749 -0.1230270 -0.1230270 -0.0296141 -0.0296141 0.2957528 0.2957528 0.3451606 0.3451606 0.4365269 0.4365269 0.4543500 0.4543500 0.4908859 0.4908859 0.4943617 0.4943617 0.5520527 0.5520527 0.6574437 0.6574437 0.7060841 0.7060841 0.7542983 0.7542983 0.8932881 0.8932881 0.9903374 0.9903374 1.0983100 1.0983100 1.1332199 1.1332199 1.2073345 1.2073345 1.3335454 1.3335454 1.4569550 1.4569550 1.5570738 1.5570738 1.6458178 1.6458178 1.7325758 1.7325758 1.7735666 1.7735666 1.8356346 1.8356346 1.9343471 1.9343471 1.9673075 1.9673075 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 90 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)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.35556 2754 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141997 -6.5141997 -6.5141754 -6.5141754 -6.5119834 -6.5119834 -6.5116659 -6.5116659 -6.5045495 -6.5045495 -6.5045175 -6.5045175 -5.7618769 -5.7618769 -3.3046953 -3.3046953 -3.2771486 -3.2771486 -3.2564511 -3.2564511 -1.5116538 -1.5116538 -1.5107214 -1.5107214 -1.5074745 -1.5074745 -1.5044303 -1.5044303 -1.5039613 -1.5039613 -1.5028474 -1.5028474 -1.5021205 -1.5021205 -1.5001291 -1.5001291 -1.4985827 -1.4985827 -1.4969717 -1.4969717 -0.1107316 -0.1107316 -0.0167656 -0.0167656 0.2781728 0.2781728 0.3316955 0.3316955 0.4346981 0.4346981 0.4522883 0.4522883 0.4878194 0.4878194 0.4948803 0.4948803 0.5575864 0.5575864 0.6570751 0.6570751 0.7124066 0.7124066 0.7620482 0.7620482 0.8882266 0.8882266 0.9801366 0.9801366 1.0760420 1.0760420 1.1174357 1.1174357 1.2011104 1.2011104 1.3229862 1.3229862 1.4632016 1.4632016 1.5352253 1.5352253 1.6579221 1.6579221 1.7213852 1.7213852 1.7726215 1.7726215 1.8714857 1.8714857 1.9515217 1.9515217 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) : 0.1 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 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.481 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.37778 2755 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142026 -6.5142026 -6.5141796 -6.5141796 -6.5119857 -6.5119857 -6.5116654 -6.5116654 -6.5045495 -6.5045495 -6.5045164 -6.5045164 -5.7618733 -5.7618733 -3.3047579 -3.3047579 -3.2771427 -3.2771427 -3.2564460 -3.2564460 -1.5115940 -1.5115940 -1.5106982 -1.5106982 -1.5076065 -1.5076065 -1.5045498 -1.5045498 -1.5040991 -1.5040991 -1.5024762 -1.5024762 -1.5019795 -1.5019795 -1.4998619 -1.4998619 -1.4985629 -1.4985629 -1.4969963 -1.4969963 -0.0985314 -0.0985314 -0.0039792 -0.0039792 0.2604093 0.2604093 0.3159501 0.3159501 0.4342967 0.4342967 0.4516896 0.4516896 0.4845313 0.4845313 0.4968226 0.4968226 0.5629331 0.5629331 0.6575162 0.6575162 0.7193775 0.7193775 0.7701170 0.7701170 0.8798080 0.8798080 0.9731513 0.9731513 1.0560420 1.0560420 1.1037190 1.1037190 1.1934635 1.1934635 1.3167964 1.3167964 1.4672307 1.4672307 1.5183650 1.5183650 1.6697682 1.6697682 1.7050876 1.7050876 1.7759268 1.7759268 1.8975221 1.8975221 1.9692030 1.9692030 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) : 0.1 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 15 704 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 90 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)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.40000 2756 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142129 -6.5142129 -6.5141841 -6.5141841 -6.5119823 -6.5119823 -6.5116639 -6.5116639 -6.5045476 -6.5045476 -6.5045136 -6.5045136 -5.7618702 -5.7618702 -3.3048128 -3.3048128 -3.2771374 -3.2771374 -3.2564414 -3.2564414 -1.5115903 -1.5115903 -1.5106202 -1.5106202 -1.5077242 -1.5077242 -1.5046749 -1.5046749 -1.5042169 -1.5042169 -1.5022643 -1.5022643 -1.5017493 -1.5017493 -1.4996613 -1.4996613 -1.4984908 -1.4984908 -1.4969870 -1.4969870 -0.0868136 -0.0868136 0.0083325 0.0083325 0.2436149 0.2436149 0.2994254 0.2994254 0.4337652 0.4337652 0.4530881 0.4530881 0.4820628 0.4820628 0.4986070 0.4986070 0.5678775 0.5678775 0.6583771 0.6583771 0.7268771 0.7268771 0.7776732 0.7776732 0.8697950 0.8697950 0.9676322 0.9676322 1.0385375 1.0385375 1.0942047 1.0942047 1.1829068 1.1829068 1.3161052 1.3161052 1.4614176 1.4614176 1.5138372 1.5138372 1.6750976 1.6750976 1.6931150 1.6931150 1.7805629 1.7805629 1.9138984 1.9138984 1.9715323 1.9715323 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) : 0.0 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 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.42222 2757 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142175 -6.5142175 -6.5141875 -6.5141875 -6.5119835 -6.5119835 -6.5116629 -6.5116629 -6.5045461 -6.5045461 -6.5045129 -6.5045129 -5.7618676 -5.7618676 -3.3048574 -3.3048574 -3.2771333 -3.2771333 -3.2564375 -3.2564375 -1.5116339 -1.5116339 -1.5105533 -1.5105533 -1.5077984 -1.5077984 -1.5047501 -1.5047501 -1.5043058 -1.5043058 -1.5021804 -1.5021804 -1.5015062 -1.5015062 -1.4994714 -1.4994714 -1.4984724 -1.4984724 -1.4969938 -1.4969938 -0.0760907 -0.0760907 0.0196104 0.0196104 0.2288071 0.2288071 0.2835526 0.2835526 0.4328102 0.4328102 0.4558498 0.4558498 0.4803065 0.4803065 0.5000139 0.5000139 0.5721983 0.5721983 0.6593892 0.6593892 0.7347630 0.7347630 0.7834952 0.7834952 0.8604948 0.8604948 0.9619924 0.9619924 1.0236887 1.0236887 1.0902507 1.0902507 1.1696713 1.1696713 1.3204426 1.3204426 1.4460671 1.4460671 1.5212215 1.5212215 1.6609333 1.6609333 1.6997865 1.6997865 1.7849452 1.7849452 1.9224913 1.9224913 1.9678319 1.9678319 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 92 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)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.44444 2758 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142262 -6.5141941 -6.5141941 -6.5119844 -6.5119844 -6.5116641 -6.5116641 -6.5045476 -6.5045476 -6.5045127 -6.5045127 -5.7618657 -5.7618657 -3.3048927 -3.3048927 -3.2771302 -3.2771302 -3.2564349 -3.2564349 -1.5117116 -1.5117116 -1.5104824 -1.5104824 -1.5079137 -1.5079137 -1.5048653 -1.5048653 -1.5044213 -1.5044213 -1.5021826 -1.5021826 -1.5012962 -1.5012962 -1.4993401 -1.4993401 -1.4984792 -1.4984792 -1.4969956 -1.4969956 -0.0670160 -0.0670160 0.0291408 0.0291408 0.2169004 0.2169004 0.2696960 0.2696960 0.4317900 0.4317900 0.4588683 0.4588683 0.4791254 0.4791254 0.5009943 0.5009943 0.5756762 0.5756762 0.6603307 0.6603307 0.7427726 0.7427726 0.7861645 0.7861645 0.8539679 0.8539679 0.9560001 0.9560001 1.0117798 1.0117798 1.0919902 1.0919902 1.1549381 1.1549381 1.3283585 1.3283585 1.4283139 1.4283139 1.5332814 1.5332814 1.6427867 1.6427867 1.7098508 1.7098508 1.7881919 1.7881919 1.9239400 1.9239400 1.9678267 1.9678267 1.9934629 1.9934629 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) : 0.1 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 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.46667 2759 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141954 -6.5141954 -6.5119811 -6.5119811 -6.5116647 -6.5116647 -6.5045488 -6.5045488 -6.5045109 -6.5045109 -5.7618643 -5.7618643 -3.3049160 -3.3049160 -3.2771275 -3.2771275 -3.2564324 -3.2564324 -1.5117458 -1.5117458 -1.5104202 -1.5104202 -1.5079844 -1.5079844 -1.5049650 -1.5049650 -1.5044541 -1.5044541 -1.5021650 -1.5021650 -1.5011287 -1.5011287 -1.4992886 -1.4992886 -1.4984718 -1.4984718 -1.4968891 -1.4968891 -0.0603395 -0.0603395 0.0361243 0.0361243 0.2086379 0.2086379 0.2592500 0.2592500 0.4310028 0.4310028 0.4612878 0.4612878 0.4784497 0.4784497 0.5015880 0.5015880 0.5781225 0.5781225 0.6610488 0.6610488 0.7502540 0.7502540 0.7852403 0.7852403 0.8509773 0.8509773 0.9506704 0.9506704 1.0033241 1.0033241 1.0983565 1.0983565 1.1401214 1.1401214 1.3378299 1.3378299 1.4121514 1.4121514 1.5460085 1.5460085 1.6262276 1.6262276 1.7181032 1.7181032 1.7901056 1.7901056 1.9218845 1.9218845 1.9680404 1.9680404 1.9916865 1.9916865 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) : 0.2 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 92 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)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37500 0.50000 0.48889 2760 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142354 -6.5142354 -6.5141958 -6.5141958 -6.5119791 -6.5119791 -6.5116646 -6.5116646 -6.5045485 -6.5045485 -6.5045092 -6.5045092 -5.7618637 -5.7618637 -3.3049278 -3.3049278 -3.2771263 -3.2771263 -3.2564312 -3.2564312 -1.5117558 -1.5117558 -1.5103878 -1.5103878 -1.5080090 -1.5080090 -1.5049915 -1.5049915 -1.5044548 -1.5044548 -1.5021400 -1.5021400 -1.5010359 -1.5010359 -1.4992386 -1.4992386 -1.4984672 -1.4984672 -1.4968651 -1.4968651 -0.0567745 -0.0567745 0.0398329 0.0398329 0.2044450 0.2044450 0.2535667 0.2535667 0.4305847 0.4305847 0.4626017 0.4626017 0.4781576 0.4781576 0.5018537 0.5018537 0.5793862 0.5793862 0.6614332 0.6614332 0.7554866 0.7554866 0.7828247 0.7828247 0.8503052 0.8503052 0.9474727 0.9474727 0.9989137 0.9989137 1.1068193 1.1068193 1.1275426 1.1275426 1.3453035 1.3453035 1.4013329 1.4013329 1.5553869 1.5553869 1.6150132 1.6150132 1.7227779 1.7227779 1.7908483 1.7908483 1.9201258 1.9201258 1.9664173 1.9664173 1.9955587 1.9955587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.2 + K-POINTS = 0.5) Maximum WALL clock time: 63.6119558811188 Maximum CPU time: 60.2900000000000