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 0.01410 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01410 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01058 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01058 0.00000 0.00000 0.00000 -0.01058 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01058 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 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274015E-01 3 3 3 1 0.523003E+00 0.645273E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145960E+00 -0.123295E+00 -0.671928E+00 -0.528780E+00 0.109297E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516342E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-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 0.109049E+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 0.196631E-01 -0.296846E-01 0.111057E-01 -0.124058E-01 0 2 0 1 -0.374651E-01 0.522360E-01 0.498497E-01 -0.420767E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95329 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04445 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07120 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 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 0.313916E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-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 0.251550E-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 0.426537E+00 -0.300568E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331931E-01 -0.641787E-01 0.215758E-01 -0.168578E-01 0 2 0 2 -0.902662E-01 0.173732E+00 0.391865E+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 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06281 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 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 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)) : 0.160 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= 0.04167 0.13636 0.28889 359 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141904 -6.5141689 -6.5141578 -6.5141533 -6.5119913 -6.5119859 -6.5116698 -6.5116640 -6.5045643 -6.5045534 -6.5045379 -6.5044879 -5.7618751 -5.7618720 -3.3044539 -3.3044484 -3.2771619 -3.2771590 -3.2564472 -3.2564469 -1.5124891 -1.5123651 -1.5108527 -1.5100133 -1.5072452 -1.5065146 -1.5047131 -1.5045907 -1.5039569 -1.5037538 -1.5033836 -1.5029326 -1.5025144 -1.5019499 -1.5012584 -1.5009752 -1.4992131 -1.4983058 -1.4971553 -1.4963910 -0.2301639 -0.0835447 -0.0129928 0.0015869 0.2644041 0.3112081 0.3332935 0.3707986 0.3890738 0.4058612 0.4565947 0.4827740 0.4891982 0.4969510 0.5044773 0.5134324 0.5343730 0.5509104 0.6367927 0.6615886 0.6997235 0.7111807 0.7191432 0.8248398 0.8894544 0.9278149 0.9648636 1.0450210 1.1105633 1.1734013 1.1869349 1.2103828 1.2888530 1.3286253 1.3945492 1.4334336 1.4788350 1.5018680 1.5489972 1.5512475 1.5885537 1.6209723 1.6395420 1.6428176 1.6819358 1.7405292 1.7954580 1.8141275 1.8431037 1.8752409 1.9126849 1.9297514 1.9428536 1.9772231 1.9897678 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2355.955 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.31111 360 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141909 -6.5141756 -6.5141659 -6.5141624 -6.5119894 -6.5119853 -6.5116681 -6.5116625 -6.5045617 -6.5045503 -6.5045354 -6.5044913 -5.7618704 -5.7618675 -3.3045347 -3.3045286 -3.2771543 -3.2771516 -3.2564406 -3.2564401 -1.5121828 -1.5121020 -1.5108692 -1.5101934 -1.5073733 -1.5066821 -1.5042430 -1.5041517 -1.5040628 -1.5037624 -1.5035305 -1.5030910 -1.5024728 -1.5019316 -1.5009913 -1.5006752 -1.4991427 -1.4983292 -1.4970866 -1.4964278 -0.2164801 -0.0736601 -0.0042045 0.0110080 0.2758163 0.2959973 0.3376597 0.3673397 0.3886528 0.3930540 0.4517724 0.4781511 0.4861640 0.4927984 0.5012698 0.5114503 0.5303680 0.5501951 0.6384458 0.6569956 0.6869754 0.7068408 0.7190009 0.8148825 0.8723252 0.9166902 0.9544712 1.0371831 1.0919373 1.1634210 1.1840646 1.2212348 1.2891017 1.3188032 1.3904111 1.4356451 1.4855901 1.5048633 1.5476284 1.5498023 1.5802943 1.6046790 1.6213459 1.6426550 1.7174278 1.7286585 1.7766189 1.8147126 1.8626372 1.8827541 1.9041823 1.9368216 1.9656716 1.9696702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.33333 361 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141945 -6.5141831 -6.5141748 -6.5141717 -6.5119881 -6.5119850 -6.5116672 -6.5116616 -6.5045603 -6.5045471 -6.5045332 -6.5044937 -5.7618660 -5.7618633 -3.3046114 -3.3046048 -3.2771470 -3.2771448 -3.2564343 -3.2564336 -1.5119716 -1.5119224 -1.5108514 -1.5103703 -1.5074905 -1.5068515 -1.5042746 -1.5041988 -1.5039710 -1.5035931 -1.5033176 -1.5030765 -1.5024205 -1.5019242 -1.5007234 -1.5004157 -1.4990662 -1.4983428 -1.4970191 -1.4964289 -0.2019718 -0.0642095 0.0044418 0.0204991 0.2720387 0.2929211 0.3438236 0.3643410 0.3728633 0.3952280 0.4433979 0.4739103 0.4824967 0.4905363 0.4975073 0.5098770 0.5263899 0.5493286 0.6404096 0.6543322 0.6785450 0.7048250 0.7211653 0.8016571 0.8583700 0.9025255 0.9422877 1.0336288 1.0709964 1.1600073 1.1867515 1.2339527 1.2770757 1.3165999 1.3927732 1.4325012 1.4895093 1.5067628 1.5409978 1.5457673 1.5692750 1.5904546 1.6138104 1.6474097 1.6983780 1.7576756 1.7739066 1.7959191 1.8676472 1.8757966 1.9053578 1.9481105 1.9550224 1.9960569 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.35556 362 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5141850 -6.5141839 -6.5141784 -6.5119881 -6.5119850 -6.5116655 -6.5116593 -6.5045578 -6.5045433 -6.5045300 -6.5044960 -5.7618616 -5.7618596 -3.3046796 -3.3046758 -3.2771407 -3.2771380 -3.2564278 -3.2564277 -1.5119127 -1.5117291 -1.5107780 -1.5105266 -1.5076070 -1.5069820 -1.5043825 -1.5042986 -1.5040928 -1.5037410 -1.5027854 -1.5026713 -1.5023535 -1.5018899 -1.5004561 -1.5001535 -1.4989877 -1.4983362 -1.4969590 -1.4964405 -0.1867146 -0.0558509 0.0127776 0.0298277 0.2553171 0.3040798 0.3410722 0.3547695 0.3730759 0.3940259 0.4346525 0.4698760 0.4783862 0.4883985 0.4938805 0.5086357 0.5230413 0.5482914 0.6424925 0.6529305 0.6745536 0.7054313 0.7241450 0.7865019 0.8473911 0.8862892 0.9289845 1.0343972 1.0483325 1.1627503 1.1936199 1.2480665 1.2560954 1.3220386 1.3963145 1.4245128 1.4870812 1.5067920 1.5328358 1.5413576 1.5529043 1.5874487 1.6184744 1.6528889 1.6778311 1.7404977 1.7749428 1.8136099 1.8550605 1.8685466 1.8988336 1.9387488 1.9830091 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.37778 363 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5141950 -6.5141907 -6.5141839 -6.5119875 -6.5119856 -6.5116643 -6.5116582 -6.5045562 -6.5045401 -6.5045282 -6.5044977 -5.7618579 -5.7618561 -3.3047421 -3.3047395 -3.2771342 -3.2771322 -3.2564226 -3.2564220 -1.5119095 -1.5116174 -1.5106882 -1.5105852 -1.5077142 -1.5071465 -1.5045131 -1.5043986 -1.5042496 -1.5038898 -1.5023709 -1.5023367 -1.5022078 -1.5018264 -1.5002158 -1.4999375 -1.4989052 -1.4983355 -1.4969223 -1.4964517 -0.1708083 -0.0495055 0.0207593 0.0386916 0.2410018 0.3141450 0.3244740 0.3529071 0.3795088 0.3893381 0.4295169 0.4647274 0.4741353 0.4858074 0.4909143 0.5067124 0.5214369 0.5470726 0.6445530 0.6523465 0.6741985 0.7081730 0.7275328 0.7711988 0.8385285 0.8690029 0.9159612 1.0250760 1.0390135 1.1699674 1.2034243 1.2331023 1.2634289 1.3296919 1.3935662 1.4184108 1.4759957 1.4977374 1.5292100 1.5399337 1.5418894 1.5930332 1.6285121 1.6520246 1.6642633 1.7235325 1.7554246 1.8268405 1.8377927 1.8693099 1.9007561 1.9310777 1.9831556 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.13636 0.40000 364 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142127 -6.5142029 -6.5141980 -6.5141875 -6.5119872 -6.5119865 -6.5116634 -6.5116548 -6.5045547 -6.5045370 -6.5045258 -6.5044994 -5.7618545 -5.7618532 -3.3047960 -3.3047943 -3.2771291 -3.2771265 -3.2564181 -3.2564172 -1.5119521 -1.5116246 -1.5106151 -1.5105362 -1.5078003 -1.5072220 -1.5046219 -1.5044877 -1.5044104 -1.5040647 -1.5023044 -1.5021330 -1.5018896 -1.5016659 -1.4999472 -1.4997415 -1.4988258 -1.4983492 -1.4968616 -1.4964729 -0.1543866 -0.0462739 0.0285238 0.0466931 0.2307983 0.3050734 0.3205460 0.3554240 0.3737226 0.3951871 0.4283904 0.4583638 0.4696783 0.4827650 0.4886244 0.5032002 0.5222346 0.5456393 0.6464639 0.6523525 0.6764635 0.7124803 0.7309495 0.7572824 0.8308770 0.8516545 0.9049555 1.0021197 1.0468927 1.1798753 1.2066753 1.2192538 1.2797485 1.3369357 1.3819972 1.4170476 1.4595876 1.4827276 1.5180340 1.5436363 1.5487428 1.6021757 1.6342413 1.6405585 1.6680876 1.7071491 1.7373329 1.8092794 1.8376426 1.8564192 1.8971884 1.9513708 1.9757627 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.42222 365 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142179 -6.5142077 -6.5142060 -6.5141970 -6.5119890 -6.5119864 -6.5116645 -6.5116559 -6.5045532 -6.5045375 -6.5045234 -6.5045012 -5.7618519 -5.7618509 -3.3048412 -3.3048399 -3.2771247 -3.2771227 -3.2564138 -3.2564136 -1.5119872 -1.5116982 -1.5105514 -1.5104497 -1.5078754 -1.5073798 -1.5047221 -1.5045607 -1.5045419 -1.5042073 -1.5022732 -1.5020776 -1.5015682 -1.5014401 -1.4997707 -1.4996110 -1.4987517 -1.4984027 -1.4968135 -1.4965313 -0.1376310 -0.0471013 0.0362464 0.0533322 0.2252269 0.2870432 0.3211746 0.3555444 0.3692320 0.4063642 0.4291537 0.4515794 0.4647988 0.4790122 0.4869785 0.4987148 0.5246692 0.5439685 0.6481165 0.6526954 0.6804337 0.7174335 0.7334518 0.7467407 0.8232231 0.8354836 0.8977968 0.9801184 1.0575285 1.1816484 1.1959811 1.2312976 1.2969018 1.3390498 1.3724836 1.4109681 1.4426658 1.4688953 1.5086640 1.5510862 1.5597639 1.6106995 1.6180279 1.6512608 1.6728271 1.6930493 1.7216910 1.7884328 1.8340412 1.8479815 1.8846842 1.9443603 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) : 0.1 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 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.44444 366 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142166 -6.5142149 -6.5142010 -6.5119909 -6.5119895 -6.5116634 -6.5116565 -6.5045533 -6.5045375 -6.5045223 -6.5045061 -5.7618497 -5.7618491 -3.3048759 -3.3048751 -3.2771216 -3.2771195 -3.2564118 -3.2564110 -1.5120451 -1.5118436 -1.5104916 -1.5103974 -1.5079127 -1.5074859 -1.5048167 -1.5046744 -1.5046071 -1.5043437 -1.5022584 -1.5020662 -1.5013391 -1.5012564 -1.4996259 -1.4995046 -1.4987212 -1.4984426 -1.4968088 -1.4965594 -0.1207897 -0.0523201 0.0438324 0.0580423 0.2241835 0.2706582 0.3194397 0.3449405 0.3787229 0.4174654 0.4298130 0.4456937 0.4597266 0.4739525 0.4859819 0.4943906 0.5277894 0.5420306 0.6494497 0.6531184 0.6855100 0.7194744 0.7341170 0.7436189 0.8134534 0.8229872 0.8958571 0.9596264 1.0705029 1.1613805 1.2074815 1.2448558 1.3144817 1.3309208 1.3735791 1.3975412 1.4257530 1.4583070 1.5066539 1.5557589 1.5729256 1.6016104 1.6225052 1.6534483 1.6755743 1.6885897 1.7101100 1.7681503 1.8225763 1.8500050 1.8745678 1.9285583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.13636 0.46667 367 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142244 -6.5142218 -6.5142199 -6.5142088 -6.5119913 -6.5119854 -6.5116593 -6.5116577 -6.5045504 -6.5045371 -6.5045201 -6.5045055 -5.7618484 -5.7618480 -3.3049001 -3.3048989 -3.2771181 -3.2771174 -3.2564100 -3.2564087 -1.5120335 -1.5119334 -1.5104260 -1.5103545 -1.5079233 -1.5076650 -1.5048599 -1.5047376 -1.5046537 -1.5044453 -1.5022123 -1.5020395 -1.5011547 -1.5011167 -1.4994940 -1.4994111 -1.4986326 -1.4984177 -1.4967525 -1.4966059 -0.1042044 -0.0615215 0.0507488 0.0603055 0.2270490 0.2565450 0.3179874 0.3348716 0.3904539 0.4240438 0.4300108 0.4440156 0.4551570 0.4672302 0.4855742 0.4911226 0.5310433 0.5398179 0.6504074 0.6534449 0.6912840 0.7144427 0.7383949 0.7453058 0.8020428 0.8154267 0.8992937 0.9413781 1.0855222 1.1405213 1.2197609 1.2562718 1.3182067 1.3335054 1.3788063 1.3822777 1.4099030 1.4489932 1.5121449 1.5529661 1.5862305 1.5969312 1.6278981 1.6438304 1.6759754 1.6971153 1.7044451 1.7488768 1.8126304 1.8512064 1.8719709 1.9135945 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= 0.04167 0.13636 0.48889 368 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142225 -6.5142212 -6.5142153 -6.5119912 -6.5119857 -6.5116616 -6.5116587 -6.5045467 -6.5045369 -6.5045212 -6.5045060 -5.7618475 -5.7618475 -3.3049113 -3.3049113 -3.2771170 -3.2771166 -3.2564080 -3.2564077 -1.5120499 -1.5119993 -1.5104391 -1.5103628 -1.5079026 -1.5077744 -1.5048109 -1.5047347 -1.5046439 -1.5045226 -1.5021913 -1.5020469 -1.5010607 -1.5010412 -1.4994818 -1.4994144 -1.4985634 -1.4984582 -1.4967069 -1.4966514 -0.0883453 -0.0738428 0.0560827 0.0599187 0.2324518 0.2456854 0.3178572 0.3284765 0.4004928 0.4191773 0.4340695 0.4483813 0.4520670 0.4597413 0.4855696 0.4893275 0.5340496 0.5374005 0.6509114 0.6536056 0.6969993 0.7078832 0.7432385 0.7467864 0.7941414 0.8114712 0.9061471 0.9272515 1.1023294 1.1207560 1.2282123 1.2625004 1.3109159 1.3508464 1.3666587 1.3816693 1.4009489 1.4424508 1.5203168 1.5449351 1.5928172 1.6040665 1.6240004 1.6373838 1.6750331 1.7008019 1.7130551 1.7309792 1.8071109 1.8495488 1.8763752 1.9023536 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 94 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.00000 369 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140970 -6.5140489 -6.5140468 -6.5119936 -6.5119886 -6.5116796 -6.5116761 -6.5045849 -6.5045807 -6.5045675 -6.5044690 -5.7619185 -5.7619137 -3.3037015 -3.3036929 -3.2772331 -3.2772299 -3.2565127 -3.2565094 -1.5164416 -1.5159063 -1.5102754 -1.5101510 -1.5090098 -1.5077735 -1.5055228 -1.5046873 -1.5034859 -1.5033253 -1.5027767 -1.5022917 -1.5020585 -1.5018258 -1.5013232 -1.5010063 -1.4996190 -1.4983565 -1.4975908 -1.4964434 -0.3149115 -0.1724183 -0.0735981 -0.0623990 0.1783230 0.2525115 0.3180459 0.3657097 0.4426791 0.4812522 0.4965993 0.4982461 0.5126430 0.5154613 0.5239990 0.5430565 0.5542028 0.5597324 0.7041617 0.7628191 0.7828263 0.8854212 0.9110915 0.9233946 1.0352117 1.0491656 1.1229139 1.1316033 1.1674436 1.2286145 1.2545225 1.3084214 1.3456057 1.3560158 1.3805983 1.4017977 1.4180022 1.4827785 1.4877091 1.4950348 1.5171347 1.5223140 1.5445432 1.5795587 1.6229617 1.6373139 1.6627048 1.6917762 1.7036581 1.8391809 1.8578538 1.9205502 1.9459045 1.9926785 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.02222 370 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5140934 -6.5140487 -6.5140468 -6.5119934 -6.5119888 -6.5116787 -6.5116726 -6.5045826 -6.5045800 -6.5045675 -6.5044688 -5.7619181 -5.7619133 -3.3037067 -3.3036986 -3.2772324 -3.2772290 -3.2565119 -3.2565088 -1.5163941 -1.5158006 -1.5102214 -1.5100871 -1.5090119 -1.5077901 -1.5055418 -1.5046939 -1.5034667 -1.5032859 -1.5027451 -1.5022925 -1.5020472 -1.5018311 -1.5013203 -1.5010306 -1.4996136 -1.4983544 -1.4975748 -1.4964410 -0.3143800 -0.1719308 -0.0731670 -0.0619699 0.1788725 0.2529980 0.3184743 0.3658201 0.4428704 0.4804778 0.4969319 0.4986192 0.5125136 0.5152163 0.5241373 0.5426241 0.5540862 0.5597827 0.7040552 0.7585044 0.7829945 0.8843451 0.9076345 0.9235146 1.0288991 1.0419015 1.1235928 1.1374851 1.1671994 1.2304565 1.2590786 1.3135973 1.3404939 1.3524117 1.3804195 1.4020057 1.4182414 1.4766891 1.4875531 1.4949550 1.5089394 1.5271329 1.5563340 1.5835428 1.6191809 1.6358699 1.6763608 1.6811357 1.7133523 1.8389254 1.8651011 1.9197197 1.9417480 1.9828560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.04444 371 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5140969 -6.5140535 -6.5140506 -6.5119940 -6.5119878 -6.5116797 -6.5116735 -6.5045822 -6.5045817 -6.5045667 -6.5044691 -5.7619170 -5.7619123 -3.3037242 -3.3037161 -3.2772306 -3.2772274 -3.2565104 -3.2565077 -1.5162916 -1.5157139 -1.5101218 -1.5099500 -1.5090742 -1.5078285 -1.5056216 -1.5047721 -1.5034465 -1.5032555 -1.5027514 -1.5022970 -1.5020811 -1.5019416 -1.5013640 -1.5010734 -1.4996165 -1.4983488 -1.4975660 -1.4964155 -0.3127862 -0.1704706 -0.0718758 -0.0606845 0.1805197 0.2544549 0.3197539 0.3661418 0.4434356 0.4784705 0.4974905 0.4996932 0.5122093 0.5145183 0.5245148 0.5411752 0.5537733 0.5599028 0.7035831 0.7467719 0.7834605 0.8777560 0.9012728 0.9242563 1.0117266 1.0224631 1.1253155 1.1531307 1.1663568 1.2335804 1.2733948 1.3194056 1.3280610 1.3501142 1.3731306 1.4041718 1.4238227 1.4642529 1.4730519 1.5045810 1.5098978 1.5266942 1.5720719 1.5895232 1.6257719 1.6379445 1.6730233 1.6895963 1.7318443 1.8481228 1.8759848 1.9151823 1.9249107 1.9828126 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 95 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.06667 372 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141026 -6.5140580 -6.5140564 -6.5119933 -6.5119873 -6.5116792 -6.5116743 -6.5045809 -6.5045803 -6.5045671 -6.5044697 -5.7619154 -5.7619108 -3.3037533 -3.3037450 -3.2772278 -3.2772247 -3.2565079 -3.2565056 -1.5161295 -1.5155768 -1.5098616 -1.5097693 -1.5091839 -1.5079465 -1.5057167 -1.5048853 -1.5033915 -1.5031969 -1.5027262 -1.5023092 -1.5021443 -1.5020071 -1.5014181 -1.5011688 -1.4996035 -1.4983403 -1.4975498 -1.4964075 -0.3101314 -0.1680415 -0.0697302 -0.0585487 0.1832578 0.2568770 0.3218704 0.3666435 0.4443562 0.4757379 0.4980486 0.5007629 0.5117083 0.5137671 0.5250499 0.5382943 0.5533782 0.5600691 0.7019936 0.7309571 0.7841328 0.8604467 0.8995453 0.9256303 0.9872920 0.9953862 1.1274438 1.1570116 1.1818428 1.2362521 1.2927667 1.3014540 1.3319376 1.3400623 1.3674230 1.4134624 1.4288188 1.4468509 1.4784723 1.5006454 1.5066888 1.5354460 1.5762445 1.5970147 1.6401901 1.6487463 1.6781250 1.6916844 1.7658204 1.8627671 1.8826319 1.8997278 1.9142726 1.9836738 1.9917118 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 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= 0.04167 0.18182 0.08889 373 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141076 -6.5140645 -6.5140615 -6.5119920 -6.5119876 -6.5116790 -6.5116738 -6.5045794 -6.5045786 -6.5045660 -6.5044697 -5.7619131 -5.7619085 -3.3037929 -3.3037852 -3.2772239 -3.2772209 -3.2565044 -3.2565023 -1.5159293 -1.5153655 -1.5095751 -1.5095001 -1.5092971 -1.5080516 -1.5058216 -1.5050034 -1.5033132 -1.5031406 -1.5026974 -1.5023211 -1.5022255 -1.5020906 -1.5015065 -1.5012593 -1.4995859 -1.4983292 -1.4975184 -1.4963797 -0.3064184 -0.1646510 -0.0667393 -0.0555726 0.1870756 0.2602553 0.3247983 0.3672759 0.4456004 0.4725729 0.4986769 0.5009285 0.5101389 0.5141326 0.5256466 0.5334347 0.5530129 0.5602296 0.6959822 0.7173493 0.7847832 0.8363188 0.9013160 0.9269497 0.9590620 0.9645275 1.1291154 1.1466591 1.2097242 1.2408617 1.2785778 1.3082154 1.3209250 1.3329320 1.3698282 1.4169410 1.4315144 1.4493654 1.4801342 1.5037416 1.5060629 1.5473614 1.5679261 1.6036185 1.6530721 1.6596777 1.6835166 1.7241222 1.8047129 1.8470870 1.8865184 1.9014961 1.9137916 1.9723734 1.9797883 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 95 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.11111 374 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141283 -6.5141133 -6.5140724 -6.5140683 -6.5119894 -6.5119889 -6.5116753 -6.5116728 -6.5045770 -6.5045747 -6.5045646 -6.5044703 -5.7619102 -5.7619058 -3.3038422 -3.3038353 -3.2772193 -3.2772160 -3.2564999 -3.2564980 -1.5156595 -1.5150758 -1.5094324 -1.5091935 -1.5091499 -1.5082254 -1.5059236 -1.5051279 -1.5031957 -1.5030897 -1.5025988 -1.5023381 -1.5023289 -1.5021513 -1.5015848 -1.5013727 -1.4995399 -1.4983482 -1.4974770 -1.4963735 -0.3016509 -0.1603107 -0.0629189 -0.0517714 0.1919575 0.2645763 0.3285004 0.3679640 0.4471236 0.4690610 0.4993138 0.4999044 0.5070062 0.5155208 0.5256746 0.5269229 0.5527391 0.5603170 0.6821776 0.7120747 0.7844538 0.8103207 0.9043332 0.9208056 0.9304959 0.9384069 1.1249338 1.1349628 1.2259293 1.2562426 1.2650196 1.2864330 1.3114056 1.3400833 1.3733655 1.4078810 1.4467855 1.4576070 1.4738553 1.5081438 1.5295048 1.5565555 1.5633297 1.6000206 1.6446566 1.6834280 1.7212273 1.7597146 1.8159257 1.8438920 1.8855809 1.8866823 1.9363956 1.9648735 1.9652720 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 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.13333 375 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141316 -6.5141222 -6.5140803 -6.5140785 -6.5119902 -6.5119872 -6.5116751 -6.5116724 -6.5045755 -6.5045729 -6.5045619 -6.5044729 -5.7619069 -5.7619026 -3.3039012 -3.3038942 -3.2772139 -3.2772106 -3.2564949 -3.2564930 -1.5153397 -1.5147985 -1.5095762 -1.5087846 -1.5087348 -1.5084207 -1.5060620 -1.5052730 -1.5031539 -1.5030118 -1.5025306 -1.5024443 -1.5023424 -1.5022581 -1.5016779 -1.5015031 -1.4995065 -1.4983372 -1.4974280 -1.4964015 -0.2958345 -0.1550370 -0.0582896 -0.0471658 0.1978819 0.2698214 0.3329228 0.3686050 0.4488611 0.4651300 0.4971526 0.4991528 0.5021290 0.5162730 0.5191092 0.5268384 0.5525387 0.5602422 0.6669199 0.7109602 0.7747768 0.7927772 0.8922928 0.8973921 0.9101046 0.9367543 1.1044023 1.1328255 1.2272953 1.2448222 1.2630321 1.2805246 1.3090050 1.3393929 1.3771055 1.4013682 1.4546784 1.4722539 1.4744301 1.5154567 1.5436880 1.5626494 1.5852557 1.5923551 1.6418054 1.7156276 1.7609934 1.7844353 1.7934006 1.8620603 1.8772195 1.8871373 1.9373238 1.9602040 1.9660570 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)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.15556 376 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141351 -6.5141291 -6.5140881 -6.5140866 -6.5119895 -6.5119866 -6.5116732 -6.5116713 -6.5045740 -6.5045697 -6.5045589 -6.5044740 -5.7619030 -5.7618989 -3.3039674 -3.3039611 -3.2772075 -3.2772041 -3.2564891 -3.2564875 -1.5149526 -1.5144603 -1.5097349 -1.5086110 -1.5082597 -1.5082357 -1.5061876 -1.5054226 -1.5031660 -1.5028579 -1.5026153 -1.5024887 -1.5023618 -1.5022466 -1.5018147 -1.5016077 -1.4994593 -1.4983258 -1.4973771 -1.4963958 -0.2889762 -0.1488524 -0.0528804 -0.0417846 0.2048207 0.2759667 0.3379921 0.3690604 0.4507296 0.4606194 0.4855274 0.4964741 0.5012977 0.5119734 0.5190379 0.5269132 0.5523733 0.5599514 0.6544639 0.7110008 0.7506378 0.7897381 0.8602789 0.8680800 0.9136676 0.9391087 1.0788136 1.1294900 1.2180834 1.2308611 1.2530202 1.2629307 1.3193541 1.3514640 1.3788166 1.3941925 1.4578162 1.4767954 1.4999399 1.5071711 1.5528289 1.5709666 1.6020404 1.6219642 1.6439742 1.7358617 1.7644827 1.7986978 1.8175576 1.8487498 1.8633227 1.9126375 1.9347255 1.9570123 1.9642683 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.17778 377 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141369 -6.5141324 -6.5140960 -6.5140914 -6.5119855 -6.5119853 -6.5116710 -6.5116670 -6.5045729 -6.5045648 -6.5045524 -6.5044743 -5.7618987 -5.7618948 -3.3040387 -3.3040342 -3.2772000 -3.2771964 -3.2564822 -3.2564807 -1.5144411 -1.5140819 -1.5098812 -1.5087987 -1.5077200 -1.5076406 -1.5062855 -1.5055463 -1.5032179 -1.5027637 -1.5026506 -1.5025159 -1.5023859 -1.5020795 -1.5019792 -1.5016263 -1.4994236 -1.4982771 -1.4972977 -1.4963512 -0.2810858 -0.1417868 -0.0467307 -0.0356644 0.2127381 0.2829814 0.3436008 0.3691277 0.4524288 0.4554144 0.4662609 0.4939149 0.5011214 0.5090780 0.5196124 0.5261181 0.5522034 0.5594180 0.6456944 0.7113258 0.7264145 0.7867096 0.8283701 0.8423708 0.9177221 0.9413255 1.0518994 1.1215810 1.1983818 1.2243998 1.2390726 1.2529631 1.3050597 1.3632271 1.3878578 1.4051827 1.4600265 1.4810643 1.4847198 1.5344859 1.5568404 1.5828322 1.6310216 1.6450634 1.6618739 1.7182059 1.7728444 1.8139711 1.8321051 1.8462677 1.8594402 1.9214097 1.9439318 1.9544664 1.9737705 1.9968759 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.20000 378 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141476 -6.5141395 -6.5141065 -6.5141038 -6.5119893 -6.5119831 -6.5116687 -6.5116659 -6.5045696 -6.5045617 -6.5045472 -6.5044770 -5.7618942 -5.7618904 -3.3041173 -3.3041126 -3.2771924 -3.2771893 -3.2564749 -3.2564738 -1.5140219 -1.5137195 -1.5101128 -1.5090623 -1.5071220 -1.5070521 -1.5064497 -1.5057128 -1.5033326 -1.5029459 -1.5026360 -1.5024713 -1.5023891 -1.5021438 -1.5019005 -1.5016171 -1.4993895 -1.4982656 -1.4972888 -1.4963732 -0.2721756 -0.1338825 -0.0398957 -0.0288558 0.2215861 0.2908166 0.3495505 0.3684721 0.4434548 0.4481666 0.4548769 0.4913553 0.4998659 0.5078946 0.5194247 0.5238480 0.5519960 0.5586097 0.6402216 0.7035329 0.7133538 0.7785464 0.7978132 0.8243718 0.9209415 0.9421488 1.0258123 1.1085339 1.1771388 1.2188347 1.2244848 1.2481363 1.2906947 1.3507015 1.3967563 1.4393775 1.4565839 1.4702203 1.4894000 1.5556369 1.5623928 1.6059951 1.6467529 1.6567597 1.6876624 1.7081480 1.7780820 1.7991658 1.8250739 1.8608925 1.8790043 1.9289117 1.9490584 1.9569294 1.9822521 1.9970532 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.18182 0.22222 379 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141603 -6.5141448 -6.5141199 -6.5141158 -6.5119897 -6.5119835 -6.5116702 -6.5116653 -6.5045692 -6.5045587 -6.5045460 -6.5044804 -5.7618895 -5.7618859 -3.3042001 -3.3041943 -3.2771844 -3.2771820 -3.2564685 -3.2564669 -1.5135984 -1.5133820 -1.5103096 -1.5093188 -1.5066986 -1.5065167 -1.5063893 -1.5058953 -1.5034725 -1.5031510 -1.5028405 -1.5024514 -1.5023263 -1.5022208 -1.5017171 -1.5016261 -1.4993426 -1.4982731 -1.4972580 -1.4963982 -0.2622619 -0.1251964 -0.0324497 -0.0214197 0.2313009 0.2994057 0.3552197 0.3666482 0.4201787 0.4394266 0.4565228 0.4888341 0.4976527 0.5075279 0.5177719 0.5203850 0.5517265 0.5573832 0.6372834 0.6860644 0.7139090 0.7639446 0.7694258 0.8157030 0.9220507 0.9400805 1.0029852 1.0920829 1.1560684 1.2053220 1.2218089 1.2403764 1.2805878 1.3403024 1.4040343 1.4253159 1.4662303 1.4877858 1.5059915 1.5617561 1.5704794 1.6312545 1.6462334 1.6612911 1.6933542 1.7274396 1.7762836 1.8037099 1.8099749 1.8603109 1.9033557 1.9272729 1.9542309 1.9721990 1.9837567 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 95 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.24444 380 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141702 -6.5141508 -6.5141353 -6.5141318 -6.5119899 -6.5119864 -6.5116698 -6.5116650 -6.5045683 -6.5045579 -6.5045434 -6.5044842 -5.7618847 -5.7618812 -3.3042852 -3.3042793 -3.2771767 -3.2771744 -3.2564618 -3.2564605 -1.5131888 -1.5130182 -1.5105119 -1.5096037 -1.5068530 -1.5061523 -1.5058568 -1.5058278 -1.5036388 -1.5033771 -1.5030982 -1.5025538 -1.5024274 -1.5020644 -1.5016063 -1.5014675 -1.4992948 -1.4982768 -1.4972430 -1.4964392 -0.2513654 -0.1158079 -0.0244961 -0.0134340 0.2417933 0.3086121 0.3556524 0.3660965 0.3998125 0.4282522 0.4578495 0.4862618 0.4949759 0.5068395 0.5127519 0.5180873 0.5513381 0.5554199 0.6361542 0.6723946 0.7146710 0.7441117 0.7477328 0.8120284 0.9183526 0.9343410 0.9862144 1.0745659 1.1367767 1.1899225 1.2207420 1.2306774 1.2769557 1.3328996 1.4013286 1.4116244 1.4727348 1.4987577 1.5393800 1.5637876 1.5774990 1.6300316 1.6439799 1.6667937 1.7087614 1.7289090 1.7845617 1.7895801 1.8437128 1.8506389 1.9064045 1.9207873 1.9638904 1.9828787 1.9965501 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 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= 0.04167 0.18182 0.26667 381 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141816 -6.5141596 -6.5141479 -6.5141467 -6.5119913 -6.5119861 -6.5116696 -6.5116645 -6.5045676 -6.5045559 -6.5045398 -6.5044881 -5.7618799 -5.7618766 -3.3043704 -3.3043648 -3.2771691 -3.2771667 -3.2564548 -3.2564539 -1.5128179 -1.5126768 -1.5107125 -1.5098441 -1.5070352 -1.5063462 -1.5052808 -1.5052324 -1.5038270 -1.5035863 -1.5032902 -1.5027597 -1.5024100 -1.5019900 -1.5014521 -1.5012347 -1.4992469 -1.4982840 -1.4971991 -1.4964540 -0.2395131 -0.1058297 -0.0161776 -0.0049943 0.2529229 0.3179368 0.3433400 0.3709959 0.3867517 0.4145097 0.4584641 0.4832753 0.4921133 0.5038469 0.5077418 0.5159738 0.5507033 0.5524838 0.6362807 0.6626902 0.7129443 0.7244823 0.7344201 0.8093736 0.9064837 0.9272224 0.9758918 1.0576228 1.1204481 1.1765175 1.2037759 1.2358882 1.2769129 1.3253433 1.3832152 1.4186571 1.4778871 1.5064761 1.5512457 1.5626635 1.5912529 1.6292912 1.6490194 1.6559602 1.7065005 1.7438248 1.7707367 1.8170782 1.8342276 1.8906180 1.8962507 1.9167310 1.9645777 1.9810139 1.9856960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.04167 0.18182 0.28889 382 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141904 -6.5141660 -6.5141577 -6.5141530 -6.5119918 -6.5119870 -6.5116687 -6.5116644 -6.5045663 -6.5045539 -6.5045367 -6.5044909 -5.7618751 -5.7618721 -3.3044540 -3.3044480 -3.2771622 -3.2771589 -3.2564478 -3.2564468 -1.5124732 -1.5123718 -1.5108508 -1.5100647 -1.5071971 -1.5065302 -1.5046986 -1.5045914 -1.5040060 -1.5037356 -1.5034629 -1.5029355 -1.5024143 -1.5019459 -1.5012329 -1.5009673 -1.4991844 -1.4983269 -1.4971379 -1.4964500 -0.2267395 -0.0954237 -0.0076915 0.0037866 0.2643992 0.3188688 0.3328350 0.3757493 0.3803278 0.3991170 0.4576367 0.4792828 0.4891212 0.4982944 0.5047891 0.5135537 0.5479084 0.5504221 0.6372648 0.6563751 0.7005437 0.7175539 0.7273551 0.8057173 0.8896095 0.9186175 0.9688096 1.0422879 1.1071505 1.1654912 1.1859072 1.2453768 1.2751112 1.3161872 1.3742645 1.4246336 1.4811345 1.5120034 1.5407788 1.5645884 1.5972451 1.6183967 1.6554082 1.6746617 1.6895661 1.7345223 1.7968830 1.8107850 1.8467780 1.8841797 1.9177503 1.9364657 1.9552138 1.9710954 1.9819775 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 94 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.31111 383 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141909 -6.5141761 -6.5141673 -6.5141641 -6.5119906 -6.5119855 -6.5116684 -6.5116621 -6.5045632 -6.5045505 -6.5045322 -6.5044928 -5.7618703 -5.7618676 -3.3045347 -3.3045290 -3.2771542 -3.2771517 -3.2564406 -3.2564401 -1.5121752 -1.5120759 -1.5109048 -1.5102660 -1.5073351 -1.5066969 -1.5042031 -1.5041869 -1.5040817 -1.5037712 -1.5036347 -1.5031281 -1.5023775 -1.5018901 -1.5009651 -1.5006815 -1.4991235 -1.4983672 -1.4970730 -1.4964543 -0.2130892 -0.0848313 0.0007015 0.0127788 0.2750268 0.3006026 0.3410578 0.3723296 0.3770210 0.3893380 0.4538733 0.4746438 0.4858556 0.4938663 0.5013543 0.5110497 0.5430463 0.5494991 0.6387942 0.6526571 0.6875188 0.7133992 0.7270268 0.7997723 0.8730227 0.9070899 0.9618077 1.0295733 1.0951573 1.1548174 1.1755688 1.2561503 1.2652156 1.3117867 1.3728256 1.4278470 1.4810035 1.5112309 1.5349825 1.5625686 1.5887845 1.6141509 1.6549543 1.6632981 1.7118067 1.7314425 1.7848559 1.8265008 1.8557805 1.8825474 1.9240764 1.9344043 1.9630219 1.9745201 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.33333 384 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141798 -6.5141717 -6.5141714 -6.5119882 -6.5119845 -6.5116657 -6.5116596 -6.5045609 -6.5045470 -6.5045277 -6.5044941 -5.7618658 -5.7618634 -3.3046102 -3.3046049 -3.2771469 -3.2771442 -3.2564339 -3.2564336 -1.5119245 -1.5119011 -1.5108577 -1.5104074 -1.5074514 -1.5068278 -1.5043122 -1.5041429 -1.5040274 -1.5035488 -1.5033221 -1.5030979 -1.5023237 -1.5018599 -1.5006928 -1.5003881 -1.4990478 -1.4983748 -1.4969960 -1.4964521 -0.1986224 -0.0744167 0.0086908 0.0218223 0.2731099 0.2941427 0.3473526 0.3594552 0.3739627 0.3913264 0.4460339 0.4708979 0.4820465 0.4907486 0.4973652 0.5088460 0.5379082 0.5484696 0.6406464 0.6507392 0.6785748 0.7110766 0.7291701 0.7907988 0.8596202 0.8928683 0.9530912 1.0207365 1.0811370 1.1464262 1.1746285 1.2447480 1.2701888 1.3148308 1.3740659 1.4265238 1.4779719 1.5039375 1.5346014 1.5581164 1.5823235 1.6064889 1.6495288 1.6632608 1.6928708 1.7653827 1.7776226 1.8151717 1.8634823 1.8922948 1.9096737 1.9370459 1.9611741 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 93 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 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.18182 0.35556 385 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142013 -6.5141862 -6.5141800 -6.5141782 -6.5119886 -6.5119849 -6.5116648 -6.5116582 -6.5045600 -6.5045444 -6.5045246 -6.5044960 -5.7618615 -5.7618596 -3.3046796 -3.3046759 -3.2771408 -3.2771377 -3.2564280 -3.2564278 -1.5118602 -1.5117131 -1.5108151 -1.5105533 -1.5075724 -1.5069871 -1.5044350 -1.5042712 -1.5041914 -1.5036782 -1.5027886 -1.5026924 -1.5022602 -1.5018304 -1.5004307 -1.5001315 -1.4989732 -1.4983916 -1.4969442 -1.4964626 -0.1834180 -0.0647407 0.0159888 0.0307018 0.2569510 0.3036823 0.3331635 0.3609087 0.3750089 0.3936273 0.4361267 0.4676816 0.4776362 0.4880022 0.4935691 0.5072167 0.5330613 0.5472596 0.6426134 0.6499688 0.6737680 0.7109141 0.7320585 0.7791733 0.8503399 0.8769200 0.9422329 1.0166958 1.0631519 1.1446430 1.1794576 1.2225355 1.2840046 1.3215710 1.3728957 1.4224592 1.4729509 1.4931726 1.5313369 1.5601477 1.5789819 1.5932025 1.6518109 1.6629866 1.6789484 1.7481741 1.7944946 1.8189849 1.8641863 1.8871782 1.8926130 1.9469296 1.9740677 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 93 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)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.37778 386 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5141942 -6.5141897 -6.5141846 -6.5119876 -6.5119844 -6.5116635 -6.5116566 -6.5045592 -6.5045417 -6.5045209 -6.5044974 -5.7618578 -5.7618562 -3.3047419 -3.3047397 -3.2771348 -3.2771316 -3.2564226 -3.2564221 -1.5118669 -1.5115960 -1.5107164 -1.5106206 -1.5076797 -1.5071328 -1.5045605 -1.5043719 -1.5043533 -1.5038730 -1.5023622 -1.5023473 -1.5021415 -1.5017709 -1.5001831 -1.4998985 -1.4988934 -1.4983838 -1.4968875 -1.4964726 -0.1675799 -0.0566437 0.0224818 0.0391091 0.2423674 0.3107750 0.3165143 0.3620691 0.3813273 0.3933680 0.4283502 0.4634593 0.4730777 0.4851160 0.4905580 0.5059743 0.5290194 0.5458506 0.6445331 0.6498925 0.6724256 0.7122342 0.7351885 0.7664777 0.8445892 0.8603437 0.9302816 1.0174003 1.0423655 1.1488815 1.1853957 1.2024607 1.2989100 1.3294424 1.3652088 1.4212751 1.4616185 1.4824648 1.5299135 1.5621939 1.5687479 1.5938689 1.6427447 1.6660203 1.6788373 1.7310700 1.7770996 1.8372136 1.8584272 1.8662888 1.9098808 1.9363922 1.9911860 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.40000 387 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142124 -6.5142033 -6.5141982 -6.5141925 -6.5119874 -6.5119866 -6.5116623 -6.5116572 -6.5045570 -6.5045403 -6.5045209 -6.5044981 -5.7618546 -5.7618533 -3.3047963 -3.3047948 -3.2771289 -3.2771266 -3.2564182 -3.2564174 -1.5119071 -1.5115882 -1.5106667 -1.5105717 -1.5077763 -1.5072943 -1.5046796 -1.5045203 -1.5044621 -1.5040535 -1.5022418 -1.5021205 -1.5018785 -1.5016375 -1.4999103 -1.4997162 -1.4988867 -1.4983801 -1.4968669 -1.4964994 -0.1512490 -0.0512726 0.0284046 0.0466073 0.2316190 0.2937905 0.3216412 0.3630978 0.3802016 0.3980708 0.4255644 0.4577985 0.4686613 0.4819886 0.4884005 0.5043485 0.5264462 0.5442163 0.6462602 0.6502965 0.6736240 0.7140445 0.7380506 0.7549878 0.8406958 0.8444713 0.9192702 1.0197701 1.0230091 1.1558736 1.1738123 1.2042112 1.3145465 1.3345439 1.3547701 1.4218791 1.4469084 1.4718174 1.5333992 1.5433028 1.5773630 1.6013737 1.6254042 1.6752632 1.6819518 1.7168555 1.7588738 1.8412636 1.8420472 1.8528380 1.9136144 1.9545968 1.9836108 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.18182 0.42222 388 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142176 -6.5142095 -6.5142058 -6.5141966 -6.5119887 -6.5119866 -6.5116638 -6.5116567 -6.5045544 -6.5045406 -6.5045226 -6.5044978 -5.7618518 -5.7618510 -3.3048407 -3.3048406 -3.2771248 -3.2771231 -3.2564144 -3.2564132 -1.5119631 -1.5116616 -1.5105974 -1.5105027 -1.5078386 -1.5073838 -1.5047635 -1.5046249 -1.5045158 -1.5042240 -1.5022209 -1.5020517 -1.5015644 -1.5014201 -1.4997792 -1.4995826 -1.4988224 -1.4984153 -1.4968138 -1.4965238 -0.1346178 -0.0498555 0.0342957 0.0526446 0.2252023 0.2763220 0.3246112 0.3628485 0.3752733 0.4084520 0.4263062 0.4515987 0.4640751 0.4785132 0.4870101 0.5015499 0.5258820 0.5423279 0.6476644 0.6509937 0.6765379 0.7147874 0.7389171 0.7484910 0.8289710 0.8382684 0.9116710 0.9987944 1.0306098 1.1472516 1.1721947 1.2163098 1.3246956 1.3319831 1.3554136 1.4133208 1.4417033 1.4595345 1.5259415 1.5401637 1.5849417 1.6079066 1.6134754 1.6763636 1.6873729 1.7110526 1.7416300 1.8211013 1.8332776 1.8560591 1.8996199 1.9564667 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 92 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)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.18182 0.44444 389 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142157 -6.5142135 -6.5142032 -6.5119916 -6.5119841 -6.5116612 -6.5116570 -6.5045524 -6.5045399 -6.5045193 -6.5044975 -5.7618497 -5.7618492 -3.3048754 -3.3048751 -3.2771209 -3.2771198 -3.2564112 -3.2564099 -1.5120060 -1.5118011 -1.5105343 -1.5104501 -1.5078700 -1.5075184 -1.5048552 -1.5046840 -1.5045545 -1.5043052 -1.5021834 -1.5019718 -1.5013330 -1.5012363 -1.4996354 -1.4994341 -1.4987266 -1.4984400 -1.4967745 -1.4965728 -0.1179528 -0.0531266 0.0405423 0.0566213 0.2229376 0.2610075 0.3248196 0.3536614 0.3815135 0.4181676 0.4281527 0.4464186 0.4593443 0.4743663 0.4863422 0.4977585 0.5271042 0.5401822 0.6487227 0.6517694 0.6805511 0.7122460 0.7380428 0.7487171 0.8168045 0.8339679 0.9096509 0.9782744 1.0416414 1.1268963 1.1839952 1.2286755 1.3102773 1.3472920 1.3613015 1.3999946 1.4376380 1.4511734 1.5137790 1.5462271 1.5833979 1.6082029 1.6199595 1.6667026 1.6933271 1.7158280 1.7274236 1.8009922 1.8245426 1.8635372 1.8867580 1.9418396 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.18182 0.46667 390 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142203 -6.5142176 -6.5142077 -6.5119906 -6.5119859 -6.5116614 -6.5116564 -6.5045509 -6.5045385 -6.5045192 -6.5044980 -5.7618483 -5.7618480 -3.3048992 -3.3048984 -3.2771184 -3.2771176 -3.2564091 -3.2564079 -1.5120274 -1.5118937 -1.5104726 -1.5104127 -1.5078771 -1.5076366 -1.5048492 -1.5047593 -1.5045800 -1.5044075 -1.5021389 -1.5019705 -1.5011566 -1.5010972 -1.4995140 -1.4993951 -1.4986499 -1.4984800 -1.4967446 -1.4965968 -0.1016261 -0.0608961 0.0468736 0.0580464 0.2241514 0.2484596 0.3247289 0.3437535 0.3910880 0.4225891 0.4301229 0.4456361 0.4551416 0.4691771 0.4863264 0.4939956 0.5293678 0.5377872 0.6494259 0.6524045 0.6852375 0.7066845 0.7401493 0.7495851 0.8085249 0.8286824 0.9136448 0.9596889 1.0550875 1.1068021 1.1963344 1.2379399 1.2978870 1.3554384 1.3691249 1.3941437 1.4235667 1.4493506 1.5094727 1.5460946 1.5800141 1.6153216 1.6258101 1.6565471 1.6954652 1.7125151 1.7313632 1.7818267 1.8192107 1.8673312 1.8818204 1.9271428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.18182 0.48889 391 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142215 -6.5142168 -6.5142112 -6.5119912 -6.5119843 -6.5116608 -6.5116568 -6.5045500 -6.5045387 -6.5045188 -6.5044998 -5.7618475 -5.7618474 -3.3049112 -3.3049105 -3.2771169 -3.2771166 -3.2564080 -3.2564074 -1.5120207 -1.5119563 -1.5104357 -1.5104017 -1.5078485 -1.5077187 -1.5048631 -1.5047676 -1.5046106 -1.5044526 -1.5021269 -1.5019694 -1.5010516 -1.5010355 -1.4994613 -1.4993435 -1.4986334 -1.4985331 -1.4966969 -1.4966158 -0.0861600 -0.0722649 0.0523055 0.0568561 0.2274841 0.2396307 0.3255237 0.3370664 0.3990618 0.4199406 0.4320921 0.4497536 0.4528544 0.4635599 0.4867549 0.4914495 0.5319272 0.5353004 0.6497844 0.6527514 0.6897130 0.7011901 0.7440753 0.7482007 0.8048231 0.8246457 0.9210939 0.9452512 1.0705806 1.0879512 1.2052310 1.2413778 1.2919422 1.3518632 1.3831872 1.3952496 1.4087005 1.4469127 1.5111960 1.5407696 1.5816063 1.6207255 1.6279428 1.6509343 1.6951203 1.7067754 1.7457883 1.7641044 1.8170816 1.8640512 1.8876949 1.9156845 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) : 0.1 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 15 703 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.00000 392 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140886 -6.5140484 -6.5140459 -6.5119913 -6.5119856 -6.5116792 -6.5116753 -6.5045801 -6.5045763 -6.5045665 -6.5044730 -5.7619181 -5.7619139 -3.3036995 -3.3036928 -3.2772327 -3.2772299 -3.2565122 -3.2565090 -1.5164084 -1.5158490 -1.5102401 -1.5101533 -1.5089429 -1.5078434 -1.5054505 -1.5046955 -1.5034857 -1.5032907 -1.5026852 -1.5023020 -1.5019704 -1.5017279 -1.5013569 -1.5010213 -1.4995481 -1.4984292 -1.4975245 -1.4964503 -0.3103413 -0.1866421 -0.0693542 -0.0575052 0.1807400 0.2578264 0.3028001 0.3792063 0.4389655 0.4929896 0.4971167 0.4991281 0.5116303 0.5144786 0.5243513 0.5432438 0.5533782 0.5595310 0.7081406 0.7617280 0.7692147 0.8686860 0.8998058 0.9109184 1.0386837 1.0498322 1.1341004 1.1596891 1.1646753 1.2119247 1.2452352 1.3119307 1.3455651 1.3650399 1.3906364 1.3968471 1.4206176 1.4845150 1.4981131 1.5101215 1.5125062 1.5377202 1.5478914 1.5886463 1.6383054 1.6525290 1.6762201 1.7044138 1.7116783 1.8157610 1.8316058 1.8874945 1.9194160 1.9658757 1.9753154 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.02222 393 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140941 -6.5140485 -6.5140452 -6.5119920 -6.5119852 -6.5116793 -6.5116749 -6.5045797 -6.5045768 -6.5045663 -6.5044726 -5.7619178 -5.7619135 -3.3037061 -3.3036986 -3.2772321 -3.2772293 -3.2565118 -3.2565086 -1.5163740 -1.5158594 -1.5102025 -1.5100906 -1.5089464 -1.5078421 -1.5054767 -1.5046951 -1.5034740 -1.5033136 -1.5026897 -1.5023100 -1.5019966 -1.5017461 -1.5013765 -1.5010419 -1.4995484 -1.4984214 -1.4975196 -1.4964259 -0.3098108 -0.1861479 -0.0689241 -0.0570836 0.1812790 0.2583209 0.3032440 0.3792824 0.4391624 0.4907681 0.4978931 0.5001468 0.5116154 0.5142514 0.5245958 0.5428620 0.5532736 0.5596404 0.7080257 0.7618235 0.7649198 0.8676038 0.8969732 0.9104345 1.0324677 1.0427266 1.1398387 1.1603228 1.1652176 1.2130245 1.2498587 1.3167162 1.3424792 1.3576034 1.3909837 1.3957919 1.4219198 1.4775808 1.4947277 1.5052149 1.5199483 1.5482448 1.5545208 1.5929340 1.6304118 1.6483082 1.6858814 1.6933798 1.7214470 1.8244952 1.8349831 1.8868564 1.9135817 1.9582218 1.9787663 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.04444 394 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5140980 -6.5140500 -6.5140470 -6.5119889 -6.5119853 -6.5116794 -6.5116747 -6.5045780 -6.5045753 -6.5045655 -6.5044725 -5.7619168 -5.7619126 -3.3037237 -3.3037158 -3.2772305 -3.2772276 -3.2565102 -3.2565069 -1.5162658 -1.5157792 -1.5100440 -1.5099596 -1.5089774 -1.5078843 -1.5055494 -1.5047719 -1.5034081 -1.5032787 -1.5026747 -1.5023129 -1.5020358 -1.5017833 -1.5014045 -1.5010793 -1.4995275 -1.4984199 -1.4975042 -1.4964213 -0.3082194 -0.1846663 -0.0676352 -0.0558214 0.1828939 0.2598022 0.3045727 0.3794991 0.4397490 0.4869293 0.4984359 0.5018956 0.5116108 0.5138093 0.5252837 0.5415781 0.5530044 0.5599872 0.7075266 0.7529313 0.7624343 0.8619061 0.8903241 0.9106884 1.0153998 1.0236908 1.1534880 1.1624050 1.1673121 1.2152663 1.2638304 1.3213803 1.3305942 1.3531272 1.3783562 1.3985111 1.4316275 1.4555683 1.4921149 1.5206491 1.5252297 1.5443867 1.5786778 1.5981377 1.6303772 1.6468021 1.6801549 1.6832294 1.7492360 1.8376043 1.8501107 1.8837188 1.8937927 1.9607758 1.9760328 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 95 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.06667 395 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5141011 -6.5140566 -6.5140553 -6.5119903 -6.5119858 -6.5116791 -6.5116722 -6.5045778 -6.5045750 -6.5045655 -6.5044750 -5.7619151 -5.7619110 -3.3037528 -3.3037449 -3.2772278 -3.2772247 -3.2565078 -3.2565049 -1.5161022 -1.5156054 -1.5098430 -1.5097726 -1.5091159 -1.5079847 -1.5056357 -1.5048875 -1.5033648 -1.5032059 -1.5026644 -1.5023230 -1.5020931 -1.5019225 -1.5014585 -1.5011755 -1.4995255 -1.4984118 -1.4974838 -1.4964569 -0.3055688 -0.1822015 -0.0654934 -0.0537251 0.1855776 0.2622646 0.3067736 0.3798239 0.4406980 0.4827263 0.4989733 0.5023582 0.5108625 0.5143442 0.5262912 0.5389972 0.5526697 0.5605711 0.7058324 0.7370556 0.7630927 0.8466260 0.8867983 0.9122356 0.9906967 0.9971654 1.1538837 1.1675553 1.1840813 1.2181752 1.2841682 1.3006110 1.3311867 1.3474268 1.3640193 1.4089915 1.4335340 1.4483771 1.4979572 1.5202225 1.5283409 1.5483099 1.5944726 1.5989721 1.6427286 1.6488156 1.6745982 1.6875885 1.7863372 1.8417163 1.8559795 1.8793706 1.8891660 1.9599316 1.9742399 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.08889 396 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141224 -6.5141092 -6.5140659 -6.5140626 -6.5119899 -6.5119880 -6.5116793 -6.5116729 -6.5045772 -6.5045745 -6.5045663 -6.5044755 -5.7619129 -5.7619088 -3.3037927 -3.3037853 -3.2772240 -3.2772210 -3.2565044 -3.2565021 -1.5159157 -1.5154119 -1.5095783 -1.5095241 -1.5092446 -1.5081591 -1.5057543 -1.5050312 -1.5032991 -1.5031674 -1.5026539 -1.5023468 -1.5021910 -1.5020085 -1.5015514 -1.5012929 -1.4995191 -1.4984043 -1.4974625 -1.4964376 -0.3018617 -0.1787598 -0.0625076 -0.0508063 0.1893185 0.2656993 0.3098255 0.3802013 0.4419692 0.4783324 0.4996029 0.5013558 0.5088051 0.5160841 0.5274565 0.5346331 0.5523851 0.5613952 0.6996992 0.7233243 0.7637405 0.8238976 0.8874294 0.9145751 0.9612769 0.9668758 1.1448246 1.1690293 1.2061894 1.2281419 1.2764119 1.3051511 1.3185465 1.3337792 1.3644328 1.4181926 1.4299707 1.4584726 1.5058884 1.5190742 1.5223230 1.5601173 1.5917550 1.6023810 1.6437937 1.6620164 1.6887783 1.7157856 1.8203686 1.8257165 1.8507992 1.8712393 1.9195673 1.9478116 1.9736495 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.11111 397 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141253 -6.5141142 -6.5140711 -6.5140688 -6.5119899 -6.5119869 -6.5116784 -6.5116733 -6.5045763 -6.5045724 -6.5045633 -6.5044764 -5.7619100 -5.7619060 -3.3038420 -3.3038349 -3.2772194 -3.2772163 -3.2565000 -3.2564979 -1.5156413 -1.5151396 -1.5093841 -1.5091983 -1.5091447 -1.5083076 -1.5058551 -1.5051513 -1.5032102 -1.5031312 -1.5025909 -1.5023635 -1.5022846 -1.5020657 -1.5016194 -1.5014023 -1.4994892 -1.4984258 -1.4974111 -1.4964299 -0.2971020 -0.1743511 -0.0586926 -0.0470820 0.1941000 0.2700937 0.3136981 0.3805516 0.4434921 0.4737522 0.4992408 0.5002259 0.5056058 0.5179077 0.5275443 0.5292485 0.5521959 0.5624713 0.6858960 0.7177176 0.7634300 0.7990844 0.8899131 0.9164836 0.9297727 0.9356872 1.1292078 1.1686273 1.2129770 1.2470523 1.2659485 1.2927567 1.3041373 1.3416448 1.3677482 1.4117440 1.4457441 1.4630721 1.5038260 1.5135666 1.5440374 1.5657909 1.5883944 1.5976543 1.6520230 1.6797446 1.7217226 1.7515409 1.7884924 1.8525756 1.8575561 1.8645712 1.9398299 1.9467844 1.9695602 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.13333 398 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141319 -6.5141232 -6.5140806 -6.5140788 -6.5119905 -6.5119875 -6.5116785 -6.5116731 -6.5045769 -6.5045718 -6.5045608 -6.5044777 -5.7619067 -5.7619028 -3.3039010 -3.3038945 -3.2772140 -3.2772107 -3.2564954 -3.2564931 -1.5153274 -1.5148473 -1.5095325 -1.5087737 -1.5087423 -1.5085061 -1.5059969 -1.5053124 -1.5031868 -1.5030304 -1.5025575 -1.5024160 -1.5023955 -1.5021884 -1.5017414 -1.5015131 -1.4994728 -1.4984177 -1.4973755 -1.4964276 -0.2912956 -0.1689901 -0.0540679 -0.0425775 0.1998988 0.2754300 0.3183486 0.3807581 0.4451416 0.4689094 0.4954186 0.4989675 0.5025472 0.5188727 0.5207993 0.5295149 0.5520813 0.5637853 0.6702703 0.7165461 0.7568368 0.7800592 0.8911450 0.8960453 0.9032500 0.9232367 1.1078883 1.1648106 1.2152014 1.2335677 1.2691725 1.2754372 1.3120995 1.3472252 1.3718646 1.4082473 1.4530224 1.4708536 1.5017839 1.5065036 1.5603447 1.5883868 1.5920964 1.5970196 1.6568682 1.7074941 1.7505959 1.7660698 1.7876515 1.8409303 1.8549602 1.8976354 1.9376314 1.9394420 1.9810018 1.9943752 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.15556 399 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141315 -6.5141300 -6.5140905 -6.5140868 -6.5119892 -6.5119876 -6.5116726 -6.5116721 -6.5045749 -6.5045689 -6.5045550 -6.5044801 -5.7619028 -5.7618991 -3.3039664 -3.3039613 -3.2772075 -3.2772043 -3.2564888 -3.2564874 -1.5149339 -1.5144923 -1.5096873 -1.5087100 -1.5083027 -1.5082424 -1.5061177 -1.5054553 -1.5032015 -1.5028736 -1.5025826 -1.5025176 -1.5023668 -1.5021653 -1.5018235 -1.5015984 -1.4994285 -1.4983890 -1.4973089 -1.4964844 -0.2844494 -0.1626959 -0.0486613 -0.0373252 0.2066850 0.2816858 0.3237206 0.3806565 0.4466432 0.4637940 0.4848018 0.4954754 0.5024577 0.5138674 0.5204005 0.5292631 0.5519978 0.5652932 0.6572413 0.7166740 0.7371061 0.7752678 0.8621278 0.8695911 0.8990405 0.9262045 1.0828402 1.1555164 1.2131350 1.2172210 1.2549416 1.2610911 1.3341239 1.3538786 1.3765336 1.4015034 1.4546380 1.4782570 1.4934877 1.5126166 1.5737459 1.5993850 1.6045891 1.6279093 1.6604435 1.7145070 1.7484278 1.7927575 1.8177889 1.8362384 1.8535010 1.9102760 1.9282487 1.9417115 1.9732461 1.9981820 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 96 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.22727 0.17778 400 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141372 -6.5141335 -6.5140969 -6.5140943 -6.5119902 -6.5119866 -6.5116722 -6.5116690 -6.5045748 -6.5045659 -6.5045521 -6.5044819 -5.7618985 -5.7618950 -3.3040385 -3.3040349 -3.2772001 -3.2771976 -3.2564824 -3.2564809 -1.5144570 -1.5141134 -1.5098850 -1.5089022 -1.5077316 -1.5076482 -1.5062398 -1.5055769 -1.5032792 -1.5027378 -1.5027220 -1.5025588 -1.5023661 -1.5020429 -1.5020339 -1.5016452 -1.4993910 -1.4983646 -1.4973126 -1.4964657 -0.2765734 -0.1554950 -0.0425117 -0.0313695 0.2144198 0.2888314 0.3297367 0.3799763 0.4470713 0.4588604 0.4671764 0.4924351 0.5021054 0.5104117 0.5205938 0.5275543 0.5518983 0.5668342 0.6478847 0.7133769 0.7186569 0.7751404 0.8301706 0.8403999 0.9028091 0.9293289 1.0562252 1.1401810 1.1915220 1.2172105 1.2395428 1.2557060 1.3210596 1.3760561 1.3820957 1.4049821 1.4533165 1.4566781 1.5097755 1.5346582 1.5789978 1.6061002 1.6318409 1.6578800 1.6643935 1.6986740 1.7595775 1.8172887 1.8327696 1.8444027 1.8571638 1.9038041 1.9326472 1.9420881 1.9771535 1.9898856 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 96 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 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.20000 401 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141480 -6.5141413 -6.5141080 -6.5141047 -6.5119917 -6.5119884 -6.5116714 -6.5116687 -6.5045734 -6.5045629 -6.5045495 -6.5044835 -5.7618940 -5.7618907 -3.3041171 -3.3041132 -3.2771927 -3.2771906 -3.2564759 -3.2564741 -1.5140442 -1.5137540 -1.5100835 -1.5091595 -1.5071431 -1.5070887 -1.5064070 -1.5057630 -1.5033868 -1.5029244 -1.5027817 -1.5024655 -1.5023725 -1.5022288 -1.5018928 -1.5016631 -1.4993630 -1.4983735 -1.4972652 -1.4964905 -0.2676807 -0.1474232 -0.0356713 -0.0247671 0.2230511 0.2968292 0.3362868 0.3781926 0.4432390 0.4462482 0.4563422 0.4894500 0.5004904 0.5091568 0.5201031 0.5241505 0.5517423 0.5680676 0.6419081 0.6940004 0.7189838 0.7744638 0.7997302 0.8147457 0.9062542 0.9313573 1.0299781 1.1209255 1.1687763 1.2120914 1.2305666 1.2541690 1.3067457 1.3618604 1.3894294 1.4204824 1.4441325 1.4664350 1.5174311 1.5653694 1.5830109 1.6163590 1.6401830 1.6660209 1.6761173 1.7053395 1.7758873 1.8194815 1.8302412 1.8482760 1.8791149 1.9035136 1.9421227 1.9494414 1.9745464 1.9912520 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 95 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)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.22222 402 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141622 -6.5141480 -6.5141251 -6.5141187 -6.5119927 -6.5119904 -6.5116687 -6.5116648 -6.5045735 -6.5045613 -6.5045443 -6.5044860 -5.7618894 -5.7618861 -3.3042012 -3.3041955 -3.2771846 -3.2771830 -3.2564694 -3.2564679 -1.5136045 -1.5133896 -1.5103083 -1.5094262 -1.5066638 -1.5065156 -1.5064445 -1.5059370 -1.5035239 -1.5031859 -1.5030663 -1.5024222 -1.5023854 -1.5022243 -1.5016998 -1.5016193 -1.4993287 -1.4983668 -1.4972576 -1.4964866 -0.2577878 -0.1385291 -0.0282139 -0.0175904 0.2325092 0.3056279 0.3431906 0.3741040 0.4238052 0.4354168 0.4567071 0.4864493 0.4979940 0.5087791 0.5177862 0.5202813 0.5514733 0.5684916 0.6385803 0.6776636 0.7201259 0.7686634 0.7716153 0.7974355 0.9082702 0.9309988 1.0061205 1.1004951 1.1469590 1.1991836 1.2263677 1.2557882 1.2945452 1.3456668 1.3939200 1.4001037 1.4564757 1.4974409 1.5253775 1.5766836 1.5872432 1.6334988 1.6401159 1.6697676 1.6721236 1.7389225 1.7971637 1.8092866 1.8155438 1.8551027 1.8978416 1.9050498 1.9491576 1.9636206 1.9750348 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)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.24444 403 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141710 -6.5141511 -6.5141374 -6.5141325 -6.5119928 -6.5119912 -6.5116683 -6.5116637 -6.5045724 -6.5045595 -6.5045405 -6.5044880 -5.7618846 -5.7618815 -3.3042850 -3.3042800 -3.2771770 -3.2771752 -3.2564623 -3.2564609 -1.5131595 -1.5130183 -1.5105209 -1.5096653 -1.5068037 -1.5061863 -1.5058784 -1.5058473 -1.5036981 -1.5033714 -1.5032157 -1.5025767 -1.5023624 -1.5021098 -1.5015347 -1.5014702 -1.4992757 -1.4983635 -1.4972190 -1.4964919 -0.2469162 -0.1288797 -0.0202433 -0.0099305 0.2426921 0.3151582 0.3499069 0.3652136 0.4056264 0.4236094 0.4577961 0.4832903 0.4951758 0.5079695 0.5121889 0.5181642 0.5510689 0.5675503 0.6371567 0.6654498 0.7207052 0.7468766 0.7552484 0.7916831 0.9072976 0.9267307 0.9871263 1.0806962 1.1277087 1.1834256 1.2192459 1.2594958 1.2854981 1.3311036 1.3768463 1.4044704 1.4622531 1.5210658 1.5367384 1.5749577 1.5924992 1.6383085 1.6424371 1.6678469 1.6967526 1.7631507 1.7844746 1.7941086 1.8441429 1.8605989 1.8996024 1.9062415 1.9545398 1.9678154 1.9960715 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.26667 404 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141811 -6.5141599 -6.5141488 -6.5141467 -6.5119915 -6.5119903 -6.5116668 -6.5116622 -6.5045717 -6.5045563 -6.5045361 -6.5044890 -5.7618798 -5.7618768 -3.3043702 -3.3043651 -3.2771690 -3.2771666 -3.2564551 -3.2564538 -1.5127787 -1.5126684 -1.5106919 -1.5099121 -1.5069830 -1.5063696 -1.5052779 -1.5052491 -1.5038705 -1.5035534 -1.5034254 -1.5027924 -1.5023117 -1.5020301 -1.5013650 -1.5012235 -1.4992124 -1.4983346 -1.4971668 -1.4964884 -0.2350936 -0.1185698 -0.0119104 -0.0018949 0.2534334 0.3252995 0.3459976 0.3593473 0.3939440 0.4096776 0.4585938 0.4796480 0.4922155 0.5044028 0.5078711 0.5158736 0.5504844 0.5648630 0.6370565 0.6570956 0.7160109 0.7304257 0.7417105 0.7906333 0.9010000 0.9185787 0.9747290 1.0623673 1.1121262 1.1683532 1.2058786 1.2626363 1.2799792 1.3188619 1.3647141 1.4116354 1.4658713 1.5212491 1.5391896 1.5816030 1.5996725 1.6342325 1.6536023 1.6702232 1.7357938 1.7464984 1.7650108 1.8141833 1.8409475 1.8937613 1.9030650 1.9077646 1.9505302 1.9674578 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.28889 405 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141856 -6.5141669 -6.5141573 -6.5141532 -6.5119905 -6.5119886 -6.5116652 -6.5116625 -6.5045702 -6.5045547 -6.5045319 -6.5044910 -5.7618750 -5.7618721 -3.3044540 -3.3044479 -3.2771609 -3.2771588 -3.2564485 -3.2564467 -1.5124260 -1.5123173 -1.5108241 -1.5101204 -1.5071333 -1.5065432 -1.5046581 -1.5045948 -1.5040372 -1.5037115 -1.5036040 -1.5029916 -1.5022669 -1.5019783 -1.5011336 -1.5009528 -1.4992227 -1.4983293 -1.4971128 -1.4964860 -0.2223561 -0.1077332 -0.0034385 0.0063992 0.2643699 0.3256087 0.3357973 0.3647124 0.3845124 0.3969782 0.4583785 0.4750811 0.4891250 0.4989403 0.5050109 0.5131374 0.5497031 0.5604871 0.6378641 0.6519038 0.7015600 0.7246136 0.7348217 0.7898691 0.8887576 0.9085704 0.9675437 1.0457271 1.1005360 1.1561228 1.1881077 1.2558268 1.2808830 1.3135404 1.3596166 1.4180380 1.4659450 1.5088903 1.5408031 1.5824868 1.5931019 1.6415312 1.6713025 1.6871976 1.7233649 1.7346115 1.7865720 1.8084793 1.8540612 1.8849826 1.9133371 1.9414122 1.9539445 1.9677956 1.9948233 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 94 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.31111 406 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141906 -6.5141733 -6.5141665 -6.5141638 -6.5119920 -6.5119885 -6.5116644 -6.5116621 -6.5045699 -6.5045533 -6.5045280 -6.5044932 -5.7618703 -5.7618677 -3.3045347 -3.3045287 -3.2771544 -3.2771512 -3.2564417 -3.2564398 -1.5121241 -1.5120409 -1.5109131 -1.5103273 -1.5072772 -1.5067104 -1.5042267 -1.5041665 -1.5040872 -1.5037709 -1.5037357 -1.5031342 -1.5022650 -1.5019614 -1.5008877 -1.5006683 -1.4991647 -1.4983743 -1.4970552 -1.4964834 -0.2087508 -0.0965675 0.0048466 0.0148360 0.2740827 0.3053666 0.3452453 0.3641042 0.3761923 0.3909569 0.4557164 0.4700705 0.4857421 0.4944714 0.5013530 0.5101887 0.5487114 0.5549755 0.6392355 0.6490433 0.6882318 0.7189283 0.7351397 0.7876277 0.8746685 0.8966658 0.9625978 1.0308004 1.0922057 1.1471413 1.1704543 1.2373269 1.2880124 1.3167476 1.3578845 1.4217730 1.4615637 1.4983793 1.5368082 1.5791286 1.5899082 1.6467711 1.6711452 1.7012832 1.7141227 1.7358696 1.7833132 1.8305269 1.8591107 1.8784610 1.9147500 1.9588053 1.9632195 1.9697832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.33333 407 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141806 -6.5141744 -6.5141713 -6.5119911 -6.5119895 -6.5116635 -6.5116610 -6.5045704 -6.5045504 -6.5045247 -6.5044946 -5.7618657 -5.7618635 -3.3046103 -3.3046053 -3.2771472 -3.2771442 -3.2564350 -3.2564337 -1.5119045 -1.5118361 -1.5109107 -1.5104976 -1.5074068 -1.5068605 -1.5043646 -1.5041144 -1.5040951 -1.5035941 -1.5033360 -1.5031680 -1.5022231 -1.5019761 -1.5006250 -1.5003969 -1.4991071 -1.4984150 -1.4969932 -1.4964970 -0.1943396 -0.0853701 0.0125173 0.0233049 0.2731082 0.2970529 0.3406699 0.3629929 0.3761358 0.3905134 0.4486436 0.4664617 0.4817429 0.4909820 0.4971974 0.5074731 0.5474667 0.5491367 0.6409385 0.6477527 0.6787944 0.7150301 0.7376077 0.7827085 0.8630675 0.8826608 0.9576615 1.0179895 1.0850640 1.1380322 1.1601768 1.2149073 1.2971416 1.3250547 1.3554169 1.4207059 1.4576740 1.4885439 1.5282236 1.5819992 1.5893988 1.6417111 1.6669084 1.6910923 1.7017526 1.7649878 1.7795405 1.8402801 1.8589522 1.8832561 1.9210253 1.9418725 1.9658599 1.9987992 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.35556 408 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142003 -6.5141888 -6.5141777 -6.5141761 -6.5119894 -6.5119874 -6.5116645 -6.5116599 -6.5045701 -6.5045481 -6.5045219 -6.5044957 -5.7618615 -5.7618597 -3.3046792 -3.3046762 -3.2771405 -3.2771378 -3.2564292 -3.2564278 -1.5118139 -1.5116657 -1.5108527 -1.5106149 -1.5075319 -1.5070253 -1.5044952 -1.5042873 -1.5042171 -1.5036504 -1.5027978 -1.5027225 -1.5021611 -1.5019471 -1.5003947 -1.5001390 -1.4990400 -1.4984256 -1.4969439 -1.4965056 -0.1792056 -0.0746002 0.0191390 0.0316321 0.2581615 0.3045123 0.3225532 0.3717739 0.3754973 0.3935586 0.4383865 0.4639025 0.4769461 0.4878384 0.4933973 0.5054026 0.5432921 0.5462362 0.6427553 0.6474642 0.6732352 0.7129153 0.7407132 0.7747691 0.8560627 0.8674035 0.9513112 1.0084685 1.0752174 1.1293788 1.1594851 1.1929798 1.3070790 1.3361001 1.3482331 1.4177305 1.4558019 1.4758041 1.5230946 1.5863890 1.5923791 1.6248013 1.6556436 1.6910387 1.6985557 1.7470581 1.8106991 1.8358928 1.8587903 1.8871309 1.9180627 1.9460395 1.9726401 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.37778 409 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142056 -6.5141946 -6.5141926 -6.5141868 -6.5119898 -6.5119878 -6.5116628 -6.5116591 -6.5045680 -6.5045458 -6.5045199 -6.5044970 -5.7618578 -5.7618563 -3.3047423 -3.3047401 -3.2771350 -3.2771317 -3.2564234 -3.2564226 -1.5118301 -1.5115639 -1.5107737 -1.5107131 -1.5076400 -1.5071607 -1.5046227 -1.5044321 -1.5043359 -1.5039104 -1.5023938 -1.5023687 -1.5020547 -1.5019179 -1.5001531 -1.4998980 -1.4989657 -1.4984274 -1.4968925 -1.4965220 -0.1634593 -0.0649734 0.0244817 0.0394919 0.2435247 0.3011099 0.3162142 0.3713445 0.3828875 0.3970688 0.4287010 0.4607067 0.4717992 0.4846176 0.4905154 0.5040636 0.5381790 0.5446119 0.6444925 0.6477807 0.6709447 0.7116633 0.7439118 0.7650838 0.8515914 0.8539645 0.9430432 1.0036131 1.0597622 1.1273635 1.1564097 1.1803659 1.3171159 1.3350750 1.3486562 1.4167962 1.4480447 1.4674351 1.5222674 1.5867275 1.5997321 1.6057932 1.6399264 1.6944362 1.7005877 1.7331219 1.8047628 1.8457211 1.8529118 1.8931750 1.9172601 1.9433100 1.9940451 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.40000 410 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142120 -6.5142029 -6.5141996 -6.5141961 -6.5119904 -6.5119875 -6.5116624 -6.5116597 -6.5045641 -6.5045467 -6.5045172 -6.5044965 -5.7618546 -5.7618535 -3.3047962 -3.3047954 -3.2771291 -3.2771273 -3.2564183 -3.2564177 -1.5118708 -1.5115589 -1.5107520 -1.5106349 -1.5077430 -1.5073290 -1.5047379 -1.5045575 -1.5044223 -1.5040914 -1.5022408 -1.5021102 -1.5018482 -1.5017588 -1.4999223 -1.4997139 -1.4988848 -1.4984266 -1.4968462 -1.4965359 -0.1472510 -0.0575499 0.0287650 0.0463800 0.2323121 0.2829639 0.3239311 0.3699326 0.3851209 0.4026082 0.4239891 0.4561084 0.4670354 0.4812634 0.4885965 0.5031341 0.5338743 0.5427829 0.6459719 0.6485311 0.6711173 0.7103120 0.7458224 0.7567553 0.8377578 0.8537530 0.9340909 1.0037853 1.0404058 1.1282343 1.1432036 1.1858564 1.3164853 1.3282968 1.3615633 1.4130186 1.4409140 1.4627085 1.5249214 1.5743588 1.5999507 1.6044740 1.6273550 1.6930950 1.7016028 1.7303629 1.7887229 1.8408991 1.8585202 1.8735648 1.9303717 1.9565791 1.9899848 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.42222 411 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142097 -6.5142056 -6.5141960 -6.5119907 -6.5119860 -6.5116613 -6.5116568 -6.5045618 -6.5045444 -6.5045162 -6.5044956 -5.7618518 -5.7618510 -3.3048408 -3.3048403 -3.2771243 -3.2771229 -3.2564144 -3.2564135 -1.5118994 -1.5116318 -1.5106723 -1.5105418 -1.5077985 -1.5073861 -1.5048214 -1.5046647 -1.5044774 -1.5042042 -1.5021706 -1.5020085 -1.5015472 -1.5015253 -1.4997417 -1.4995498 -1.4988142 -1.4984139 -1.4968109 -1.4965469 -0.1307890 -0.0536866 0.0327413 0.0516731 0.2251161 0.2662381 0.3288514 0.3684786 0.3812617 0.4110463 0.4251118 0.4508387 0.4625857 0.4778021 0.4875471 0.5019608 0.5307840 0.5407201 0.6470908 0.6495421 0.6730045 0.7079577 0.7431769 0.7544427 0.8263685 0.8539003 0.9273411 1.0080470 1.0201048 1.1138226 1.1463757 1.1969019 1.2988486 1.3354692 1.3727086 1.4044861 1.4442217 1.4559784 1.5301098 1.5546539 1.5942587 1.6064914 1.6275209 1.6826327 1.7048925 1.7375056 1.7721714 1.8337822 1.8532999 1.8683337 1.9170900 1.9675431 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.44444 412 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142192 -6.5142157 -6.5142140 -6.5142022 -6.5119903 -6.5119862 -6.5116602 -6.5116562 -6.5045580 -6.5045424 -6.5045144 -6.5044948 -5.7618497 -5.7618492 -3.3048759 -3.3048748 -3.2771210 -3.2771196 -3.2564115 -3.2564101 -1.5119568 -1.5117733 -1.5106057 -1.5104777 -1.5078269 -1.5075012 -1.5048667 -1.5047806 -1.5045274 -1.5043042 -1.5021151 -1.5019644 -1.5013245 -1.5012725 -1.4995910 -1.4994217 -1.4987427 -1.4984555 -1.4967559 -1.4965547 -0.1143655 -0.0545517 0.0373039 0.0547484 0.2217420 0.2520612 0.3308341 0.3610610 0.3841914 0.4178834 0.4286722 0.4469902 0.4582151 0.4741553 0.4873225 0.4998925 0.5293422 0.5384395 0.6479055 0.6505425 0.6760061 0.7040423 0.7401077 0.7542867 0.8194360 0.8515599 0.9259145 0.9987803 1.0172510 1.0942058 1.1575639 1.2078231 1.2827101 1.3367278 1.3790937 1.4039207 1.4455521 1.4537795 1.5303235 1.5418415 1.5811864 1.6127611 1.6314263 1.6737256 1.7074597 1.7452984 1.7594180 1.8303502 1.8339163 1.8787575 1.9033197 1.9545933 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.22727 0.46667 413 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142183 -6.5142145 -6.5142035 -6.5119903 -6.5119866 -6.5116589 -6.5116548 -6.5045571 -6.5045415 -6.5045127 -6.5044952 -5.7618481 -5.7618480 -3.3048991 -3.3048979 -3.2771188 -3.2771173 -3.2564092 -3.2564082 -1.5120026 -1.5118500 -1.5105399 -1.5104351 -1.5078168 -1.5075507 -1.5049150 -1.5048025 -1.5045396 -1.5043690 -1.5020791 -1.5019365 -1.5011474 -1.5011343 -1.4994793 -1.4993418 -1.4986807 -1.4984948 -1.4967143 -1.4965739 -0.0983963 -0.0603957 0.0426752 0.0551807 0.2215046 0.2410243 0.3319068 0.3517907 0.3914746 0.4209701 0.4301536 0.4479729 0.4545777 0.4701352 0.4879289 0.4969408 0.5296012 0.5360175 0.6484639 0.6513096 0.6796406 0.6990686 0.7402327 0.7519692 0.8178213 0.8462730 0.9307943 0.9801815 1.0282195 1.0752159 1.1698357 1.2144269 1.2720894 1.3299624 1.3858006 1.4084853 1.4397931 1.4600355 1.5173867 1.5432490 1.5723027 1.6171314 1.6322141 1.6708979 1.7099607 1.7370401 1.7660231 1.8148502 1.8315515 1.8856982 1.8951883 1.9407442 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.22727 0.48889 414 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142230 -6.5142216 -6.5142176 -6.5142110 -6.5119922 -6.5119859 -6.5116585 -6.5116562 -6.5045534 -6.5045417 -6.5045109 -6.5044954 -5.7618475 -5.7618474 -3.3049109 -3.3049103 -3.2771176 -3.2771164 -3.2564073 -3.2564069 -1.5120082 -1.5119314 -1.5105089 -1.5104232 -1.5078309 -1.5076915 -1.5049369 -1.5048458 -1.5045700 -1.5044169 -1.5020565 -1.5019089 -1.5010543 -1.5010378 -1.4994211 -1.4993417 -1.4986068 -1.4985084 -1.4966771 -1.4966257 -0.0834783 -0.0704368 0.0479879 0.0530897 0.2231470 0.2339331 0.3333786 0.3451592 0.3977114 0.4200231 0.4302491 0.4500597 0.4546708 0.4661469 0.4891072 0.4941666 0.5310162 0.5336926 0.6487471 0.6517185 0.6829509 0.6947949 0.7431562 0.7476923 0.8194936 0.8410009 0.9390640 0.9654185 1.0418099 1.0576930 1.1793030 1.2145215 1.2690461 1.3225710 1.3950278 1.4058525 1.4401455 1.4627215 1.5092998 1.5421217 1.5704832 1.6173996 1.6324969 1.6714915 1.7149015 1.7249578 1.7799427 1.7977238 1.8337345 1.8804999 1.9021810 1.9295284 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 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 1176.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.00000 415 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141092 -6.5140890 -6.5140473 -6.5140434 -6.5119866 -6.5119855 -6.5116765 -6.5116722 -6.5045748 -6.5045735 -6.5045643 -6.5044791 -5.7619178 -5.7619141 -3.3036992 -3.3036926 -3.2772324 -3.2772298 -3.2565122 -3.2565087 -1.5163485 -1.5158441 -1.5102145 -1.5101219 -1.5088385 -1.5079052 -1.5053706 -1.5047332 -1.5034089 -1.5032961 -1.5025981 -1.5022963 -1.5019280 -1.5016502 -1.5014055 -1.5010668 -1.4994622 -1.4984989 -1.4974543 -1.4965486 -0.3047785 -0.2006602 -0.0658769 -0.0531995 0.1833437 0.2623719 0.2923980 0.3937947 0.4328952 0.4977789 0.4990472 0.5001127 0.5104578 0.5133746 0.5271611 0.5434655 0.5524953 0.5589500 0.7130652 0.7470530 0.7768495 0.8498025 0.8863972 0.8976609 1.0416996 1.0504710 1.1373603 1.1609760 1.1873752 1.1984785 1.2472493 1.3167512 1.3446779 1.3746646 1.3865230 1.4066086 1.4178438 1.4766024 1.5109400 1.5153373 1.5294176 1.5344131 1.5764373 1.5960629 1.6482925 1.6687319 1.6908080 1.7081268 1.7260042 1.8042002 1.8048048 1.8560171 1.8982104 1.9376158 1.9486563 1.9919084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.642 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.02222 416 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141083 -6.5140943 -6.5140467 -6.5140444 -6.5119869 -6.5119842 -6.5116759 -6.5116715 -6.5045736 -6.5045720 -6.5045638 -6.5044778 -5.7619175 -5.7619138 -3.3037056 -3.3036983 -3.2772317 -3.2772292 -3.2565116 -3.2565080 -1.5163108 -1.5158552 -1.5101522 -1.5100870 -1.5088523 -1.5079110 -1.5053977 -1.5047261 -1.5033935 -1.5032938 -1.5025902 -1.5023025 -1.5019472 -1.5016555 -1.5014138 -1.5010639 -1.4994590 -1.4984881 -1.4974453 -1.4964757 -0.3042489 -0.2001599 -0.0654479 -0.0527836 0.1838733 0.2628643 0.2928597 0.3938344 0.4330974 0.4951276 0.4991265 0.5017168 0.5106541 0.5132385 0.5275348 0.5431401 0.5524086 0.5591421 0.7129450 0.7471908 0.7724456 0.8489415 0.8842506 0.8963032 1.0355586 1.0435581 1.1428883 1.1614302 1.1905985 1.1986292 1.2504554 1.3209265 1.3423545 1.3640541 1.3879545 1.4038322 1.4225063 1.4663117 1.5063873 1.5216138 1.5358198 1.5490856 1.5767194 1.5990559 1.6416164 1.6597505 1.6886701 1.7080655 1.7365329 1.8006373 1.8219900 1.8555843 1.8880733 1.9367056 1.9500395 1.9959794 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 96 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1182.730 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.04444 417 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140986 -6.5140503 -6.5140468 -6.5119885 -6.5119841 -6.5116759 -6.5116723 -6.5045737 -6.5045727 -6.5045631 -6.5044784 -5.7619165 -5.7619128 -3.3037233 -3.3037161 -3.2772302 -3.2772276 -3.2565101 -3.2565067 -1.5162098 -1.5157888 -1.5100340 -1.5099664 -1.5089068 -1.5079739 -1.5054735 -1.5048052 -1.5033911 -1.5032638 -1.5025970 -1.5023130 -1.5019888 -1.5017081 -1.5014583 -1.5011231 -1.4994554 -1.4984938 -1.4974326 -1.4964815 -0.3026607 -0.1986601 -0.0641628 -0.0515385 0.1854590 0.2643387 0.2942416 0.3939400 0.4336954 0.4910569 0.4994546 0.5024445 0.5107439 0.5134553 0.5285582 0.5420283 0.5521851 0.5597472 0.7124076 0.7475078 0.7605971 0.8446041 0.8772514 0.8956699 1.0185679 1.0250130 1.1539561 1.1660471 1.1977926 1.1993422 1.2607741 1.3230110 1.3324259 1.3553569 1.3872685 1.3932859 1.4362497 1.4457822 1.5136089 1.5329685 1.5424383 1.5633850 1.5860447 1.6001024 1.6374196 1.6503103 1.6831159 1.6965510 1.7688989 1.8031426 1.8500800 1.8537808 1.8631105 1.9401447 1.9521961 1.9843388 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.06667 418 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5141019 -6.5140555 -6.5140513 -6.5119876 -6.5119839 -6.5116756 -6.5116719 -6.5045727 -6.5045719 -6.5045616 -6.5044779 -5.7619149 -5.7619112 -3.3037522 -3.3037448 -3.2772273 -3.2772249 -3.2565076 -3.2565041 -1.5160565 -1.5156401 -1.5098182 -1.5097822 -1.5090103 -1.5080471 -1.5055579 -1.5049014 -1.5033410 -1.5032098 -1.5025993 -1.5023272 -1.5020264 -1.5017984 -1.5015199 -1.5011685 -1.4994376 -1.4984817 -1.4974109 -1.4964577 -0.3000153 -0.1961642 -0.0620264 -0.0494713 0.1880944 0.2667884 0.2965346 0.3940776 0.4346651 0.4866185 0.4999775 0.5016050 0.5095434 0.5149576 0.5299702 0.5397628 0.5519332 0.5608107 0.7105793 0.7436292 0.7491077 0.8320459 0.8714021 0.8971280 0.9936833 0.9991670 1.1532482 1.1857172 1.2015441 1.2052832 1.2781427 1.3003619 1.3286362 1.3549117 1.3671874 1.4041108 1.4294420 1.4548247 1.5202903 1.5415839 1.5463105 1.5646485 1.5876606 1.6104009 1.6397904 1.6572222 1.6833846 1.6916978 1.8051341 1.8064308 1.8310642 1.8510535 1.8858479 1.9336812 1.9593402 1.9804484 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 96 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.08889 419 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141195 -6.5141066 -6.5140626 -6.5140610 -6.5119883 -6.5119838 -6.5116771 -6.5116716 -6.5045734 -6.5045720 -6.5045588 -6.5044804 -5.7619126 -5.7619090 -3.3037922 -3.3037846 -3.2772236 -3.2772212 -3.2565043 -3.2565012 -1.5158576 -1.5154237 -1.5095631 -1.5095028 -1.5091372 -1.5082154 -1.5056760 -1.5050472 -1.5032789 -1.5031406 -1.5026078 -1.5023416 -1.5021134 -1.5019078 -1.5015792 -1.5012976 -1.4994381 -1.4984745 -1.4973749 -1.4964906 -0.2963157 -0.1926780 -0.0590487 -0.0465942 0.1917667 0.2702006 0.2997227 0.3941851 0.4359537 0.4819544 0.4997303 0.5005805 0.5073119 0.5168075 0.5313598 0.5358924 0.5517539 0.5623868 0.7042528 0.7303428 0.7490647 0.8113774 0.8704224 0.8997505 0.9637914 0.9695092 1.1453671 1.1953788 1.2062250 1.2241497 1.2759236 1.2990308 1.3133253 1.3452730 1.3615287 1.4122528 1.4317526 1.4680985 1.5252278 1.5357875 1.5450474 1.5672400 1.5877065 1.6245064 1.6426168 1.6710228 1.6952818 1.7112235 1.7903472 1.8163258 1.8379190 1.8511931 1.9208077 1.9248235 1.9596507 1.9876068 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.11111 420 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141249 -6.5141163 -6.5140727 -6.5140693 -6.5119905 -6.5119871 -6.5116745 -6.5116722 -6.5045760 -6.5045725 -6.5045580 -6.5044822 -5.7619098 -5.7619063 -3.3038423 -3.3038352 -3.2772193 -3.2772163 -3.2565004 -3.2564978 -1.5155898 -1.5151597 -1.5093352 -1.5092133 -1.5091530 -1.5084043 -1.5057792 -1.5051989 -1.5032175 -1.5031084 -1.5025607 -1.5023837 -1.5022477 -1.5020317 -1.5016762 -1.5014336 -1.4994361 -1.4985074 -1.4973488 -1.4964997 -0.2915661 -0.1882105 -0.0552437 -0.0429269 0.1964583 0.2745568 0.3037825 0.3941781 0.4374707 0.4770899 0.4970961 0.5006390 0.5045386 0.5184108 0.5298213 0.5325764 0.5516765 0.5645050 0.6903518 0.7245177 0.7482233 0.7883657 0.8721091 0.9030236 0.9313677 0.9381226 1.1313089 1.1956967 1.2045645 1.2432088 1.2671934 1.2965742 1.3012100 1.3470217 1.3647439 1.4099015 1.4465543 1.4699934 1.5129374 1.5351950 1.5588680 1.5658260 1.5963426 1.6276654 1.6594504 1.6814998 1.7205866 1.7443832 1.7622339 1.8172400 1.8323019 1.8809005 1.9190856 1.9536168 1.9605658 1.9898445 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.13333 421 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141274 -6.5141219 -6.5140785 -6.5140783 -6.5119887 -6.5119878 -6.5116735 -6.5116714 -6.5045750 -6.5045693 -6.5045540 -6.5044835 -5.7619063 -5.7619030 -3.3038996 -3.3038947 -3.2772135 -3.2772108 -3.2564946 -3.2564928 -1.5152816 -1.5148526 -1.5094662 -1.5087679 -1.5087546 -1.5085515 -1.5059181 -1.5053352 -1.5031866 -1.5030143 -1.5025317 -1.5024264 -1.5023348 -1.5020806 -1.5017430 -1.5015179 -1.4994055 -1.4984769 -1.4972902 -1.4965228 -0.2857718 -0.1827742 -0.0506301 -0.0384953 0.2021460 0.2798315 0.3086839 0.3939327 0.4390553 0.4720279 0.4930805 0.4973803 0.5036058 0.5195571 0.5227539 0.5325317 0.5516743 0.5671095 0.6742977 0.7233215 0.7413912 0.7709497 0.8745255 0.8978259 0.9040909 0.9096079 1.1113538 1.1890510 1.2016410 1.2303842 1.2643601 1.2885871 1.3147224 1.3570376 1.3690355 1.4093534 1.4512765 1.4697390 1.4904463 1.5402718 1.5703126 1.5954298 1.6006841 1.6298376 1.6717037 1.6990131 1.7285924 1.7582555 1.7802891 1.8185479 1.8279778 1.8968518 1.9313184 1.9442726 1.9825646 1.9905914 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.15556 422 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141307 -6.5141292 -6.5140898 -6.5140868 -6.5119908 -6.5119877 -6.5116716 -6.5116701 -6.5045757 -6.5045672 -6.5045502 -6.5044842 -5.7619025 -5.7618993 -3.3039653 -3.3039620 -3.2772070 -3.2772047 -3.2564886 -3.2564872 -1.5148513 -1.5145092 -1.5096387 -1.5088075 -1.5082833 -1.5082371 -1.5060466 -1.5054587 -1.5032254 -1.5028678 -1.5025552 -1.5024925 -1.5023636 -1.5020837 -1.5019279 -1.5015961 -1.4993641 -1.4984552 -1.4972918 -1.4965197 -0.2789407 -0.1763861 -0.0452362 -0.0333357 0.2087977 0.2859884 0.3143863 0.3932634 0.4403554 0.4667755 0.4838651 0.4930456 0.5038522 0.5160274 0.5203872 0.5312376 0.5516870 0.5699987 0.6606022 0.7233183 0.7241110 0.7658286 0.8640513 0.8693633 0.8839197 0.9115358 1.0872201 1.1723868 1.1991992 1.2127590 1.2518665 1.2799196 1.3499962 1.3572884 1.3734019 1.4079168 1.4447636 1.4611747 1.4909081 1.5461941 1.5893374 1.6075721 1.6271667 1.6353217 1.6768936 1.6934053 1.7357911 1.7805886 1.8088131 1.8245936 1.8383925 1.9018366 1.9226726 1.9508481 1.9729780 1.9898147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.17778 423 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141388 -6.5141369 -6.5141042 -6.5140965 -6.5119932 -6.5119897 -6.5116721 -6.5116716 -6.5045755 -6.5045666 -6.5045489 -6.5044874 -5.7618984 -5.7618954 -3.3040386 -3.3040363 -3.2772005 -3.2771983 -3.2564827 -3.2564816 -1.5144402 -1.5141485 -1.5098592 -1.5090411 -1.5077889 -1.5076901 -1.5062236 -1.5056590 -1.5033102 -1.5028393 -1.5027384 -1.5025183 -1.5023597 -1.5021425 -1.5020230 -1.5016434 -1.4993709 -1.4984644 -1.4972648 -1.4965535 -0.2710834 -0.1690696 -0.0390995 -0.0274969 0.2163715 0.2929788 0.3208366 0.3918508 0.4405022 0.4616953 0.4680737 0.4895242 0.5032911 0.5120459 0.5205112 0.5283596 0.5516554 0.5728257 0.6505451 0.7031495 0.7247208 0.7664797 0.8324343 0.8408254 0.8854141 0.9151920 1.0610862 1.1506967 1.1830158 1.2059367 1.2409419 1.2767644 1.3413046 1.3772352 1.3845952 1.4061909 1.4279049 1.4524564 1.5192853 1.5545690 1.5945134 1.6187962 1.6420541 1.6538174 1.6788141 1.6884464 1.7488863 1.8081426 1.8190113 1.8396990 1.8587130 1.9032078 1.9157001 1.9449614 1.9742397 1.9804070 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)) : 0.060 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= 0.04167 0.27273 0.20000 424 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141482 -6.5141425 -6.5141114 -6.5141062 -6.5119930 -6.5119896 -6.5116716 -6.5116679 -6.5045754 -6.5045663 -6.5045437 -6.5044902 -5.7618939 -5.7618910 -3.3041176 -3.3041143 -3.2771929 -3.2771908 -3.2564765 -3.2564751 -1.5140126 -1.5137523 -1.5100587 -1.5092436 -1.5071474 -1.5071098 -1.5063245 -1.5058228 -1.5034215 -1.5029573 -1.5029016 -1.5024400 -1.5023395 -1.5022585 -1.5018506 -1.5016419 -1.4993981 -1.4984567 -1.4972581 -1.4965437 -0.2622130 -0.1608552 -0.0322702 -0.0210412 0.2248134 0.3007334 0.3279707 0.3890449 0.4374788 0.4485029 0.4581537 0.4861547 0.5012524 0.5106577 0.5199033 0.5240170 0.5515364 0.5751189 0.6439658 0.6847739 0.7260614 0.7686908 0.8021438 0.8123885 0.8890206 0.9179710 1.0348694 1.1276197 1.1598615 1.2034352 1.2305414 1.2768303 1.3290410 1.3677490 1.3846563 1.4016218 1.4360929 1.4634737 1.5430679 1.5738245 1.5884117 1.6183724 1.6528291 1.6577248 1.6840296 1.7077537 1.7741384 1.8180608 1.8293947 1.8484943 1.8756561 1.8927818 1.9296081 1.9497117 1.9688545 1.9806569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.22222 425 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141593 -6.5141490 -6.5141244 -6.5141193 -6.5119932 -6.5119906 -6.5116697 -6.5116670 -6.5045754 -6.5045631 -6.5045401 -6.5044913 -5.7618892 -5.7618864 -3.3042008 -3.3041964 -3.2771851 -3.2771831 -3.2564698 -3.2564681 -1.5136020 -1.5133931 -1.5102626 -1.5095011 -1.5066317 -1.5065144 -1.5064062 -1.5059771 -1.5035601 -1.5031560 -1.5031206 -1.5024739 -1.5023214 -1.5022225 -1.5016760 -1.5015921 -1.4993514 -1.4984450 -1.4972103 -1.4965408 -0.2523466 -0.1517855 -0.0248198 -0.0140518 0.2340448 0.3091381 0.3357017 0.3832642 0.4267616 0.4316393 0.4570844 0.4827656 0.4984264 0.5102126 0.5169569 0.5200941 0.5512730 0.5763273 0.6401596 0.6701633 0.7273510 0.7705211 0.7745893 0.7873533 0.8919959 0.9188117 1.0103109 1.1052076 1.1374974 1.1961762 1.2214025 1.2777505 1.3180320 1.3457291 1.3805331 1.3935970 1.4451215 1.4935733 1.5530300 1.5758981 1.5981648 1.6301000 1.6449305 1.6633470 1.6882076 1.7450980 1.7980337 1.8201348 1.8266782 1.8515624 1.8841250 1.8920291 1.9433441 1.9560071 1.9699528 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 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= 0.04167 0.27273 0.24444 426 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141710 -6.5141510 -6.5141378 -6.5141326 -6.5119929 -6.5119908 -6.5116680 -6.5116651 -6.5045727 -6.5045614 -6.5045359 -6.5044925 -5.7618844 -5.7618816 -3.3042849 -3.3042803 -3.2771768 -3.2771752 -3.2564626 -3.2564607 -1.5131462 -1.5130374 -1.5104774 -1.5097402 -1.5067404 -1.5062084 -1.5058802 -1.5058378 -1.5037309 -1.5033479 -1.5033245 -1.5026227 -1.5022705 -1.5021007 -1.5014898 -1.5014535 -1.4993002 -1.4984350 -1.4971680 -1.4965179 -0.2415065 -0.1419173 -0.0168485 -0.0066337 0.2439506 0.3179881 0.3439109 0.3715040 0.4108660 0.4199284 0.4575688 0.4792385 0.4954129 0.5091739 0.5112122 0.5179591 0.5508221 0.5759275 0.6383772 0.6596189 0.7271363 0.7508400 0.7616730 0.7775436 0.8931662 0.9163506 0.9893570 1.0845486 1.1180080 1.1824598 1.2136289 1.2768485 1.3031618 1.3320637 1.3672170 1.4000446 1.4492654 1.5070465 1.5567946 1.5816398 1.6050146 1.6282398 1.6596534 1.6803357 1.6953272 1.7771343 1.7892745 1.8105410 1.8396242 1.8672892 1.8800548 1.8993547 1.9463186 1.9591205 1.9892019 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.26667 427 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141796 -6.5141595 -6.5141490 -6.5141440 -6.5119925 -6.5119903 -6.5116668 -6.5116640 -6.5045721 -6.5045590 -6.5045320 -6.5044933 -5.7618795 -5.7618769 -3.3043698 -3.3043653 -3.2771689 -3.2771673 -3.2564556 -3.2564537 -1.5127743 -1.5126809 -1.5106572 -1.5099739 -1.5069089 -1.5063802 -1.5052682 -1.5052348 -1.5038974 -1.5035361 -1.5035205 -1.5028331 -1.5022230 -1.5020128 -1.5013272 -1.5012202 -1.4992466 -1.4984268 -1.4971211 -1.4965233 -0.2297221 -0.1313315 -0.0085025 0.0010852 0.2543303 0.3266984 0.3523972 0.3531964 0.3977208 0.4087625 0.4583421 0.4752720 0.4923415 0.5043433 0.5081573 0.5154662 0.5501549 0.5736019 0.6379979 0.6526902 0.7184310 0.7384365 0.7456665 0.7797832 0.8911546 0.9094968 0.9739750 1.0660571 1.1027023 1.1658642 1.2036798 1.2657458 1.2905686 1.3304419 1.3589079 1.4073776 1.4504443 1.4975199 1.5534377 1.5950059 1.6054587 1.6393370 1.6738387 1.6893098 1.7282961 1.7640527 1.7838775 1.8098604 1.8453636 1.8723268 1.9019442 1.9146459 1.9421477 1.9568936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.28889 428 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141669 -6.5141572 -6.5141538 -6.5119916 -6.5119894 -6.5116676 -6.5116633 -6.5045712 -6.5045565 -6.5045290 -6.5044952 -5.7618748 -5.7618723 -3.3044538 -3.3044482 -3.2771611 -3.2771597 -3.2564487 -3.2564467 -1.5124455 -1.5123290 -1.5108105 -1.5101941 -1.5070839 -1.5065677 -1.5046515 -1.5045977 -1.5040769 -1.5037193 -1.5036856 -1.5030361 -1.5021762 -1.5019560 -1.5011326 -1.5009685 -1.4991917 -1.4984198 -1.4970807 -1.4965369 -0.2170308 -0.1201397 -0.0000054 0.0089658 0.2647269 0.3278828 0.3387443 0.3606413 0.3832027 0.4015912 0.4586383 0.4704140 0.4891692 0.4989575 0.5052018 0.5124071 0.5492604 0.5694570 0.6385803 0.6485692 0.7027062 0.7289194 0.7417125 0.7820523 0.8849810 0.8989225 0.9646065 1.0497103 1.0920572 1.1501130 1.1895331 1.2417689 1.2900169 1.3339747 1.3554320 1.4141077 1.4463517 1.4866643 1.5403723 1.5964826 1.6085182 1.6653363 1.6832595 1.7022628 1.7400103 1.7635136 1.7742670 1.8023875 1.8630604 1.8680716 1.9069361 1.9406415 1.9534340 1.9652745 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.31111 429 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141747 -6.5141678 -6.5141652 -6.5119936 -6.5119911 -6.5116681 -6.5116627 -6.5045714 -6.5045555 -6.5045258 -6.5044968 -5.7618702 -5.7618679 -3.3045345 -3.3045292 -3.2771546 -3.2771521 -3.2564420 -3.2564400 -1.5121445 -1.5120344 -1.5109446 -1.5104226 -1.5072360 -1.5067438 -1.5042667 -1.5041400 -1.5040935 -1.5038567 -1.5037667 -1.5032094 -1.5021704 -1.5019313 -1.5008914 -1.5006998 -1.4991391 -1.4984577 -1.4970359 -1.4965444 -0.2034824 -0.1085057 0.0082898 0.0168826 0.2734647 0.3099578 0.3401970 0.3648178 0.3749149 0.3970456 0.4572659 0.4648529 0.4856840 0.4945347 0.5012571 0.5090337 0.5481409 0.5640630 0.6397582 0.6464200 0.6890429 0.7196994 0.7439537 0.7827534 0.8759589 0.8864442 0.9593988 1.0352695 1.0852291 1.1379895 1.1718653 1.2155462 1.2939800 1.3371719 1.3562204 1.4171762 1.4403061 1.4797627 1.5244917 1.5983280 1.6112496 1.6757153 1.6820196 1.7232743 1.7393127 1.7472692 1.7779045 1.8220826 1.8640533 1.8728280 1.9037630 1.9551091 1.9674744 1.9876396 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.27273 0.33333 430 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141929 -6.5141796 -6.5141747 -6.5141683 -6.5119908 -6.5119878 -6.5116654 -6.5116597 -6.5045695 -6.5045517 -6.5045209 -6.5044953 -5.7618656 -5.7618636 -3.3046094 -3.3046054 -3.2771472 -3.2771440 -3.2564345 -3.2564336 -1.5118987 -1.5117985 -1.5109501 -1.5105699 -1.5073593 -1.5068702 -1.5043794 -1.5041517 -1.5040535 -1.5035929 -1.5033212 -1.5031872 -1.5020903 -1.5019225 -1.5006225 -1.5003887 -1.4990641 -1.4984393 -1.4969664 -1.4965226 -0.1891420 -0.0966717 0.0158593 0.0247634 0.2725805 0.3012176 0.3296273 0.3669709 0.3802768 0.3942906 0.4509641 0.4614007 0.4814969 0.4908592 0.4969776 0.5058642 0.5468189 0.5581965 0.6412805 0.6455890 0.6791283 0.7133313 0.7472810 0.7805818 0.8680031 0.8728208 0.9560185 1.0223645 1.0806226 1.1308222 1.1528345 1.1905447 1.3001196 1.3337893 1.3624276 1.4136637 1.4413208 1.4703847 1.5144787 1.5973994 1.6168355 1.6694023 1.6763264 1.7136564 1.7340841 1.7618726 1.7851619 1.8472478 1.8585303 1.8779014 1.9106561 1.9596173 1.9742478 1.9945077 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 93 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 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.27273 0.35556 431 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142000 -6.5141863 -6.5141797 -6.5141769 -6.5119883 -6.5119873 -6.5116626 -6.5116600 -6.5045677 -6.5045494 -6.5045179 -6.5044949 -5.7618613 -5.7618598 -3.3046783 -3.3046765 -3.2771404 -3.2771376 -3.2564279 -3.2564278 -1.5117606 -1.5116281 -1.5109061 -1.5106976 -1.5074843 -1.5070294 -1.5045367 -1.5042948 -1.5041629 -1.5036876 -1.5028153 -1.5027486 -1.5020469 -1.5018779 -1.5003849 -1.5001429 -1.4990016 -1.4984407 -1.4969103 -1.4965369 -0.1740987 -0.0850110 0.0221054 0.0324994 0.2589459 0.3049826 0.3138839 0.3727809 0.3844892 0.3960627 0.4406825 0.4595113 0.4763265 0.4874217 0.4932883 0.5034200 0.5452908 0.5524734 0.6429003 0.6456001 0.6728779 0.7089740 0.7508508 0.7749364 0.8585844 0.8643598 0.9529128 1.0107948 1.0767846 1.1248064 1.1368282 1.1697569 1.3073639 1.3223353 1.3723800 1.4095395 1.4448382 1.4586726 1.5120163 1.5945227 1.6238796 1.6522559 1.6645614 1.7115386 1.7265854 1.7518545 1.8199428 1.8509702 1.8526571 1.8883564 1.9305330 1.9520504 1.9775895 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 93 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 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.27273 0.37778 432 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142033 -6.5141983 -6.5141874 -6.5141865 -6.5119905 -6.5119845 -6.5116614 -6.5116584 -6.5045672 -6.5045491 -6.5045133 -6.5044934 -5.7618576 -5.7618564 -3.3047410 -3.3047407 -3.2771338 -3.2771323 -3.2564226 -3.2564225 -1.5117357 -1.5114978 -1.5108537 -1.5107241 -1.5075976 -1.5072170 -1.5046746 -1.5044816 -1.5042702 -1.5038830 -1.5024018 -1.5023452 -1.5019627 -1.5018377 -1.5000976 -1.4999007 -1.4989305 -1.4984605 -1.4968679 -1.4965474 -0.1584708 -0.0741093 0.0266652 0.0397584 0.2444484 0.2907275 0.3186503 0.3752245 0.3870468 0.4026086 0.4301893 0.4571008 0.4706207 0.4839227 0.4906686 0.5018714 0.5435563 0.5472057 0.6443806 0.6462098 0.6697177 0.7056622 0.7535882 0.7672697 0.8452382 0.8650630 0.9492647 1.0013011 1.0708944 1.1135200 1.1259240 1.1606362 1.3052146 1.3149435 1.3830078 1.4053595 1.4426697 1.4562916 1.5132815 1.5917828 1.6263655 1.6345092 1.6504909 1.7107804 1.7160954 1.7537585 1.8262959 1.8455240 1.8579797 1.9109852 1.9319439 1.9463960 1.9966196 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.27273 0.40000 433 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142112 -6.5142032 -6.5141992 -6.5141946 -6.5119918 -6.5119869 -6.5116615 -6.5116578 -6.5045679 -6.5045501 -6.5045125 -6.5044955 -5.7618545 -5.7618535 -3.3047968 -3.3047955 -3.2771292 -3.2771273 -3.2564189 -3.2564183 -1.5118132 -1.5114841 -1.5108123 -1.5106721 -1.5076846 -1.5073408 -1.5047928 -1.5046426 -1.5043902 -1.5040964 -1.5022267 -1.5020960 -1.5018208 -1.5017381 -1.4998512 -1.4997045 -1.4988756 -1.4984919 -1.4968372 -1.4965587 -0.1424221 -0.0648783 0.0296782 0.0459467 0.2328783 0.2729400 0.3273368 0.3740795 0.3888811 0.4085122 0.4246670 0.4535795 0.4653165 0.4803349 0.4891067 0.5010109 0.5415792 0.5425223 0.6455215 0.6472644 0.6689287 0.7026228 0.7520774 0.7621536 0.8343968 0.8683288 0.9449592 0.9955173 1.0585139 1.1008765 1.1176796 1.1650463 1.2862221 1.3204340 1.3867935 1.4042267 1.4440570 1.4579358 1.5165049 1.5882020 1.6129408 1.6213165 1.6471396 1.6981557 1.7171632 1.7614499 1.8152121 1.8402205 1.8708014 1.9016039 1.9420598 1.9607651 1.9933892 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.27273 0.42222 434 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142141 -6.5142103 -6.5142054 -6.5141988 -6.5119926 -6.5119879 -6.5116598 -6.5116564 -6.5045644 -6.5045515 -6.5045085 -6.5044954 -5.7618517 -5.7618511 -3.3048411 -3.3048400 -3.2771247 -3.2771230 -3.2564157 -3.2564136 -1.5118823 -1.5115865 -1.5107333 -1.5106014 -1.5077373 -1.5074211 -1.5048643 -1.5047432 -1.5044385 -1.5041749 -1.5021510 -1.5019833 -1.5016039 -1.5015381 -1.4996668 -1.4995333 -1.4988134 -1.4984784 -1.4967917 -1.4965690 -0.1261816 -0.0586252 0.0319208 0.0503747 0.2250191 0.2571013 0.3337025 0.3721758 0.3864258 0.4122659 0.4275338 0.4496307 0.4607168 0.4767985 0.4885086 0.5004755 0.5383545 0.5395677 0.6463933 0.6484469 0.6698286 0.6993287 0.7461277 0.7604710 0.8280835 0.8711711 0.9415669 0.9945815 1.0407038 1.0830526 1.1212566 1.1747117 1.2674693 1.3208011 1.3815516 1.4126258 1.4511597 1.4584077 1.5215422 1.5772360 1.6037235 1.6060866 1.6481379 1.6875133 1.7198961 1.7708034 1.8017939 1.8391317 1.8813041 1.8848139 1.9336838 1.9785542 1.9958271 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= 0.04167 0.27273 0.44444 435 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142134 -6.5142109 -6.5142023 -6.5119905 -6.5119883 -6.5116595 -6.5116549 -6.5045635 -6.5045497 -6.5045047 -6.5044957 -5.7618496 -5.7618493 -3.3048755 -3.3048745 -3.2771210 -3.2771198 -3.2564116 -3.2564110 -1.5119021 -1.5117261 -1.5106557 -1.5105249 -1.5077720 -1.5074892 -1.5049176 -1.5048038 -1.5044854 -1.5042667 -1.5021125 -1.5019711 -1.5013807 -1.5013185 -1.4995058 -1.4994096 -1.4987536 -1.4984689 -1.4966939 -1.4965791 -0.1100775 -0.0568086 0.0346274 0.0524266 0.2207207 0.2441272 0.3370977 0.3666597 0.3867167 0.4161569 0.4310447 0.4480430 0.4565989 0.4733685 0.4888544 0.4997599 0.5351681 0.5373853 0.6470920 0.6494742 0.6718450 0.6955540 0.7415121 0.7570581 0.8274900 0.8704730 0.9423567 0.9980594 1.0214747 1.0645182 1.1308524 1.1841824 1.2518356 1.3132332 1.3816994 1.4188775 1.4576207 1.4632065 1.5271652 1.5611587 1.5867496 1.6067073 1.6450804 1.6821369 1.7238520 1.7772717 1.7917977 1.8424955 1.8646303 1.8952884 1.9223132 1.9658661 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.27273 0.46667 436 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142191 -6.5142153 -6.5142048 -6.5119956 -6.5119889 -6.5116591 -6.5116546 -6.5045632 -6.5045520 -6.5045079 -6.5044950 -5.7618481 -5.7618481 -3.3048991 -3.3048981 -3.2771188 -3.2771177 -3.2564097 -3.2564095 -1.5119599 -1.5118379 -1.5106027 -1.5104886 -1.5077867 -1.5075432 -1.5049781 -1.5048909 -1.5045149 -1.5043735 -1.5021232 -1.5019663 -1.5012169 -1.5011907 -1.4994255 -1.4993426 -1.4987067 -1.4985073 -1.4966973 -1.4966020 -0.0945868 -0.0602495 0.0386342 0.0517967 0.2193109 0.2345471 0.3389977 0.3585083 0.3918269 0.4190867 0.4300733 0.4500696 0.4542500 0.4700234 0.4901041 0.4984127 0.5332208 0.5353035 0.6475983 0.6502093 0.6744372 0.6915701 0.7400533 0.7516684 0.8315883 0.8654401 0.9489845 0.9992893 1.0090030 1.0471330 1.1425254 1.1881858 1.2435713 1.3010792 1.3879985 1.4173869 1.4646701 1.4721421 1.5289530 1.5490924 1.5730603 1.6074759 1.6411762 1.6791063 1.7307144 1.7681397 1.7988740 1.8426414 1.8537552 1.9055189 1.9116395 1.9531294 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)) : 0.070 4921.030 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 = 0.3 K= 0.04167 0.27273 0.48889 437 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142167 -6.5142115 -6.5142087 -6.5119932 -6.5119875 -6.5116557 -6.5116548 -6.5045626 -6.5045505 -6.5045065 -6.5044918 -5.7618475 -5.7618474 -3.3049106 -3.3049095 -3.2771176 -3.2771167 -3.2564085 -3.2564081 -1.5119426 -1.5118769 -1.5105601 -1.5104565 -1.5077021 -1.5075906 -1.5049946 -1.5049015 -1.5044933 -1.5043523 -1.5020865 -1.5019293 -1.5011149 -1.5011108 -1.4993528 -1.4992891 -1.4986431 -1.4985558 -1.4966338 -1.4966006 -0.0804081 -0.0685245 0.0434717 0.0488383 0.2196798 0.2289181 0.3408117 0.3522772 0.3967222 0.4194880 0.4286432 0.4492021 0.4570539 0.4670936 0.4918240 0.4966324 0.5327489 0.5336339 0.6478672 0.6505938 0.6766955 0.6884933 0.7417914 0.7460404 0.8369876 0.8593402 0.9586547 0.9856744 1.0178913 1.0316804 1.1523298 1.1852905 1.2435371 1.2912647 1.3961622 1.4109862 1.4731801 1.4772706 1.5240991 1.5458985 1.5658129 1.6066260 1.6398933 1.6769264 1.7404816 1.7552410 1.8122433 1.8279218 1.8585679 1.8998752 1.9180240 1.9427881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.00000 438 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140894 -6.5140467 -6.5140421 -6.5119863 -6.5119835 -6.5116762 -6.5116721 -6.5045721 -6.5045711 -6.5045596 -6.5044846 -5.7619175 -5.7619144 -3.3036985 -3.3036928 -3.2772321 -3.2772299 -3.2565119 -3.2565084 -1.5163091 -1.5158986 -1.5102053 -1.5101293 -1.5087515 -1.5079803 -1.5052877 -1.5047656 -1.5034239 -1.5033319 -1.5025253 -1.5023126 -1.5018381 -1.5015659 -1.5014719 -1.5010960 -1.4993756 -1.4985900 -1.4973660 -1.4965393 -0.2982385 -0.2142978 -0.0625900 -0.0501640 0.1865710 0.2577108 0.2952601 0.4079363 0.4251390 0.4985834 0.4986914 0.5011980 0.5091778 0.5121725 0.5320917 0.5437021 0.5516141 0.5577864 0.7183383 0.7407756 0.7856338 0.8303455 0.8708932 0.8839969 1.0442326 1.0509845 1.1413599 1.1579915 1.1828691 1.1972832 1.2728309 1.3225582 1.3446019 1.3791883 1.3843928 1.4057109 1.4264244 1.4657592 1.5187066 1.5216626 1.5318767 1.5589029 1.5853601 1.6130264 1.6593141 1.6769290 1.7062794 1.7076827 1.7404942 1.7810493 1.8099288 1.8284550 1.8789447 1.9088084 1.9265061 1.9727991 1.9877539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.31818 0.02222 439 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5140906 -6.5140473 -6.5140447 -6.5119868 -6.5119848 -6.5116762 -6.5116720 -6.5045730 -6.5045717 -6.5045594 -6.5044861 -5.7619172 -5.7619141 -3.3037045 -3.3036989 -3.2772317 -3.2772294 -3.2565115 -3.2565081 -1.5162780 -1.5158652 -1.5101518 -1.5101013 -1.5087759 -1.5080170 -1.5053189 -1.5047645 -1.5034121 -1.5033186 -1.5025260 -1.5023224 -1.5018670 -1.5015794 -1.5014842 -1.5011459 -1.4993771 -1.4985872 -1.4973665 -1.4965976 -0.2977101 -0.2137922 -0.0621629 -0.0497516 0.1870921 0.2581925 0.2957396 0.4079722 0.4253129 0.4960367 0.4997067 0.5014811 0.5094402 0.5121247 0.5324573 0.5434368 0.5515501 0.5580457 0.7182190 0.7408860 0.7811677 0.8297625 0.8695291 0.8816404 1.0381325 1.0442750 1.1464930 1.1590593 1.1842639 1.2011663 1.2737224 1.3258183 1.3424244 1.3698649 1.3820120 1.4074499 1.4304478 1.4552283 1.5138886 1.5384511 1.5426310 1.5612610 1.5835212 1.6145385 1.6522846 1.6768243 1.6829417 1.7204688 1.7540328 1.7798984 1.8205147 1.8287420 1.8640102 1.9124436 1.9304650 1.9752756 1.9875761 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 96 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1182.730 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.04444 440 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140990 -6.5140514 -6.5140458 -6.5119857 -6.5119847 -6.5116762 -6.5116722 -6.5045722 -6.5045710 -6.5045587 -6.5044858 -5.7619162 -5.7619131 -3.3037228 -3.3037164 -3.2772300 -3.2772278 -3.2565101 -3.2565065 -1.5161891 -1.5158458 -1.5100224 -1.5099945 -1.5088340 -1.5080584 -1.5053925 -1.5048335 -1.5033865 -1.5033032 -1.5025285 -1.5023292 -1.5019248 -1.5016201 -1.5015231 -1.5011680 -1.4993680 -1.4985771 -1.4973552 -1.4965739 -0.2961257 -0.2122766 -0.0608832 -0.0485164 0.1886541 0.2596340 0.2971755 0.4080615 0.4258376 0.4924367 0.5001056 0.5011972 0.5093634 0.5126880 0.5334022 0.5425101 0.5513949 0.5588539 0.7176815 0.7411096 0.7692042 0.8267836 0.8628534 0.8795050 1.0211684 1.0262464 1.1535148 1.1682417 1.1862371 1.2134221 1.2765671 1.3245600 1.3337086 1.3579253 1.3869474 1.3989788 1.4334036 1.4451462 1.5269306 1.5486935 1.5607340 1.5708155 1.5801592 1.6140575 1.6482964 1.6594256 1.6841768 1.7118093 1.7805317 1.7865014 1.8277484 1.8342686 1.8479083 1.9123567 1.9422836 1.9624902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.06667 441 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5141055 -6.5140556 -6.5140509 -6.5119857 -6.5119821 -6.5116762 -6.5116721 -6.5045713 -6.5045700 -6.5045550 -6.5044853 -5.7619146 -5.7619115 -3.3037521 -3.3037452 -3.2772273 -3.2772249 -3.2565078 -3.2565038 -1.5160313 -1.5157187 -1.5098274 -1.5097938 -1.5089252 -1.5081472 -1.5054773 -1.5049401 -1.5033248 -1.5032455 -1.5025125 -1.5023372 -1.5019751 -1.5017373 -1.5015483 -1.5012194 -1.4993606 -1.4985702 -1.4973188 -1.4965277 -0.2934869 -0.2097537 -0.0587566 -0.0464655 0.1912494 0.2620259 0.2995608 0.4081418 0.4267109 0.4883278 0.4992685 0.5010541 0.5080233 0.5142713 0.5345427 0.5405605 0.5512499 0.5602968 0.7158149 0.7407441 0.7539159 0.8172683 0.8546766 0.8806108 0.9961572 1.0010351 1.1520995 1.1829309 1.1963006 1.2287337 1.2827338 1.3015115 1.3248398 1.3571204 1.3811814 1.3987949 1.4250366 1.4606969 1.5402420 1.5510104 1.5630014 1.5733157 1.5882216 1.6193720 1.6471499 1.6656673 1.6896833 1.7023643 1.7801655 1.8037967 1.8132639 1.8383846 1.8782616 1.9061930 1.9444430 1.9676855 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 96 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)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.08889 442 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141095 -6.5140643 -6.5140626 -6.5119863 -6.5119841 -6.5116773 -6.5116727 -6.5045712 -6.5045702 -6.5045544 -6.5044866 -5.7619123 -5.7619093 -3.3037920 -3.3037848 -3.2772237 -3.2772214 -3.2565046 -3.2565005 -1.5158355 -1.5154970 -1.5095695 -1.5095423 -1.5090721 -1.5083238 -1.5056208 -1.5050834 -1.5032490 -1.5031878 -1.5025654 -1.5023735 -1.5020291 -1.5018726 -1.5016418 -1.5013134 -1.4993506 -1.4985675 -1.4972978 -1.4965381 -0.2897965 -0.2062291 -0.0557926 -0.0436126 0.1948649 0.2653510 0.3028832 0.4081185 0.4279159 0.4838967 0.4970191 0.5013341 0.5059637 0.5160507 0.5353671 0.5371594 0.5512075 0.5624200 0.7094365 0.7357425 0.7450031 0.7994047 0.8517006 0.8832455 0.9661417 0.9718276 1.1456585 1.1841066 1.2240338 1.2364296 1.2800044 1.2942597 1.3065277 1.3589738 1.3661088 1.4044065 1.4328290 1.4770621 1.5254818 1.5545514 1.5597132 1.5785216 1.5994822 1.6373019 1.6508773 1.6783781 1.6981373 1.7124816 1.7632473 1.7918290 1.8157141 1.8663943 1.8997182 1.9125849 1.9428645 1.9816459 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 96 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.11111 443 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141181 -6.5141131 -6.5140715 -6.5140664 -6.5119860 -6.5119840 -6.5116720 -6.5116683 -6.5045716 -6.5045676 -6.5045466 -6.5044850 -5.7619094 -5.7619065 -3.3038403 -3.3038345 -3.2772185 -3.2772165 -3.2564990 -3.2564960 -1.5155274 -1.5151831 -1.5092370 -1.5091884 -1.5091400 -1.5084684 -1.5056928 -1.5052017 -1.5031700 -1.5030628 -1.5025432 -1.5023541 -1.5021232 -1.5019373 -1.5016342 -1.5013952 -1.4993518 -1.4985355 -1.4972410 -1.4965554 -0.2850585 -0.2017101 -0.0520054 -0.0399766 0.1994832 0.2695852 0.3071256 0.4078797 0.4293897 0.4792156 0.4940819 0.4998592 0.5046766 0.5176355 0.5318591 0.5355825 0.5512814 0.5651844 0.6954700 0.7306345 0.7418710 0.7792671 0.8524399 0.8867172 0.9336615 0.9405389 1.1334201 1.1835365 1.2247125 1.2477548 1.2708832 1.2922378 1.3048011 1.3602171 1.3653702 1.4041575 1.4441415 1.4783604 1.5085194 1.5556264 1.5678896 1.5835724 1.6124149 1.6527006 1.6617551 1.6850608 1.7127524 1.7339289 1.7471524 1.7919825 1.8142496 1.8779087 1.9167821 1.9328960 1.9583620 1.9863491 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 97 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)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.13333 444 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141286 -6.5141218 -6.5140786 -6.5140772 -6.5119882 -6.5119868 -6.5116730 -6.5116682 -6.5045749 -6.5045670 -6.5045464 -6.5044884 -5.7619061 -5.7619033 -3.3038986 -3.3038953 -3.2772131 -3.2772112 -3.2564945 -3.2564922 -1.5152304 -1.5148758 -1.5093945 -1.5087763 -1.5087368 -1.5086274 -1.5058369 -1.5053637 -1.5031759 -1.5029892 -1.5025381 -1.5024085 -1.5023026 -1.5019813 -1.5018444 -1.5015055 -1.4993664 -1.4985438 -1.4972563 -1.4965662 -0.2792795 -0.1962092 -0.0474149 -0.0355856 0.2050781 0.2746926 0.3122613 0.4072718 0.4309772 0.4742776 0.4901407 0.4951758 0.5050215 0.5188524 0.5251525 0.5345861 0.5514139 0.5684074 0.6789500 0.7279302 0.7337363 0.7661317 0.8545959 0.8906334 0.9003978 0.9087751 1.1150435 1.1805619 1.2084279 1.2359514 1.2616865 1.3057396 1.3172820 1.3651116 1.3743434 1.4052313 1.4382433 1.4707327 1.4950930 1.5661939 1.5820134 1.6002951 1.6173178 1.6586471 1.6761139 1.6887637 1.7131277 1.7484784 1.7707884 1.7948684 1.8216193 1.8789045 1.9313414 1.9427696 1.9802508 1.9901999 1.9974795 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.15556 445 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141316 -6.5141282 -6.5140909 -6.5140865 -6.5119909 -6.5119890 -6.5116739 -6.5116653 -6.5045762 -6.5045663 -6.5045438 -6.5044921 -5.7619023 -5.7618997 -3.3039649 -3.3039632 -3.2772073 -3.2772048 -3.2564891 -3.2564873 -1.5147718 -1.5145137 -1.5096086 -1.5089136 -1.5082717 -1.5082168 -1.5059898 -1.5055112 -1.5032158 -1.5029032 -1.5025854 -1.5024768 -1.5023773 -1.5020348 -1.5019525 -1.5015798 -1.4993777 -1.4985370 -1.4972271 -1.4965963 -0.2724674 -0.1897405 -0.0420491 -0.0304766 0.2116172 0.2806269 0.3182591 0.4061015 0.4323350 0.4690935 0.4825772 0.4897141 0.5054433 0.5183863 0.5196757 0.5322182 0.5515450 0.5717776 0.6645152 0.7128004 0.7312422 0.7632908 0.8552500 0.8676395 0.8789086 0.8952083 1.0919690 1.1691552 1.1941849 1.2162098 1.2507008 1.3042235 1.3556942 1.3689204 1.3766395 1.4065144 1.4217517 1.4663878 1.4915528 1.5783412 1.5937227 1.6218465 1.6239849 1.6594210 1.6795396 1.6868882 1.7252702 1.7698525 1.7946719 1.8063353 1.8405016 1.8846660 1.9251148 1.9502879 1.9686050 1.9928026 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)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.17778 446 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141406 -6.5141374 -6.5141060 -6.5141011 -6.5119942 -6.5119915 -6.5116734 -6.5116669 -6.5045767 -6.5045679 -6.5045426 -6.5044934 -5.7618982 -5.7618956 -3.3040392 -3.3040369 -3.2772005 -3.2771984 -3.2564833 -3.2564817 -1.5144018 -1.5141620 -1.5098273 -1.5091467 -1.5077853 -1.5077366 -1.5061595 -1.5057119 -1.5033195 -1.5029194 -1.5027551 -1.5024958 -1.5023562 -1.5021780 -1.5019441 -1.5016250 -1.4993752 -1.4985541 -1.4972389 -1.4965999 -0.2646327 -0.1823245 -0.0359455 -0.0247001 0.2190556 0.2873207 0.3250735 0.4040204 0.4326974 0.4638334 0.4688446 0.4854843 0.5047143 0.5139315 0.5198324 0.5283687 0.5516169 0.5749094 0.6536640 0.6937157 0.7322614 0.7648847 0.8347132 0.8401004 0.8679716 0.8991937 1.0664289 1.1482848 1.1779482 1.2038866 1.2414434 1.3020446 1.3644636 1.3736398 1.3795766 1.4060738 1.4175887 1.4548173 1.5157448 1.5833585 1.5924173 1.6266818 1.6397711 1.6680927 1.6837299 1.6926877 1.7425141 1.7962768 1.8050123 1.8319649 1.8558076 1.8977041 1.9210568 1.9484415 1.9572821 1.9816445 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)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.20000 447 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141480 -6.5141436 -6.5141138 -6.5141103 -6.5119944 -6.5119914 -6.5116721 -6.5116651 -6.5045773 -6.5045660 -6.5045390 -6.5044939 -5.7618937 -5.7618913 -3.3041180 -3.3041152 -3.2771930 -3.2771909 -3.2564768 -3.2564752 -1.5139794 -1.5137765 -1.5100154 -1.5093717 -1.5071465 -1.5071116 -1.5062763 -1.5058707 -1.5034331 -1.5030622 -1.5029235 -1.5024332 -1.5023178 -1.5022728 -1.5018364 -1.5016024 -1.4993357 -1.4985394 -1.4972039 -1.4965997 -0.2557893 -0.1739887 -0.0291552 -0.0183223 0.2273349 0.2946797 0.3326375 0.4002740 0.4304610 0.4510224 0.4596210 0.4816289 0.5022179 0.5123124 0.5190684 0.5234444 0.5515567 0.5773713 0.6463866 0.6771220 0.7337611 0.7680768 0.8048234 0.8121085 0.8704912 0.9025170 1.0404091 1.1250813 1.1550077 1.1998403 1.2320295 1.2983619 1.3459515 1.3635831 1.3833393 1.4065002 1.4289360 1.4611537 1.5484974 1.5723418 1.5968090 1.6294647 1.6363772 1.6798954 1.6956374 1.7119431 1.7733975 1.8005605 1.8285534 1.8471451 1.8647380 1.9075524 1.9236109 1.9497522 1.9564523 1.9734968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.22222 448 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141566 -6.5141508 -6.5141246 -6.5141195 -6.5119944 -6.5119909 -6.5116702 -6.5116659 -6.5045769 -6.5045639 -6.5045353 -6.5044955 -5.7618890 -5.7618866 -3.3042003 -3.3041972 -3.2771848 -3.2771834 -3.2564701 -3.2564681 -1.5135750 -1.5133967 -1.5102355 -1.5095758 -1.5066157 -1.5065179 -1.5063405 -1.5060154 -1.5035911 -1.5032314 -1.5030906 -1.5025600 -1.5022690 -1.5022005 -1.5016770 -1.5015451 -1.4992980 -1.4985249 -1.4971802 -1.4965837 -0.2459555 -0.1647699 -0.0217494 -0.0114317 0.2363682 0.3025542 0.3408298 0.3930279 0.4231141 0.4339797 0.4572303 0.4778655 0.4989945 0.5117260 0.5153952 0.5197978 0.5513115 0.5787244 0.6420258 0.6643785 0.7349667 0.7716549 0.7777100 0.7857540 0.8740692 0.9042733 1.0155269 1.1029295 1.1314750 1.1955073 1.2211476 1.2934534 1.3192139 1.3587028 1.3865151 1.3953529 1.4337564 1.4829883 1.5639861 1.5689197 1.6166319 1.6255774 1.6356556 1.6887967 1.7000049 1.7497256 1.7983064 1.8047725 1.8340478 1.8597799 1.8770779 1.8936188 1.9379020 1.9519509 1.9597365 1.9901613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.24444 449 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141710 -6.5141544 -6.5141387 -6.5141323 -6.5119939 -6.5119913 -6.5116671 -6.5116644 -6.5045752 -6.5045605 -6.5045305 -6.5044959 -5.7618842 -5.7618819 -3.3042849 -3.3042814 -3.2771769 -3.2771754 -3.2564629 -3.2564609 -1.5131539 -1.5130401 -1.5104372 -1.5098255 -1.5066854 -1.5062619 -1.5058879 -1.5058153 -1.5037494 -1.5034204 -1.5033164 -1.5027149 -1.5021840 -1.5021011 -1.5014506 -1.5014151 -1.4992476 -1.4985110 -1.4971244 -1.4965777 -0.2351545 -0.1547173 -0.0138254 -0.0041426 0.2460218 0.3106805 0.3492676 0.3797255 0.4100535 0.4221910 0.4568873 0.4741012 0.4957309 0.5092278 0.5108466 0.5175797 0.5508372 0.5785981 0.6398156 0.6555272 0.7329913 0.7566637 0.7609448 0.7772860 0.8769271 0.9033703 0.9933399 1.0832327 1.1100050 1.1862433 1.2096050 1.2848145 1.2961117 1.3542702 1.3801389 1.3988374 1.4354590 1.4839180 1.5600569 1.5853415 1.6238692 1.6317136 1.6616349 1.6987059 1.7040539 1.7794232 1.7929396 1.8101737 1.8501770 1.8711644 1.8771589 1.8910315 1.9381917 1.9524892 1.9824217 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.26667 450 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141789 -6.5141598 -6.5141490 -6.5141440 -6.5119924 -6.5119907 -6.5116641 -6.5116639 -6.5045721 -6.5045585 -6.5045266 -6.5044960 -5.7618793 -5.7618771 -3.3043695 -3.3043656 -3.2771687 -3.2771675 -3.2564556 -3.2564535 -1.5127415 -1.5126857 -1.5106177 -1.5100536 -1.5068506 -1.5064107 -1.5052728 -1.5052238 -1.5039171 -1.5036301 -1.5034821 -1.5028894 -1.5021260 -1.5019927 -1.5012659 -1.5011900 -1.4991940 -1.4984983 -1.4970763 -1.4965625 -0.2234172 -0.1438998 -0.0055249 0.0034017 0.2560553 0.3184483 0.3532361 0.3656569 0.3946024 0.4145711 0.4574257 0.4701441 0.4925136 0.5033362 0.5087954 0.5148827 0.5501096 0.5768030 0.6391134 0.6499148 0.7204566 0.7412993 0.7501021 0.7812392 0.8780530 0.8987446 0.9754866 1.0662585 1.0924839 1.1710077 1.1976476 1.2605430 1.2911350 1.3462169 1.3799117 1.4061327 1.4330605 1.4739893 1.5418842 1.6072833 1.6351088 1.6431384 1.6877663 1.7102972 1.7207580 1.7697422 1.7932280 1.8183922 1.8501102 1.8636690 1.8946973 1.9188282 1.9327410 1.9526355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.28889 451 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141810 -6.5141666 -6.5141563 -6.5141529 -6.5119919 -6.5119887 -6.5116632 -6.5116618 -6.5045678 -6.5045569 -6.5045230 -6.5044957 -5.7618745 -5.7618725 -3.3044530 -3.3044482 -3.2771607 -3.2771598 -3.2564473 -3.2564470 -1.5123884 -1.5122928 -1.5107762 -1.5102584 -1.5070133 -1.5065847 -1.5046335 -1.5045805 -1.5040907 -1.5037325 -1.5036337 -1.5030870 -1.5021181 -1.5019253 -1.5010436 -1.5009316 -1.4991293 -1.4984794 -1.4970276 -1.4965673 -0.2107827 -0.1324130 0.0029382 0.0110348 0.2659022 0.3233314 0.3377215 0.3703937 0.3791388 0.4091667 0.4579246 0.4655275 0.4892397 0.4981915 0.5054946 0.5115075 0.5491207 0.5734501 0.6394342 0.6466520 0.7039260 0.7257911 0.7516123 0.7845418 0.8767372 0.8901805 0.9631523 1.0513242 1.0806204 1.1529836 1.1831551 1.2339243 1.2916212 1.3371856 1.3842790 1.4130993 1.4258309 1.4676554 1.5217840 1.6137212 1.6390260 1.6774986 1.6905423 1.7233247 1.7506117 1.7621617 1.7917319 1.8013999 1.8509793 1.8733568 1.8997518 1.9308898 1.9508205 1.9725430 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)) : 0.030 3926.592 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= 0.04167 0.31818 0.31111 452 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141896 -6.5141739 -6.5141674 -6.5141625 -6.5119927 -6.5119903 -6.5116634 -6.5116616 -6.5045682 -6.5045572 -6.5045199 -6.5044980 -5.7618698 -5.7618680 -3.3045333 -3.3045294 -3.2771539 -3.2771521 -3.2564409 -3.2564405 -1.5120782 -1.5120167 -1.5109083 -1.5104770 -1.5071751 -1.5067421 -1.5042716 -1.5041036 -1.5040778 -1.5038783 -1.5037595 -1.5032568 -1.5021609 -1.5018812 -1.5008040 -1.5006724 -1.4990869 -1.4985235 -1.4969796 -1.4965710 -0.1973055 -0.1203933 0.0112175 0.0185964 0.2736345 0.3138534 0.3297877 0.3646413 0.3821560 0.4046251 0.4579145 0.4595497 0.4856243 0.4938556 0.5012132 0.5077256 0.5478971 0.5689855 0.6403799 0.6449642 0.6899114 0.7143580 0.7549937 0.7858341 0.8729910 0.8794085 0.9560168 1.0379996 1.0744510 1.1355456 1.1655325 1.2079178 1.2945129 1.3271719 1.3886073 1.4126212 1.4263918 1.4629581 1.5062526 1.6130603 1.6442817 1.6831672 1.6998544 1.7399700 1.7510144 1.7723666 1.7852672 1.8105823 1.8459335 1.8853686 1.8971441 1.9394989 1.9743265 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.33333 453 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141929 -6.5141820 -6.5141739 -6.5141689 -6.5119914 -6.5119897 -6.5116624 -6.5116600 -6.5045682 -6.5045550 -6.5045150 -6.5044979 -5.7618654 -5.7618638 -3.3046091 -3.3046057 -3.2771465 -3.2771449 -3.2564347 -3.2564341 -1.5118162 -1.5117715 -1.5110055 -1.5106596 -1.5073139 -1.5069326 -1.5044250 -1.5041698 -1.5040075 -1.5036219 -1.5033357 -1.5032160 -1.5021036 -1.5018401 -1.5005465 -1.5004039 -1.4989955 -1.4985098 -1.4969439 -1.4965711 -0.1830541 -0.1080404 0.0187553 0.0260009 0.2723125 0.3054241 0.3195298 0.3629637 0.3921584 0.4004590 0.4515750 0.4572760 0.4811855 0.4900086 0.4968410 0.5041656 0.5464833 0.5640334 0.6416893 0.6443361 0.6795191 0.7063366 0.7588140 0.7838398 0.8639090 0.8734258 0.9523101 1.0265620 1.0716234 1.1214376 1.1461609 1.1830891 1.2986897 1.3140197 1.3908310 1.4095224 1.4344989 1.4556955 1.4999779 1.6083510 1.6502631 1.6698755 1.7039128 1.7337666 1.7508410 1.7787345 1.7952136 1.8357625 1.8471305 1.8881967 1.9060140 1.9503973 1.9948025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.35556 454 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141873 -6.5141799 -6.5141792 -6.5119897 -6.5119881 -6.5116615 -6.5116581 -6.5045690 -6.5045535 -6.5045116 -6.5044976 -5.7618612 -5.7618600 -3.3046784 -3.3046771 -3.2771398 -3.2771380 -3.2564291 -3.2564281 -1.5116854 -1.5115712 -1.5109788 -1.5108040 -1.5074373 -1.5070655 -1.5045720 -1.5043744 -1.5041249 -1.5037286 -1.5028292 -1.5027631 -1.5020679 -1.5018296 -1.5002932 -1.5001447 -1.4989384 -1.4985237 -1.4968893 -1.4965716 -0.1681246 -0.0956576 0.0248275 0.0331866 0.2596211 0.2985184 0.3142267 0.3676551 0.3959006 0.4028838 0.4417607 0.4559563 0.4756040 0.4862897 0.4933346 0.5014861 0.5448908 0.5591277 0.6430299 0.6444921 0.6726316 0.7007345 0.7620281 0.7783618 0.8518887 0.8738090 0.9501480 1.0168634 1.0690841 1.1113818 1.1279653 1.1607162 1.2944047 1.3057219 1.3932132 1.4042002 1.4433374 1.4523785 1.5006429 1.6017305 1.6482027 1.6605669 1.6960643 1.7310504 1.7323033 1.7813496 1.8266338 1.8410103 1.8542598 1.8999472 1.9225900 1.9683863 1.9841459 1.9965024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.31818 0.37778 455 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142031 -6.5141981 -6.5141879 -6.5141872 -6.5119925 -6.5119856 -6.5116621 -6.5116592 -6.5045693 -6.5045553 -6.5045105 -6.5044961 -5.7618575 -5.7618566 -3.3047411 -3.3047411 -3.2771339 -3.2771326 -3.2564240 -3.2564227 -1.5116730 -1.5114553 -1.5109475 -1.5108096 -1.5075532 -1.5072333 -1.5047151 -1.5045619 -1.5042381 -1.5039012 -1.5024074 -1.5023630 -1.5020134 -1.5018069 -1.5000905 -1.4998998 -1.4989173 -1.4985360 -1.4968569 -1.4965743 -0.1526463 -0.0837191 0.0289350 0.0398253 0.2453085 0.2810586 0.3225638 0.3725504 0.3932193 0.4114127 0.4319570 0.4538802 0.4694011 0.4825631 0.4910516 0.4998344 0.5431451 0.5545442 0.6440786 0.6453553 0.6686912 0.6966061 0.7621629 0.7719224 0.8417536 0.8778721 0.9485096 1.0081823 1.0655119 1.0986539 1.1161271 1.1453057 1.2750564 1.3086280 1.3902303 1.4013281 1.4513130 1.4581990 1.5039067 1.5949171 1.6311440 1.6624490 1.6811458 1.7136813 1.7339721 1.7867988 1.8317830 1.8455078 1.8682358 1.9190935 1.9383152 1.9627170 1.9921106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.31818 0.40000 456 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142088 -6.5142000 -6.5141957 -6.5141927 -6.5119923 -6.5119870 -6.5116612 -6.5116583 -6.5045670 -6.5045564 -6.5045053 -6.5044961 -5.7618544 -5.7618536 -3.3047959 -3.3047952 -3.2771292 -3.2771275 -3.2564186 -3.2564184 -1.5117389 -1.5114465 -1.5108738 -1.5107273 -1.5076328 -1.5073478 -1.5048315 -1.5046870 -1.5043363 -1.5040184 -1.5021703 -1.5020570 -1.5018477 -1.5017237 -1.4998349 -1.4997100 -1.4988577 -1.4985073 -1.4967771 -1.4965835 -0.1368005 -0.0729735 0.0311050 0.0452480 0.2334443 0.2639474 0.3317284 0.3745802 0.3922292 0.4134824 0.4290664 0.4510813 0.4635922 0.4788644 0.4899149 0.4989468 0.5413033 0.5503326 0.6448954 0.6465556 0.6670389 0.6932251 0.7561236 0.7681330 0.8359543 0.8837291 0.9474069 1.0004753 1.0592377 1.0831173 1.1058600 1.1438386 1.2545135 1.3078099 1.3809999 1.4076764 1.4574327 1.4695064 1.5081628 1.5883703 1.6144200 1.6550595 1.6685635 1.7008379 1.7372544 1.7937060 1.8281202 1.8472304 1.8849565 1.9200953 1.9485920 1.9680156 1.9959811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.04167 0.31818 0.42222 457 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142145 -6.5142115 -6.5142084 -6.5142041 -6.5119948 -6.5119892 -6.5116612 -6.5116585 -6.5045677 -6.5045575 -6.5045072 -6.5044963 -5.7618518 -5.7618512 -3.3048421 -3.3048408 -3.2771250 -3.2771235 -3.2564156 -3.2564148 -1.5118395 -1.5115972 -1.5108165 -1.5106801 -1.5077110 -1.5074765 -1.5049228 -1.5048374 -1.5044420 -1.5042414 -1.5021248 -1.5019831 -1.5016156 -1.5015442 -1.4996603 -1.4995512 -1.4988155 -1.4985431 -1.4967491 -1.4965971 -0.1208449 -0.0645752 0.0319899 0.0487237 0.2250203 0.2490990 0.3390342 0.3738056 0.3904854 0.4115430 0.4331760 0.4487960 0.4586839 0.4753189 0.4898134 0.4985373 0.5394496 0.5464449 0.6456609 0.6476585 0.6670162 0.6901123 0.7484511 0.7634822 0.8358736 0.8886013 0.9479156 0.9951240 1.0463907 1.0680029 1.1013337 1.1511436 1.2351592 1.2999134 1.3780752 1.4142992 1.4619909 1.4824767 1.5135121 1.5795305 1.6033435 1.6362634 1.6604981 1.6925677 1.7423005 1.8011940 1.8213572 1.8534889 1.8984560 1.9082662 1.9450151 1.9789910 1.9954647 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) : 0.1 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 15 704 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)) : 0.060 5815.228 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= 0.04167 0.31818 0.44444 458 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142137 -6.5142115 -6.5142037 -6.5119948 -6.5119890 -6.5116602 -6.5116557 -6.5045657 -6.5045554 -6.5045044 -6.5044944 -5.7618496 -5.7618493 -3.3048757 -3.3048746 -3.2771215 -3.2771201 -3.2564118 -3.2564115 -1.5118709 -1.5117215 -1.5107265 -1.5106037 -1.5077485 -1.5074964 -1.5049720 -1.5048925 -1.5044652 -1.5042914 -1.5020704 -1.5019236 -1.5013901 -1.5013307 -1.4995125 -1.4994158 -1.4987618 -1.4985063 -1.4967033 -1.4966037 -0.1051559 -0.0600447 0.0329115 0.0496946 0.2199735 0.2373569 0.3433747 0.3700944 0.3893103 0.4136716 0.4334704 0.4500726 0.4547813 0.4720787 0.4906531 0.4983723 0.5377796 0.5428972 0.6463480 0.6485304 0.6680813 0.6870608 0.7426702 0.7568594 0.8407974 0.8893005 0.9522046 0.9936544 1.0294355 1.0514840 1.1064256 1.1591570 1.2198517 1.2861999 1.3819442 1.4179511 1.4665991 1.4944228 1.5206040 1.5678106 1.5992927 1.6160391 1.6523271 1.6859176 1.7499369 1.8047628 1.8178843 1.8629736 1.8914980 1.9127186 1.9399195 1.9743626 1.9947457 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= 0.04167 0.31818 0.46667 459 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142204 -6.5142161 -6.5142118 -6.5142076 -6.5119913 -6.5119886 -6.5116575 -6.5116556 -6.5045657 -6.5045552 -6.5045033 -6.5044908 -5.7618482 -5.7618480 -3.3048988 -3.3048981 -3.2771187 -3.2771180 -3.2564096 -3.2564094 -1.5119005 -1.5117895 -1.5106559 -1.5105506 -1.5077182 -1.5075629 -1.5050343 -1.5049402 -1.5044620 -1.5043367 -1.5020535 -1.5019086 -1.5012117 -1.5011844 -1.4993850 -1.4993213 -1.4987096 -1.4985429 -1.4966351 -1.4965993 -0.0902938 -0.0607102 0.0352377 0.0480373 0.2176678 0.2291400 0.3456772 0.3634935 0.3925759 0.4168546 0.4301251 0.4497196 0.4557931 0.4691722 0.4921502 0.4981683 0.5365846 0.5398893 0.6468684 0.6491229 0.6696743 0.6841943 0.7399231 0.7498531 0.8486384 0.8848475 0.9614873 0.9958468 1.0123337 1.0357696 1.1163091 1.1609600 1.2135563 1.2708310 1.3894511 1.4166106 1.4731241 1.5013551 1.5298711 1.5585301 1.5969630 1.5977515 1.6469531 1.6794618 1.7598817 1.7961789 1.8268224 1.8667634 1.8835986 1.9239423 1.9316994 1.9629963 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.31818 0.48889 460 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142226 -6.5142173 -6.5142124 -6.5142092 -6.5119943 -6.5119887 -6.5116562 -6.5116552 -6.5045657 -6.5045553 -6.5045038 -6.5044906 -5.7618475 -5.7618474 -3.3049108 -3.3049098 -3.2771176 -3.2771169 -3.2564088 -3.2564084 -1.5119134 -1.5118595 -1.5106257 -1.5105318 -1.5076925 -1.5075798 -1.5050605 -1.5049843 -1.5044864 -1.5043656 -1.5020524 -1.5018981 -1.5011202 -1.5011173 -1.4993541 -1.4992863 -1.4986487 -1.4985696 -1.4966429 -1.4966139 -0.0770975 -0.0667448 0.0391524 0.0443861 0.2171458 0.2246988 0.3474599 0.3580082 0.3964624 0.4183638 0.4275700 0.4475545 0.4590887 0.4668730 0.4935520 0.4978050 0.5361398 0.5379084 0.6471470 0.6494229 0.6710238 0.6821862 0.7404767 0.7440357 0.8562258 0.8785113 0.9739769 0.9923582 1.0046890 1.0239685 1.1259101 1.1556900 1.2160309 1.2591110 1.3971432 1.4118552 1.4797993 1.5014727 1.5385823 1.5556077 1.5825224 1.5964893 1.6451250 1.6749976 1.7708669 1.7849034 1.8397188 1.8545000 1.8906916 1.9223113 1.9332855 1.9541189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 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)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.857 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.00000 461 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140909 -6.5140447 -6.5140422 -6.5119871 -6.5119833 -6.5116727 -6.5116719 -6.5045735 -6.5045699 -6.5045519 -6.5044920 -5.7619171 -5.7619147 -3.3036980 -3.3036931 -3.2772319 -3.2772299 -3.2565118 -3.2565084 -1.5162415 -1.5159096 -1.5101725 -1.5101306 -1.5086461 -1.5080778 -1.5052460 -1.5048271 -1.5034016 -1.5033566 -1.5024715 -1.5023046 -1.5017735 -1.5015468 -1.5014945 -1.5012000 -1.4992863 -1.4986853 -1.4972722 -1.4966745 -0.2907397 -0.2274214 -0.0593614 -0.0485521 0.1908660 0.2463463 0.3083953 0.4097196 0.4269188 0.4940958 0.4995126 0.5023234 0.5078623 0.5109082 0.5367629 0.5439529 0.5508278 0.5560224 0.7234244 0.7434807 0.7954666 0.8117825 0.8535878 0.8702108 1.0463165 1.0512810 1.1460789 1.1557882 1.1734408 1.1915030 1.3092108 1.3298265 1.3467716 1.3726532 1.3939567 1.3970038 1.4418291 1.4542883 1.5124592 1.5314044 1.5462768 1.5676670 1.5856044 1.6453645 1.6625435 1.6771846 1.7042943 1.7226707 1.7492763 1.7756940 1.8118176 1.8256896 1.8566076 1.8799020 1.9050701 1.9623697 1.9648392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.36364 0.02222 462 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140908 -6.5140475 -6.5140425 -6.5119857 -6.5119831 -6.5116720 -6.5116710 -6.5045725 -6.5045692 -6.5045516 -6.5044911 -5.7619168 -5.7619144 -3.3037038 -3.3036989 -3.2772311 -3.2772294 -3.2565112 -3.2565078 -1.5162082 -1.5158872 -1.5101420 -1.5101132 -1.5086731 -1.5080939 -1.5052372 -1.5048082 -1.5033868 -1.5033432 -1.5024636 -1.5023000 -1.5017700 -1.5015586 -1.5014902 -1.5011936 -1.4992763 -1.4986692 -1.4972725 -1.4966450 -0.2902129 -0.2269113 -0.0589366 -0.0481406 0.1913812 0.2468285 0.3088721 0.4100015 0.4268216 0.4930635 0.4995562 0.5021433 0.5080539 0.5108874 0.5370108 0.5437484 0.5507953 0.5562991 0.7233371 0.7435180 0.7909371 0.8114666 0.8529388 0.8669857 1.0402362 1.0447641 1.1502356 1.1580264 1.1743680 1.1963696 1.3090263 1.3313840 1.3449450 1.3714275 1.3801446 1.4046419 1.4384875 1.4525282 1.5216586 1.5315629 1.5535885 1.5719230 1.5859531 1.6457076 1.6550183 1.6771477 1.6952206 1.7197075 1.7662047 1.7776173 1.8133702 1.8268312 1.8415512 1.8829277 1.9161893 1.9549127 1.9723233 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.869 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.04444 463 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5141002 -6.5140506 -6.5140467 -6.5119858 -6.5119825 -6.5116739 -6.5116717 -6.5045730 -6.5045715 -6.5045487 -6.5044926 -5.7619159 -5.7619134 -3.3037227 -3.3037168 -3.2772300 -3.2772279 -3.2565106 -3.2565063 -1.5161257 -1.5158786 -1.5100174 -1.5100060 -1.5087438 -1.5081490 -1.5053198 -1.5048989 -1.5033814 -1.5033293 -1.5024635 -1.5023050 -1.5018512 -1.5016015 -1.5015598 -1.5012424 -1.4993087 -1.4986643 -1.4972571 -1.4966699 -0.2886333 -0.2253818 -0.0576645 -0.0469088 0.1929230 0.2482708 0.3103020 0.4108318 0.4265239 0.4905394 0.4990208 0.5018841 0.5078541 0.5114288 0.5375984 0.5430068 0.5507311 0.5571654 0.7228887 0.7434342 0.7789433 0.8096661 0.8476739 0.8625355 1.0232691 1.0271847 1.1530185 1.1715173 1.1762123 1.2114273 1.3066618 1.3268475 1.3371564 1.3609962 1.3830471 1.4068329 1.4249779 1.4565402 1.5336727 1.5448596 1.5597270 1.5835378 1.5896889 1.6410757 1.6495499 1.6659898 1.6938155 1.7167127 1.7738109 1.7922125 1.8062371 1.8249632 1.8461854 1.8821390 1.9306495 1.9459909 1.9921607 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 96 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.36364 0.06667 464 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5141073 -6.5140570 -6.5140520 -6.5119856 -6.5119838 -6.5116745 -6.5116715 -6.5045719 -6.5045703 -6.5045484 -6.5044920 -5.7619142 -5.7619118 -3.3037517 -3.3037459 -3.2772273 -3.2772252 -3.2565081 -3.2565038 -1.5159850 -1.5157550 -1.5098432 -1.5098053 -1.5088559 -1.5082651 -1.5054382 -1.5050200 -1.5033324 -1.5032780 -1.5024755 -1.5023272 -1.5019112 -1.5016758 -1.5016255 -1.5013019 -1.4993048 -1.4986655 -1.4972373 -1.4966347 -0.2860021 -0.2228358 -0.0555504 -0.0448641 0.1954843 0.2506647 0.3126749 0.4121727 0.4260173 0.4872456 0.4972429 0.5019425 0.5066405 0.5128868 0.5381586 0.5413651 0.5507287 0.5587131 0.7211854 0.7423005 0.7637978 0.8032326 0.8378144 0.8628219 0.9982532 1.0024146 1.1514998 1.1746045 1.1983417 1.2332040 1.2955754 1.3125475 1.3226438 1.3590989 1.3925181 1.3998767 1.4222011 1.4669409 1.5272454 1.5615162 1.5722834 1.5902352 1.6014034 1.6344743 1.6455994 1.6712548 1.6999901 1.7111652 1.7651598 1.7835893 1.8020903 1.8498809 1.8703805 1.8782851 1.9241452 1.9620709 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 96 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.08889 465 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5141106 -6.5140621 -6.5140614 -6.5119856 -6.5119835 -6.5116720 -6.5116695 -6.5045721 -6.5045685 -6.5045412 -6.5044919 -5.7619119 -5.7619096 -3.3037903 -3.3037853 -3.2772231 -3.2772214 -3.2565031 -3.2565003 -1.5157631 -1.5155299 -1.5095526 -1.5095475 -1.5089687 -1.5084199 -1.5055263 -1.5051134 -1.5032413 -1.5032019 -1.5024937 -1.5023354 -1.5019678 -1.5017717 -1.5016027 -1.5013725 -1.4992803 -1.4986134 -1.4971854 -1.4966572 -0.2823227 -0.2192777 -0.0526041 -0.0420192 0.1990525 0.2539927 0.3159779 0.4139376 0.4252920 0.4835095 0.4945184 0.5012186 0.5055416 0.5146251 0.5382311 0.5384048 0.5508650 0.5609412 0.7150640 0.7379849 0.7527099 0.7892705 0.8326144 0.8652760 0.9683260 0.9734279 1.1463178 1.1737101 1.2271426 1.2490089 1.2837522 1.2991211 1.3056724 1.3606963 1.3898373 1.3973116 1.4310503 1.4844334 1.5092050 1.5668799 1.5816544 1.5928991 1.6204234 1.6342970 1.6577662 1.6792285 1.7042646 1.7159854 1.7415655 1.7819056 1.8044247 1.8631948 1.8905884 1.8955523 1.9280206 1.9746083 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.11111 466 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141199 -6.5141149 -6.5140715 -6.5140692 -6.5119877 -6.5119837 -6.5116722 -6.5116687 -6.5045720 -6.5045682 -6.5045403 -6.5044938 -5.7619091 -5.7619068 -3.3038402 -3.3038356 -3.2772184 -3.2772169 -3.2564994 -3.2564964 -1.5154936 -1.5152413 -1.5092101 -1.5091882 -1.5091231 -1.5085746 -1.5056331 -1.5052601 -1.5031534 -1.5031173 -1.5025374 -1.5023831 -1.5021042 -1.5018486 -1.5017213 -1.5014490 -1.4992803 -1.4986091 -1.4971995 -1.4966647 -0.2775996 -0.2147151 -0.0488407 -0.0383938 0.2036079 0.2582292 0.3201863 0.4159500 0.4243529 0.4794478 0.4910755 0.4981549 0.5058037 0.5162461 0.5337569 0.5374901 0.5511248 0.5637188 0.7011453 0.7326497 0.7459228 0.7745091 0.8322928 0.8686966 0.9359776 0.9421630 1.1358478 1.1716874 1.2303372 1.2528942 1.2865422 1.2900551 1.3046265 1.3635827 1.3884975 1.3971335 1.4320424 1.4884141 1.5058803 1.5686162 1.5771571 1.6090113 1.6261904 1.6503479 1.6738384 1.6848938 1.6998178 1.7242972 1.7412126 1.7848747 1.8095521 1.8602257 1.9056713 1.9228774 1.9520909 1.9789974 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.13333 467 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141289 -6.5141230 -6.5140788 -6.5140772 -6.5119879 -6.5119861 -6.5116729 -6.5116685 -6.5045720 -6.5045664 -6.5045399 -6.5044955 -5.7619058 -5.7619036 -3.3038984 -3.3038957 -3.2772131 -3.2772113 -3.2564945 -3.2564917 -1.5152033 -1.5149283 -1.5093178 -1.5088277 -1.5087333 -1.5086846 -1.5057627 -1.5054143 -1.5031392 -1.5030205 -1.5025342 -1.5024340 -1.5022797 -1.5019336 -1.5018820 -1.5015142 -1.4992800 -1.4986392 -1.4971750 -1.4966424 -0.2718390 -0.2091578 -0.0442815 -0.0340152 0.2091243 0.2633392 0.3252690 0.4177924 0.4233489 0.4750738 0.4868660 0.4929497 0.5066443 0.5175729 0.5275812 0.5355787 0.5514417 0.5667938 0.6841592 0.7223908 0.7400640 0.7683220 0.8340278 0.8726960 0.9028428 0.9101661 1.1191410 1.1667217 1.2125351 1.2387134 1.2702812 1.3189869 1.3205462 1.3669837 1.3944872 1.4000621 1.4155060 1.4808077 1.5064443 1.5737234 1.5942485 1.6135884 1.6283753 1.6611363 1.6779552 1.6854169 1.7074655 1.7391816 1.7625079 1.7898868 1.8222342 1.8635624 1.9099315 1.9471444 1.9676366 1.9877577 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)) : 0.030 4010.490 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 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.15556 468 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141310 -6.5141287 -6.5140908 -6.5140852 -6.5119904 -6.5119894 -6.5116736 -6.5116695 -6.5045733 -6.5045675 -6.5045391 -6.5044974 -5.7619020 -5.7619000 -3.3039646 -3.3039630 -3.2772072 -3.2772054 -3.2564893 -3.2564865 -1.5147573 -1.5145723 -1.5095435 -1.5090028 -1.5082554 -1.5082202 -1.5059295 -1.5055643 -1.5031842 -1.5029654 -1.5025426 -1.5024615 -1.5023872 -1.5020471 -1.5019047 -1.5015744 -1.4993108 -1.4986424 -1.4971961 -1.4966417 -0.2650493 -0.2026196 -0.0389545 -0.0289214 0.2155666 0.2692745 0.3311800 0.4182308 0.4230065 0.4703343 0.4806931 0.4862295 0.5071999 0.5184547 0.5209417 0.5323056 0.5517429 0.5698486 0.6689334 0.7043834 0.7393385 0.7686579 0.8358955 0.8697770 0.8769562 0.8795197 1.0972324 1.1548023 1.1972766 1.2191877 1.2550087 1.3269817 1.3558085 1.3687555 1.3895751 1.4001016 1.4134817 1.4768475 1.4986798 1.5788147 1.6124095 1.6169708 1.6345633 1.6577450 1.6806019 1.6956621 1.7194426 1.7655003 1.7915942 1.7964841 1.8359421 1.8772384 1.9149568 1.9466757 1.9621977 1.9978520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.17778 469 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141404 -6.5141384 -6.5141079 -6.5141057 -6.5119936 -6.5119897 -6.5116741 -6.5116704 -6.5045773 -6.5045673 -6.5045376 -6.5044998 -5.7618980 -5.7618959 -3.3040396 -3.3040370 -3.2772004 -3.2771988 -3.2564835 -3.2564809 -1.5144006 -1.5142251 -1.5097580 -1.5092613 -1.5077913 -1.5077642 -1.5061059 -1.5057651 -1.5032711 -1.5030394 -1.5027059 -1.5025333 -1.5023575 -1.5022222 -1.5018800 -1.5016497 -1.4992937 -1.4986297 -1.4971883 -1.4966451 -0.2572421 -0.1951187 -0.0328990 -0.0231622 0.2228867 0.2759672 0.3378415 0.4161406 0.4234341 0.4650754 0.4694167 0.4805459 0.5063963 0.5159968 0.5186862 0.5276852 0.5519426 0.5725577 0.6572074 0.6863352 0.7405212 0.7714089 0.8314544 0.8386248 0.8557051 0.8815063 1.0723671 1.1353099 1.1815211 1.2047344 1.2437372 1.3258407 1.3491879 1.3784983 1.3922153 1.4069347 1.4208578 1.4665624 1.5121407 1.5679787 1.6079705 1.6312481 1.6410739 1.6721332 1.6883230 1.7025994 1.7412226 1.7927970 1.8039752 1.8239563 1.8447995 1.8937773 1.9260271 1.9400086 1.9532988 1.9846645 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.20000 470 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141476 -6.5141437 -6.5141143 -6.5141113 -6.5119932 -6.5119910 -6.5116723 -6.5116667 -6.5045771 -6.5045654 -6.5045333 -6.5045014 -5.7618935 -5.7618915 -3.3041177 -3.3041156 -3.2771927 -3.2771912 -3.2564768 -3.2564751 -1.5139784 -1.5138109 -1.5099426 -1.5094625 -1.5071393 -1.5071199 -1.5062157 -1.5058999 -1.5034123 -1.5031586 -1.5028791 -1.5024885 -1.5023097 -1.5022730 -1.5017706 -1.5016027 -1.4992691 -1.4986355 -1.4971443 -1.4966369 -0.2484316 -0.1866789 -0.0261676 -0.0168052 0.2310199 0.2833227 0.3451185 0.4116412 0.4223165 0.4533556 0.4606348 0.4758401 0.5034795 0.5140295 0.5175664 0.5225555 0.5519693 0.5746132 0.6491429 0.6713983 0.7421757 0.7749124 0.8072373 0.8115281 0.8522360 0.8852942 1.0466727 1.1129114 1.1593179 1.1985912 1.2345251 1.3169085 1.3248248 1.3831864 1.3930109 1.4186154 1.4282603 1.4605481 1.5432625 1.5560324 1.5979361 1.6359827 1.6468935 1.6869532 1.7055436 1.7175102 1.7741628 1.7966331 1.8327216 1.8394611 1.8530134 1.9136987 1.9299368 1.9385293 1.9503514 1.9728683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 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= 0.04167 0.36364 0.22222 471 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141558 -6.5141513 -6.5141248 -6.5141208 -6.5119937 -6.5119910 -6.5116700 -6.5116663 -6.5045748 -6.5045647 -6.5045305 -6.5045018 -5.7618887 -5.7618869 -3.3041999 -3.3041977 -3.2771847 -3.2771835 -3.2564694 -3.2564685 -1.5135676 -1.5134270 -1.5101776 -1.5096631 -1.5065875 -1.5065194 -1.5063066 -1.5060518 -1.5035719 -1.5032992 -1.5030468 -1.5026278 -1.5022620 -1.5021954 -1.5016490 -1.5015265 -1.4992269 -1.4986176 -1.4971150 -1.4966225 -0.2386371 -0.1773331 -0.0188327 -0.0099406 0.2398697 0.2911882 0.3526783 0.4033435 0.4167047 0.4384063 0.4568951 0.4715578 0.4997936 0.5130938 0.5132881 0.5193605 0.5517693 0.5757493 0.6441496 0.6603843 0.7429506 0.7750651 0.7815243 0.7891738 0.8554207 0.8878820 1.0217705 1.0912560 1.1350767 1.1941502 1.2242375 1.2952546 1.3104804 1.3837474 1.3942903 1.4161800 1.4237618 1.4683314 1.5537805 1.5676743 1.6020535 1.6412712 1.6539691 1.6955314 1.7094018 1.7541798 1.7993834 1.8029434 1.8384108 1.8500550 1.8735756 1.9156264 1.9355162 1.9381569 1.9543544 1.9788572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.24444 472 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141667 -6.5141563 -6.5141378 -6.5141322 -6.5119932 -6.5119908 -6.5116688 -6.5116649 -6.5045724 -6.5045631 -6.5045268 -6.5045012 -5.7618839 -5.7618822 -3.3042840 -3.3042821 -3.2771767 -3.2771756 -3.2564620 -3.2564612 -1.5131539 -1.5130494 -1.5103791 -1.5098977 -1.5066165 -1.5063075 -1.5058657 -1.5058197 -1.5037408 -1.5034466 -1.5032488 -1.5027949 -1.5021976 -1.5020743 -1.5014851 -1.5013923 -1.4991737 -1.4985894 -1.4970782 -1.4966202 -0.2278835 -0.1671244 -0.0109930 -0.0026863 0.2492817 0.2993036 0.3591714 0.3901638 0.4050074 0.4283072 0.4554776 0.4676138 0.4962026 0.5071386 0.5119863 0.5170927 0.5513057 0.5757740 0.6414589 0.6530169 0.7378845 0.7566063 0.7649621 0.7873671 0.8593766 0.8883695 0.9990270 1.0724075 1.1115416 1.1872080 1.2105371 1.2718464 1.3017354 1.3721977 1.3995716 1.4101951 1.4252777 1.4628485 1.5411566 1.5933632 1.6278563 1.6551124 1.6646065 1.7037184 1.7110746 1.7816485 1.7971772 1.8109968 1.8524286 1.8697644 1.8873062 1.8980087 1.9350741 1.9398653 1.9775124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.26667 473 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141790 -6.5141615 -6.5141490 -6.5141446 -6.5119942 -6.5119904 -6.5116672 -6.5116640 -6.5045711 -6.5045617 -6.5045238 -6.5045012 -5.7618791 -5.7618774 -3.3043690 -3.3043664 -3.2771685 -3.2771679 -3.2564551 -3.2564543 -1.5127453 -1.5127144 -1.5105755 -1.5101278 -1.5067963 -1.5064633 -1.5052678 -1.5052344 -1.5039274 -1.5036596 -1.5034554 -1.5029693 -1.5021318 -1.5020002 -1.5012835 -1.5012047 -1.4991297 -1.4985918 -1.4970361 -1.4966074 -0.2162036 -0.1561124 -0.0027890 0.0048057 0.2589681 0.3071180 0.3566586 0.3812942 0.3897321 0.4220206 0.4555198 0.4639667 0.4927713 0.5014935 0.5096240 0.5142155 0.5505525 0.5746126 0.6403881 0.6484751 0.7223226 0.7365129 0.7617374 0.7908299 0.8629328 0.8859233 0.9797524 1.0575263 1.0901462 1.1756467 1.1928911 1.2512319 1.2967475 1.3538923 1.4046975 1.4075359 1.4271679 1.4560323 1.5200529 1.6240604 1.6442479 1.6674063 1.6929872 1.7134853 1.7151538 1.7803549 1.7912921 1.8232527 1.8630365 1.8770373 1.8873857 1.9167716 1.9302557 1.9446612 1.9931589 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 95 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.28889 474 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141805 -6.5141681 -6.5141573 -6.5141564 -6.5119915 -6.5119886 -6.5116630 -6.5116618 -6.5045681 -6.5045593 -6.5045176 -6.5044999 -5.7618743 -5.7618727 -3.3044527 -3.3044490 -3.2771601 -3.2771599 -3.2564477 -3.2564472 -1.5123812 -1.5122995 -1.5107436 -1.5103477 -1.5069600 -1.5066127 -1.5046371 -1.5046060 -1.5041009 -1.5038519 -1.5035960 -1.5031437 -1.5020767 -1.5018963 -1.5010181 -1.5009244 -1.4990428 -1.4985654 -1.4969741 -1.4965988 -0.2036392 -0.1443792 0.0055732 0.0123499 0.2682478 0.3131110 0.3402540 0.3720794 0.3874309 0.4171498 0.4553421 0.4607145 0.4893416 0.4965839 0.5059447 0.5105490 0.5495306 0.5723562 0.6404137 0.6458603 0.7051812 0.7198049 0.7642170 0.7932947 0.8653273 0.8805614 0.9650950 1.0465295 1.0724947 1.1594657 1.1724970 1.2324824 1.2951496 1.3344231 1.3964760 1.4152767 1.4295565 1.4541984 1.5018151 1.6296617 1.6667135 1.6855172 1.6956945 1.7267199 1.7482486 1.7688908 1.7906376 1.8185612 1.8600818 1.8824958 1.8947778 1.9203139 1.9483212 1.9731013 1.9927187 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 94 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 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.36364 0.31111 475 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141740 -6.5141673 -6.5141623 -6.5119904 -6.5119904 -6.5116630 -6.5116609 -6.5045685 -6.5045586 -6.5045143 -6.5045001 -5.7618696 -5.7618682 -3.3045330 -3.3045296 -3.2771533 -3.2771521 -3.2564409 -3.2564405 -1.5120670 -1.5120038 -1.5108924 -1.5105507 -1.5071195 -1.5067697 -1.5042830 -1.5040856 -1.5040495 -1.5039477 -1.5037431 -1.5033160 -1.5020636 -1.5018484 -1.5007707 -1.5006682 -1.4990007 -1.4985894 -1.4969287 -1.4965992 -0.1902487 -0.1320404 0.0137664 0.0197461 0.2749585 0.3124710 0.3249135 0.3593833 0.3961517 0.4126737 0.4528435 0.4585390 0.4855395 0.4922520 0.5013656 0.5063981 0.5482734 0.5692888 0.6411162 0.6444762 0.6908066 0.7070415 0.7679344 0.7931609 0.8642427 0.8756602 0.9555061 1.0372661 1.0610594 1.1403978 1.1513233 1.2134931 1.2958286 1.3142591 1.3886275 1.4238420 1.4264156 1.4572335 1.4917751 1.6259814 1.6759624 1.6835068 1.7063281 1.7477628 1.7605777 1.7790804 1.7980668 1.8144262 1.8461775 1.8899083 1.9012969 1.9260017 1.9741166 1.9896048 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) : 0.0 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 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.33333 476 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141938 -6.5141837 -6.5141736 -6.5141717 -6.5119903 -6.5119887 -6.5116626 -6.5116598 -6.5045688 -6.5045568 -6.5045109 -6.5044995 -5.7618652 -5.7618640 -3.3046084 -3.3046065 -3.2771462 -3.2771447 -3.2564347 -3.2564339 -1.5117988 -1.5117396 -1.5110090 -1.5107448 -1.5072659 -1.5069577 -1.5044442 -1.5042443 -1.5039571 -1.5036446 -1.5033861 -1.5032855 -1.5020230 -1.5018088 -1.5005339 -1.5004141 -1.4989502 -1.4985718 -1.4968898 -1.4966032 -0.1761067 -0.1192628 0.0212520 0.0268526 0.2728911 0.3040432 0.3165112 0.3566065 0.4049357 0.4088746 0.4474716 0.4569371 0.4807601 0.4881434 0.4969483 0.5025431 0.5468479 0.5658276 0.6421711 0.6439216 0.6799710 0.6978755 0.7713261 0.7895356 0.8566961 0.8770378 0.9502551 1.0279214 1.0566061 1.1203849 1.1316937 1.1932096 1.2910052 1.2993857 1.3847645 1.4140914 1.4333833 1.4654293 1.4907795 1.6184624 1.6667534 1.6830585 1.7110662 1.7536138 1.7544236 1.7984048 1.8162312 1.8253871 1.8426247 1.8890666 1.9165799 1.9376822 1.9890363 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.36364 0.35556 477 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141931 -6.5141806 -6.5141773 -6.5119912 -6.5119892 -6.5116630 -6.5116602 -6.5045667 -6.5045600 -6.5045067 -6.5044991 -5.7618611 -5.7618602 -3.3046785 -3.3046771 -3.2771400 -3.2771386 -3.2564285 -3.2564279 -1.5116342 -1.5115332 -1.5110547 -1.5108935 -1.5073963 -1.5071343 -1.5046068 -1.5044201 -1.5040864 -1.5037801 -1.5028479 -1.5027821 -1.5020075 -1.5018062 -1.5003082 -1.5001740 -1.4989311 -1.4985483 -1.4968196 -1.4966024 -0.1613179 -0.1062947 0.0272612 0.0335888 0.2606366 0.2897013 0.3190306 0.3611512 0.4029184 0.4152538 0.4401461 0.4549004 0.4746857 0.4840892 0.4936582 0.4997822 0.5453167 0.5623584 0.6431688 0.6441250 0.6725137 0.6915116 0.7724276 0.7832246 0.8482762 0.8823656 0.9477318 1.0199923 1.0547688 1.1011271 1.1166060 1.1719573 1.2690191 1.2998501 1.3832446 1.4014281 1.4426714 1.4763474 1.4949449 1.6089113 1.6484630 1.6863619 1.7078366 1.7368861 1.7560906 1.8109854 1.8189644 1.8475058 1.8564656 1.8980496 1.9312373 1.9626744 1.9860383 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.37778 478 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142029 -6.5142015 -6.5141894 -6.5141873 -6.5119922 -6.5119894 -6.5116627 -6.5116602 -6.5045679 -6.5045607 -6.5045068 -6.5044980 -5.7618574 -5.7618567 -3.3047414 -3.3047411 -3.2771341 -3.2771330 -3.2564236 -3.2564231 -1.5116095 -1.5114065 -1.5110588 -1.5109288 -1.5075136 -1.5072704 -1.5047429 -1.5046144 -1.5042127 -1.5039728 -1.5023976 -1.5023888 -1.5019679 -1.5018012 -1.5000719 -1.4999275 -1.4988844 -1.4985712 -1.4967877 -1.4966108 -0.1460264 -0.0935205 0.0311906 0.0396188 0.2463986 0.2724356 0.3276164 0.3673249 0.3987085 0.4201975 0.4344089 0.4523438 0.4679929 0.4801827 0.4917174 0.4981882 0.5437361 0.5591029 0.6437624 0.6450909 0.6678940 0.6870599 0.7678869 0.7773158 0.8433273 0.8897481 0.9464444 1.0145635 1.0495499 1.0847345 1.1093546 1.1509124 1.2461199 1.2974463 1.3786543 1.3982884 1.4516303 1.4879003 1.5017487 1.5989551 1.6296914 1.6840463 1.7012233 1.7185937 1.7593938 1.8151341 1.8193693 1.8592172 1.8799744 1.9112969 1.9526817 1.9783926 1.9866505 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.40000 479 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142076 -6.5142004 -6.5141954 -6.5141926 -6.5119940 -6.5119872 -6.5116613 -6.5116596 -6.5045677 -6.5045597 -6.5045049 -6.5044970 -5.7618542 -5.7618537 -3.3047957 -3.3047953 -3.2771290 -3.2771287 -3.2564189 -3.2564185 -1.5116507 -1.5114171 -1.5109720 -1.5108107 -1.5075844 -1.5073504 -1.5048455 -1.5047484 -1.5043063 -1.5040664 -1.5021619 -1.5020666 -1.5018180 -1.5017020 -1.4998321 -1.4997215 -1.4988399 -1.4985966 -1.4967487 -1.4966125 -0.1304356 -0.0815445 0.0329310 0.0442374 0.2342217 0.2561383 0.3369364 0.3719766 0.3957102 0.4151733 0.4371099 0.4497150 0.4617285 0.4765442 0.4909959 0.4973475 0.5422328 0.5560861 0.6443617 0.6461599 0.6654788 0.6837792 0.7591391 0.7712597 0.8437748 0.8977011 0.9459009 1.0109323 1.0383102 1.0738799 1.1083397 1.1332873 1.2238830 1.2889338 1.3752051 1.4027239 1.4597101 1.4980408 1.5109859 1.5896896 1.6123155 1.6748879 1.6911008 1.7037173 1.7644151 1.8190265 1.8213166 1.8685856 1.8988996 1.9191766 1.9632772 1.9777116 1.9975555 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) : 0.1 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 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.42222 480 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142131 -6.5142092 -6.5142034 -6.5142020 -6.5119934 -6.5119868 -6.5116593 -6.5116579 -6.5045677 -6.5045582 -6.5045044 -6.5044917 -5.7618516 -5.7618512 -3.3048412 -3.3048406 -3.2771247 -3.2771235 -3.2564152 -3.2564145 -1.5117597 -1.5115652 -1.5108618 -1.5107375 -1.5076432 -1.5074668 -1.5049379 -1.5048572 -1.5043914 -1.5041936 -1.5020546 -1.5019168 -1.5015927 -1.5015264 -1.4996292 -1.4995300 -1.4987948 -1.4985727 -1.4966858 -1.4965878 -0.1148420 -0.0713283 0.0329300 0.0467239 0.2252736 0.2423345 0.3447217 0.3733761 0.3936573 0.4099911 0.4388618 0.4498219 0.4564670 0.4732335 0.4912773 0.4969677 0.5410021 0.5532057 0.6450523 0.6470382 0.6646471 0.6811577 0.7504632 0.7633879 0.8491026 0.9040462 0.9468495 1.0082165 1.0235112 1.0693900 1.1009721 1.1292943 1.2036083 1.2746256 1.3774089 1.4085546 1.4664670 1.5057534 1.5221020 1.5810672 1.5990803 1.6620226 1.6753858 1.6942269 1.7713150 1.8196225 1.8281888 1.8797189 1.9115170 1.9227146 1.9535294 1.9751723 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.44444 481 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142175 -6.5142148 -6.5142125 -6.5142069 -6.5119941 -6.5119900 -6.5116595 -6.5116561 -6.5045690 -6.5045588 -6.5045029 -6.5044919 -5.7618496 -5.7618494 -3.3048760 -3.3048754 -3.2771215 -3.2771204 -3.2564125 -3.2564117 -1.5118372 -1.5117264 -1.5107810 -1.5106719 -1.5077117 -1.5074935 -1.5050249 -1.5049715 -1.5044428 -1.5043322 -1.5020354 -1.5019007 -1.5013840 -1.5013240 -1.4994960 -1.4994047 -1.4987521 -1.4985741 -1.4966703 -1.4966078 -0.0996882 -0.0642811 0.0323704 0.0466384 0.2195981 0.2317987 0.3494983 0.3713530 0.3920624 0.4107825 0.4353754 0.4512089 0.4544818 0.4703182 0.4922210 0.4969577 0.5403304 0.5503385 0.6457187 0.6476685 0.6648508 0.6789279 0.7437595 0.7549844 0.8575931 0.9060758 0.9507952 1.0072752 1.0080977 1.0660002 1.0914617 1.1345186 1.1880491 1.2573176 1.3836479 1.4128059 1.4721871 1.5117923 1.5312832 1.5741573 1.5923310 1.6465754 1.6617087 1.6854429 1.7796656 1.8177735 1.8380133 1.8908428 1.9111316 1.9307122 1.9489848 1.9716144 1.9999031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.46667 482 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142162 -6.5142120 -6.5142078 -6.5119939 -6.5119893 -6.5116577 -6.5116559 -6.5045672 -6.5045594 -6.5045007 -6.5044898 -5.7618481 -5.7618481 -3.3048990 -3.3048980 -3.2771190 -3.2771182 -3.2564098 -3.2564095 -1.5118720 -1.5117819 -1.5107104 -1.5106194 -1.5077010 -1.5075630 -1.5050788 -1.5050142 -1.5044411 -1.5043351 -1.5019987 -1.5018637 -1.5012115 -1.5011926 -1.4993912 -1.4993195 -1.4987057 -1.4985661 -1.4966502 -1.4966152 -0.0856468 -0.0620034 0.0329049 0.0441039 0.2166215 0.2247978 0.3517257 0.3664514 0.3941190 0.4141462 0.4307584 0.4476480 0.4580349 0.4678714 0.4932821 0.4972577 0.5405052 0.5474930 0.6462617 0.6480523 0.6655593 0.6770783 0.7399528 0.7475390 0.8674938 0.9028112 0.9582300 0.9933303 1.0098619 1.0555379 1.0940212 1.1343947 1.1829395 1.2399572 1.3915776 1.4135741 1.4777313 1.5156611 1.5335783 1.5749744 1.5908405 1.6292347 1.6537811 1.6773476 1.7887454 1.8136240 1.8496746 1.8904452 1.9140842 1.9396046 1.9483829 1.9681095 1.9880822 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) : 0.1 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 15 701 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 93 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 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.36364 0.48889 483 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142197 -6.5142097 -6.5142086 -6.5119916 -6.5119897 -6.5116556 -6.5116539 -6.5045677 -6.5045597 -6.5044979 -6.5044897 -5.7618474 -5.7618473 -3.3049106 -3.3049099 -3.2771175 -3.2771169 -3.2564087 -3.2564085 -1.5118847 -1.5118059 -1.5106687 -1.5105988 -1.5076049 -1.5075678 -1.5051175 -1.5050434 -1.5044362 -1.5043680 -1.5020129 -1.5018835 -1.5011185 -1.5011135 -1.4993284 -1.4992626 -1.4986501 -1.4985816 -1.4966267 -1.4966198 -0.0737368 -0.0653527 0.0354580 0.0400705 0.2155163 0.2212779 0.3531056 0.3619909 0.3973132 0.4164640 0.4275417 0.4451681 0.4605650 0.4660587 0.4939162 0.4975956 0.5414784 0.5450666 0.6465674 0.6482278 0.6661948 0.6759222 0.7394185 0.7421233 0.8761699 0.8970490 0.9681745 0.9800071 1.0145079 1.0449811 1.1020303 1.1271861 1.1873311 1.2267629 1.3985965 1.4111588 1.4822970 1.5159047 1.5324997 1.5795187 1.5956812 1.6128874 1.6507222 1.6721171 1.7972623 1.8076569 1.8619058 1.8791287 1.9252906 1.9437654 1.9464946 1.9623449 1.9899960 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.00000 484 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140920 -6.5140449 -6.5140417 -6.5119852 -6.5119837 -6.5116766 -6.5116735 -6.5045768 -6.5045728 -6.5045441 -6.5044988 -5.7619168 -5.7619151 -3.3036981 -3.3036932 -3.2772323 -3.2772303 -3.2565132 -3.2565079 -1.5162022 -1.5159935 -1.5101603 -1.5101490 -1.5085501 -1.5081543 -1.5051840 -1.5049183 -1.5034344 -1.5034294 -1.5024266 -1.5023340 -1.5016685 -1.5016211 -1.5015159 -1.5012349 -1.4992708 -1.4987856 -1.4972033 -1.4966884 -0.2823070 -0.2399264 -0.0562417 -0.0482788 0.1965406 0.2341451 0.3253091 0.3966686 0.4403412 0.4867762 0.5005626 0.5033412 0.5066851 0.5096076 0.5400900 0.5441323 0.5502832 0.5539791 0.7298510 0.7513049 0.7963193 0.8062473 0.8351243 0.8565277 1.0480078 1.0512923 1.1510967 1.1550882 1.1662567 1.1833914 1.3307350 1.3405689 1.3601777 1.3695205 1.3901134 1.4033407 1.4431114 1.4568505 1.5018707 1.5309219 1.5480210 1.5718063 1.6116517 1.6391884 1.6678368 1.6884013 1.7000971 1.7449803 1.7496339 1.7829911 1.8133416 1.8327035 1.8461485 1.8514631 1.8794032 1.9411525 1.9574699 1.9828727 1.9971380 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 98 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)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.40909 0.02222 485 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140921 -6.5140460 -6.5140426 -6.5119856 -6.5119808 -6.5116743 -6.5116720 -6.5045746 -6.5045727 -6.5045402 -6.5044989 -5.7619164 -5.7619148 -3.3037037 -3.3036994 -3.2772318 -3.2772295 -3.2565122 -3.2565075 -1.5161609 -1.5159619 -1.5101301 -1.5101045 -1.5085684 -1.5081717 -1.5051653 -1.5048837 -1.5034128 -1.5033913 -1.5023972 -1.5023126 -1.5016844 -1.5015932 -1.5014796 -1.5012586 -1.4992535 -1.4987704 -1.4971693 -1.4967125 -0.2817819 -0.2394122 -0.0558198 -0.0478666 0.1970497 0.2346322 0.3257721 0.3970001 0.4401702 0.4861664 0.5003778 0.5031090 0.5068031 0.5095773 0.5402198 0.5439924 0.5502928 0.5542206 0.7297813 0.7512231 0.7962171 0.8016744 0.8350102 0.8527274 1.0419205 1.0449352 1.1527562 1.1599945 1.1669165 1.1885794 1.3307893 1.3375761 1.3607598 1.3697335 1.3828897 1.4040298 1.4307970 1.4677553 1.5163383 1.5277387 1.5396840 1.5881962 1.6107144 1.6319331 1.6689296 1.6914097 1.7005200 1.7258245 1.7619395 1.7896944 1.8129381 1.8200722 1.8453641 1.8530485 1.8960278 1.9324201 1.9651511 1.9856224 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 98 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)) : 0.010 1203.932 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.04444 486 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140955 -6.5140504 -6.5140454 -6.5119856 -6.5119807 -6.5116728 -6.5116707 -6.5045736 -6.5045722 -6.5045371 -6.5044983 -5.7619154 -5.7619138 -3.3037207 -3.3037171 -3.2772298 -3.2772279 -3.2565099 -3.2565059 -1.5160707 -1.5158870 -1.5100200 -1.5099963 -1.5086360 -1.5082376 -1.5052259 -1.5049392 -1.5033762 -1.5033490 -1.5023928 -1.5023188 -1.5017169 -1.5015899 -1.5015127 -1.5012960 -1.4992427 -1.4987396 -1.4971634 -1.4967075 -0.2802075 -0.2378709 -0.0545559 -0.0466332 0.1985739 0.2360896 0.3271566 0.3979831 0.4396560 0.4844947 0.4993897 0.5027440 0.5066234 0.5100147 0.5404682 0.5434322 0.5503509 0.5549885 0.7293664 0.7506597 0.7896586 0.7955431 0.8318555 0.8455999 1.0249631 1.0276838 1.1531977 1.1674007 1.1771359 1.2045578 1.3216853 1.3288833 1.3582657 1.3644149 1.3809491 1.4119231 1.4175900 1.4752210 1.5153158 1.5395490 1.5547579 1.6065352 1.6074185 1.6256852 1.6637645 1.6856119 1.7086860 1.7171643 1.7641179 1.7791843 1.8034318 1.8351581 1.8500932 1.8551252 1.9117911 1.9282102 1.9824305 1.9943744 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 96 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.06667 487 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5141081 -6.5140567 -6.5140541 -6.5119853 -6.5119833 -6.5116724 -6.5116702 -6.5045729 -6.5045695 -6.5045339 -6.5044997 -5.7619138 -5.7619122 -3.3037500 -3.3037464 -3.2772268 -3.2772252 -3.2565063 -3.2565035 -1.5159425 -1.5158199 -1.5098552 -1.5098308 -1.5087679 -1.5083894 -1.5053464 -1.5050595 -1.5033240 -1.5033017 -1.5024174 -1.5023245 -1.5018277 -1.5016151 -1.5015902 -1.5013723 -1.4991936 -1.4987248 -1.4971150 -1.4967692 -0.2775855 -0.2353047 -0.0524561 -0.0445859 0.2011052 0.2385079 0.3294522 0.3995853 0.4387955 0.4820700 0.4971844 0.5020892 0.5060928 0.5112864 0.5404927 0.5420943 0.5505350 0.5563599 0.7276574 0.7482931 0.7745785 0.7925355 0.8215571 0.8442347 1.0000484 1.0031311 1.1518481 1.1668730 1.2028506 1.2283601 1.2991054 1.3135516 1.3466608 1.3622577 1.3872880 1.4153948 1.4229730 1.4773316 1.5010600 1.5674910 1.5812169 1.6018076 1.6133379 1.6261733 1.6560894 1.6849372 1.7138585 1.7188501 1.7425683 1.7745787 1.8068130 1.8448810 1.8532446 1.8748173 1.9111115 1.9447125 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.08889 488 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141131 -6.5140627 -6.5140595 -6.5119868 -6.5119846 -6.5116734 -6.5116704 -6.5045729 -6.5045694 -6.5045343 -6.5045022 -5.7619116 -5.7619100 -3.3037900 -3.3037868 -3.2772233 -3.2772217 -3.2565035 -3.2565007 -1.5157188 -1.5156104 -1.5095608 -1.5095327 -1.5088969 -1.5085167 -1.5054520 -1.5051874 -1.5032542 -1.5032337 -1.5024418 -1.5023553 -1.5020276 -1.5017201 -1.5016561 -1.5014467 -1.4992212 -1.4987277 -1.4971397 -1.4968003 -0.2739194 -0.2317181 -0.0495307 -0.0417368 0.2046303 0.2418699 0.3326365 0.4017451 0.4375808 0.4791674 0.4939910 0.4999561 0.5063690 0.5129180 0.5395399 0.5399490 0.5508935 0.5582970 0.7214676 0.7421470 0.7619008 0.7849519 0.8141488 0.8462705 0.9703181 0.9741768 1.1476879 1.1652396 1.2310715 1.2495192 1.2822771 1.2934378 1.3310254 1.3630539 1.3889635 1.4204874 1.4246745 1.4906876 1.4929485 1.5826022 1.5914762 1.6051719 1.6165418 1.6349013 1.6605105 1.6900265 1.7043151 1.7175611 1.7340558 1.7802610 1.8094306 1.8427285 1.8751156 1.8819378 1.9349557 1.9539091 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)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.11111 489 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141249 -6.5141176 -6.5140725 -6.5140692 -6.5119881 -6.5119857 -6.5116732 -6.5116703 -6.5045723 -6.5045684 -6.5045349 -6.5045038 -5.7619088 -5.7619072 -3.3038397 -3.3038371 -3.2772185 -3.2772171 -3.2564994 -3.2564971 -1.5155101 -1.5152840 -1.5092027 -1.5091889 -1.5090644 -1.5086915 -1.5055665 -1.5053264 -1.5031700 -1.5031603 -1.5025133 -1.5024128 -1.5021102 -1.5018726 -1.5017968 -1.5015109 -1.4992125 -1.4987381 -1.4971189 -1.4967562 -0.2692136 -0.2271175 -0.0457954 -0.0381051 0.2091290 0.2461523 0.3366803 0.4043644 0.4359962 0.4759520 0.4899810 0.4962153 0.5073246 0.5145514 0.5355093 0.5384313 0.5513940 0.5606296 0.7073981 0.7325351 0.7525947 0.7787760 0.8128244 0.8494903 0.9381762 0.9428415 1.1388596 1.1618763 1.2328809 1.2502134 1.2902505 1.3016738 1.3106732 1.3652096 1.3900592 1.4126231 1.4225940 1.4972893 1.5076540 1.5776209 1.5887089 1.6056778 1.6391098 1.6411504 1.6752801 1.6877051 1.6987248 1.7196039 1.7437509 1.7888835 1.8143631 1.8438702 1.8841900 1.9056504 1.9566108 1.9682019 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)) : 0.060 6117.695 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= 0.04167 0.40909 0.13333 490 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141270 -6.5141230 -6.5140837 -6.5140769 -6.5119898 -6.5119890 -6.5116742 -6.5116720 -6.5045734 -6.5045686 -6.5045361 -6.5045070 -5.7619055 -5.7619040 -3.3038980 -3.3038970 -3.2772134 -3.2772118 -3.2564950 -3.2564927 -1.5151386 -1.5149726 -1.5092916 -1.5089253 -1.5087834 -1.5087014 -1.5057042 -1.5054742 -1.5031516 -1.5030694 -1.5025434 -1.5024582 -1.5022433 -1.5019868 -1.5018775 -1.5015741 -1.4992174 -1.4987736 -1.4971500 -1.4967528 -0.2634748 -0.2215119 -0.0412729 -0.0337173 0.2145734 0.2513204 0.3415345 0.4072717 0.4339859 0.4724819 0.4850988 0.4908622 0.5084092 0.5159507 0.5299344 0.5357206 0.5519467 0.5631022 0.6898897 0.7163054 0.7489099 0.7781303 0.8141435 0.8533772 0.9052222 0.9106785 1.1238841 1.1547221 1.2153007 1.2344787 1.2877092 1.3222091 1.3271927 1.3669569 1.3885225 1.3956506 1.4289136 1.4952403 1.5168608 1.5746598 1.5925048 1.6098716 1.6356283 1.6491048 1.6770676 1.6989177 1.7130575 1.7361134 1.7598106 1.7954937 1.8213732 1.8549957 1.8914381 1.9335877 1.9562961 1.9888623 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)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.15556 491 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141309 -6.5141301 -6.5140960 -6.5140907 -6.5119919 -6.5119881 -6.5116721 -6.5116720 -6.5045729 -6.5045686 -6.5045334 -6.5045060 -5.7619017 -5.7619003 -3.3039649 -3.3039639 -3.2772067 -3.2772057 -3.2564886 -3.2564871 -1.5147468 -1.5146179 -1.5094706 -1.5090899 -1.5083039 -1.5082682 -1.5058667 -1.5056116 -1.5031678 -1.5030187 -1.5025539 -1.5025100 -1.5023394 -1.5021171 -1.5018642 -1.5016307 -1.4992143 -1.4987551 -1.4971276 -1.4967400 -0.2567120 -0.2149139 -0.0359915 -0.0286109 0.2209259 0.2573275 0.3471212 0.4101574 0.4314383 0.4687165 0.4789363 0.4836048 0.5090961 0.5169209 0.5235137 0.5316416 0.5524559 0.5654602 0.6738205 0.6974307 0.7491627 0.7804611 0.8161829 0.8574605 0.8727834 0.8791558 1.1032571 1.1409329 1.2009071 1.2180471 1.2664621 1.3409154 1.3487170 1.3666663 1.3816545 1.3983258 1.4405257 1.4879553 1.5116793 1.5636528 1.5999301 1.6169789 1.6433635 1.6513262 1.6820235 1.7106608 1.7274092 1.7667192 1.7884968 1.7998971 1.8274852 1.8691920 1.9076972 1.9459767 1.9500702 1.9973701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.17778 492 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141396 -6.5141378 -6.5141066 -6.5141061 -6.5119908 -6.5119906 -6.5116723 -6.5116709 -6.5045729 -6.5045669 -6.5045307 -6.5045059 -5.7618976 -5.7618962 -3.3040389 -3.3040374 -3.2771999 -3.2771989 -3.2564819 -3.2564814 -1.5143650 -1.5142545 -1.5096755 -1.5093386 -1.5077637 -1.5077445 -1.5060350 -1.5057909 -1.5032479 -1.5030552 -1.5026646 -1.5025216 -1.5023572 -1.5022465 -1.5018333 -1.5016434 -1.4991864 -1.4987321 -1.4971037 -1.4966883 -0.2489373 -0.2073399 -0.0299934 -0.0228349 0.2281352 0.2641073 0.3533066 0.4123985 0.4280888 0.4641993 0.4699283 0.4756491 0.5083481 0.5170905 0.5181852 0.5264148 0.5528319 0.5674724 0.6611445 0.6803797 0.7507902 0.7839756 0.8165505 0.8406625 0.8510566 0.8626559 1.0791642 1.1209237 1.1874780 1.2048582 1.2500435 1.3230666 1.3482842 1.3822185 1.3905715 1.4115925 1.4479163 1.4833342 1.5110186 1.5487462 1.5915592 1.6210196 1.6559011 1.6758620 1.6915794 1.7171438 1.7482316 1.8012576 1.8052331 1.8183355 1.8347403 1.8806305 1.9273707 1.9388043 1.9493319 1.9883591 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)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.20000 493 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141469 -6.5141446 -6.5141157 -6.5141140 -6.5119919 -6.5119904 -6.5116711 -6.5116699 -6.5045723 -6.5045662 -6.5045282 -6.5045057 -5.7618932 -5.7618918 -3.3041173 -3.3041160 -3.2771926 -3.2771915 -3.2564755 -3.2564749 -1.5139631 -1.5138667 -1.5099011 -1.5095412 -1.5071452 -1.5071419 -1.5061804 -1.5059475 -1.5033839 -1.5031842 -1.5028076 -1.5025586 -1.5022911 -1.5022674 -1.5017548 -1.5016155 -1.4991596 -1.4987115 -1.4970816 -1.4966838 -0.2401662 -0.1988112 -0.0233338 -0.0164556 0.2361294 0.2715667 0.3598158 0.4126197 0.4232969 0.4549592 0.4611438 0.4689391 0.5051287 0.5152628 0.5158314 0.5214727 0.5530019 0.5689549 0.6522062 0.6669144 0.7525106 0.7867496 0.8063453 0.8122072 0.8366287 0.8667150 1.0539142 1.0983406 1.1680667 1.1969889 1.2386536 1.2975991 1.3405708 1.3862559 1.3986384 1.4262138 1.4492119 1.4702339 1.5346646 1.5456606 1.5762238 1.6255547 1.6666939 1.6932075 1.7143747 1.7254360 1.7785308 1.8078982 1.8280989 1.8359738 1.8496192 1.8989334 1.9286857 1.9433982 1.9456225 1.9767016 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 97 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.22222 494 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141551 -6.5141523 -6.5141251 -6.5141225 -6.5119909 -6.5119902 -6.5116703 -6.5116670 -6.5045723 -6.5045640 -6.5045245 -6.5045060 -5.7618885 -5.7618872 -3.3041994 -3.3041985 -3.2771841 -3.2771837 -3.2564686 -3.2564685 -1.5135643 -1.5134668 -1.5101105 -1.5097620 -1.5065606 -1.5065081 -1.5062765 -1.5060956 -1.5035339 -1.5033448 -1.5029906 -1.5027017 -1.5022125 -1.5021563 -1.5016279 -1.5015437 -1.4990943 -1.4986810 -1.4970525 -1.4966769 -0.2304191 -0.1893573 -0.0160870 -0.0095609 0.2448013 0.2795588 0.3659073 0.4082748 0.4154401 0.4426291 0.4558774 0.4636347 0.5009283 0.5103645 0.5146644 0.5187703 0.5529119 0.5697765 0.6465120 0.6573497 0.7519429 0.7764169 0.7872856 0.7984940 0.8371350 0.8700729 1.0292450 1.0763055 1.1447931 1.1900019 1.2289808 1.2745935 1.3276507 1.3900842 1.4025290 1.4152603 1.4497917 1.4630622 1.5374199 1.5657099 1.5896927 1.6318755 1.6755835 1.7011669 1.7184624 1.7577264 1.8096405 1.8128162 1.8372276 1.8394033 1.8746776 1.9150617 1.9334477 1.9397280 1.9508833 1.9714184 1.9978580 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 96 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 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.24444 495 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141631 -6.5141600 -6.5141357 -6.5141322 -6.5119901 -6.5119889 -6.5116682 -6.5116635 -6.5045712 -6.5045620 -6.5045197 -6.5045049 -5.7618836 -5.7618824 -3.3042837 -3.3042825 -3.2771760 -3.2771756 -3.2564616 -3.2564610 -1.5131655 -1.5130662 -1.5103070 -1.5099696 -1.5065443 -1.5063504 -1.5058268 -1.5058048 -1.5037083 -1.5035302 -1.5031626 -1.5028746 -1.5021108 -1.5020446 -1.5014454 -1.5013799 -1.4990569 -1.4986583 -1.4970053 -1.4966599 -0.2197225 -0.1790164 -0.0083557 -0.0022711 0.2539735 0.2878310 0.3688245 0.3978955 0.4042911 0.4345645 0.4529477 0.4594291 0.4969260 0.5045217 0.5131439 0.5165211 0.5525088 0.5698538 0.6432866 0.6511574 0.7421855 0.7539030 0.7756070 0.8008621 0.8414711 0.8718998 1.0064929 1.0568716 1.1208513 1.1794471 1.2174229 1.2565049 1.3147783 1.3851080 1.3981684 1.4054317 1.4454515 1.4617518 1.5195128 1.5998020 1.6253492 1.6437721 1.6855482 1.7059701 1.7165688 1.7838123 1.8090975 1.8237252 1.8484162 1.8620303 1.8892655 1.9176734 1.9270432 1.9367048 1.9694023 1.9880098 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 95 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)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.40909 0.26667 496 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141734 -6.5141626 -6.5141479 -6.5141429 -6.5119895 -6.5119892 -6.5116668 -6.5116628 -6.5045707 -6.5045610 -6.5045165 -6.5045040 -5.7618788 -5.7618777 -3.3043679 -3.3043673 -3.2771681 -3.2771676 -3.2564545 -3.2564540 -1.5127363 -1.5126945 -1.5105080 -1.5102021 -1.5067191 -1.5065048 -1.5052391 -1.5051795 -1.5038916 -1.5037315 -1.5033710 -1.5030296 -1.5020404 -1.5019475 -1.5012600 -1.5011727 -1.4990186 -1.4986365 -1.4969755 -1.4966527 -0.2081115 -0.1678402 -0.0002820 0.0052604 0.2633094 0.2958716 0.3611505 0.3831440 0.3993878 0.4293812 0.4523714 0.4560836 0.4932051 0.4991855 0.5104883 0.5135243 0.5517849 0.5691699 0.6418065 0.6474646 0.7241997 0.7327402 0.7753380 0.8034638 0.8470417 0.8715168 0.9868216 1.0414998 1.0978702 1.1636389 1.2023761 1.2430491 1.3052826 1.3599152 1.3925138 1.4098805 1.4400063 1.4626686 1.5037843 1.6362964 1.6391982 1.6776021 1.7009260 1.7065683 1.7149396 1.7891348 1.8024771 1.8297347 1.8676908 1.8757805 1.9078159 1.9143799 1.9315810 1.9340082 1.9705646 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 95 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)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.28889 497 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141795 -6.5141682 -6.5141558 -6.5141543 -6.5119906 -6.5119874 -6.5116644 -6.5116604 -6.5045685 -6.5045594 -6.5045097 -6.5045028 -5.7618740 -5.7618729 -3.3044517 -3.3044492 -3.2771600 -3.2771593 -3.2564473 -3.2564462 -1.5123711 -1.5123194 -1.5106876 -1.5104115 -1.5068862 -1.5066437 -1.5046201 -1.5045848 -1.5040798 -1.5039298 -1.5035467 -1.5031840 -1.5019953 -1.5018648 -1.5010147 -1.5009392 -1.4989802 -1.4985787 -1.4969284 -1.4966306 -0.1956317 -0.1559010 0.0079312 0.0128361 0.2720090 0.3024001 0.3444055 0.3664737 0.4038128 0.4250408 0.4504241 0.4555133 0.4895494 0.4944469 0.5065262 0.5096184 0.5507863 0.5678026 0.6415070 0.6454175 0.7064891 0.7149319 0.7784151 0.8039067 0.8529648 0.8691249 0.9712332 1.0310156 1.0769247 1.1439631 1.1841912 1.2312355 1.2998675 1.3317880 1.3851217 1.4161523 1.4335924 1.4609074 1.4999770 1.6381873 1.6675984 1.6960413 1.7106135 1.7133044 1.7403192 1.7819160 1.7996560 1.8283706 1.8769682 1.8883836 1.8997671 1.9186882 1.9447847 1.9626267 1.9760544 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) : 0.1 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 15 707 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 94 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.31111 498 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141887 -6.5141780 -6.5141696 -6.5141637 -6.5119904 -6.5119897 -6.5116652 -6.5116610 -6.5045667 -6.5045608 -6.5045089 -6.5045037 -5.7618695 -5.7618684 -3.3045331 -3.3045301 -3.2771533 -3.2771520 -3.2564410 -3.2564394 -1.5120626 -1.5120286 -1.5108749 -1.5106408 -1.5070696 -1.5068612 -1.5043001 -1.5041337 -1.5040424 -1.5039496 -1.5037230 -1.5034150 -1.5019946 -1.5018335 -1.5007729 -1.5007269 -1.4989438 -1.4986076 -1.4968503 -1.4966326 -0.1823464 -0.1432976 0.0159759 0.0202247 0.2776911 0.3039659 0.3285826 0.3531782 0.4106903 0.4212969 0.4464405 0.4565908 0.4854856 0.4899743 0.5017570 0.5051657 0.5495664 0.5659501 0.6419363 0.6443739 0.6917616 0.7009774 0.7817007 0.8011659 0.8557474 0.8688570 0.9602853 1.0250840 1.0591373 1.1229690 1.1639585 1.2182153 1.2971844 1.3034738 1.3792479 1.4146818 1.4292423 1.4623498 1.5060000 1.6347358 1.6790203 1.6843772 1.7116620 1.7496565 1.7708236 1.7807178 1.7997932 1.8261835 1.8744238 1.8901717 1.9050697 1.9239904 1.9643913 1.9756804 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.33333 499 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141886 -6.5141737 -6.5141718 -6.5119892 -6.5119878 -6.5116624 -6.5116599 -6.5045662 -6.5045589 -6.5045044 -6.5045019 -5.7618650 -5.7618641 -3.3046084 -3.3046068 -3.2771461 -3.2771445 -3.2564343 -3.2564331 -1.5117899 -1.5117252 -1.5110107 -1.5108286 -1.5072145 -1.5070090 -1.5044482 -1.5042877 -1.5039043 -1.5036883 -1.5033897 -1.5033268 -1.5019527 -1.5017860 -1.5005245 -1.5004281 -1.4988977 -1.4985846 -1.4967994 -1.4966319 -0.1683377 -0.1301711 0.0233612 0.0272105 0.2746821 0.2963485 0.3214761 0.3495597 0.4130713 0.4221215 0.4417067 0.4568629 0.4802911 0.4853820 0.4973484 0.5011100 0.5482365 0.5638986 0.6427452 0.6439602 0.6805423 0.6907435 0.7831949 0.7953119 0.8523754 0.8756518 0.9537138 1.0216621 1.0460359 1.1029621 1.1431025 1.2027622 1.2755688 1.2949462 1.3763801 1.4006584 1.4365421 1.4677789 1.5161166 1.6267497 1.6638420 1.6894806 1.7104023 1.7576814 1.7776987 1.8026711 1.8169142 1.8319483 1.8700672 1.8894867 1.9250370 1.9321227 1.9721402 1.9992660 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.35556 500 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141998 -6.5141964 -6.5141822 -6.5141787 -6.5119944 -6.5119878 -6.5116630 -6.5116618 -6.5045668 -6.5045617 -6.5045056 -6.5045002 -5.7618609 -5.7618603 -3.3046786 -3.3046777 -3.2771400 -3.2771387 -3.2564289 -3.2564275 -1.5115825 -1.5115075 -1.5111352 -1.5109912 -1.5073631 -1.5071835 -1.5046130 -1.5044873 -1.5040540 -1.5038710 -1.5028413 -1.5028113 -1.5019436 -1.5017694 -1.5002920 -1.5001930 -1.4988905 -1.4985946 -1.4967913 -1.4966375 -0.1537219 -0.1167280 0.0293618 0.0336212 0.2624080 0.2816520 0.3251004 0.3539764 0.4089867 0.4263432 0.4380669 0.4555876 0.4736751 0.4807551 0.4942650 0.4983700 0.5469018 0.5619123 0.6434727 0.6441624 0.6726166 0.6836222 0.7801976 0.7879378 0.8496281 0.8852939 0.9503488 1.0178757 1.0383664 1.0865249 1.1231517 1.1850388 1.2484408 1.2901882 1.3748327 1.3908695 1.4456145 1.4749636 1.5279486 1.6157546 1.6451506 1.6915008 1.7081131 1.7436084 1.7844532 1.8134369 1.8276073 1.8540353 1.8798435 1.8934277 1.9431388 1.9553353 1.9785528 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 93 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.37778 501 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5141999 -6.5141875 -6.5141850 -6.5119905 -6.5119888 -6.5116616 -6.5116598 -6.5045649 -6.5045614 -6.5045032 -6.5044986 -5.7618573 -5.7618568 -3.3047409 -3.3047406 -3.2771340 -3.2771330 -3.2564234 -3.2564227 -1.5115175 -1.5113324 -1.5111528 -1.5110131 -1.5074532 -1.5072777 -1.5047383 -1.5046151 -1.5041648 -1.5039798 -1.5023853 -1.5023734 -1.5018847 -1.5017507 -1.5000535 -1.4999239 -1.4988443 -1.4986070 -1.4967078 -1.4966281 -0.1386612 -0.1032817 0.0333302 0.0390805 0.2480447 0.2650285 0.3335371 0.3609580 0.4039478 0.4222341 0.4413110 0.4528480 0.4664809 0.4766272 0.4926537 0.4969270 0.5457052 0.5601534 0.6438021 0.6450053 0.6674619 0.6788180 0.7718677 0.7802770 0.8511353 0.8956133 0.9486323 1.0139160 1.0320223 1.0767604 1.1062853 1.1659367 1.2223928 1.2804130 1.3729909 1.3905685 1.4549092 1.4827935 1.5403413 1.6039039 1.6262344 1.6869417 1.7056494 1.7286378 1.7888638 1.8125589 1.8339075 1.8737035 1.8931594 1.9093327 1.9595411 1.9797585 1.9933028 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 92 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 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.40909 0.40000 502 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142056 -6.5142017 -6.5141941 -6.5141923 -6.5119901 -6.5119869 -6.5116593 -6.5116587 -6.5045660 -6.5045601 -6.5045015 -6.5044940 -5.7618541 -5.7618537 -3.3047954 -3.3047954 -3.2771285 -3.2771280 -3.2564187 -3.2564183 -1.5115685 -1.5113814 -1.5110260 -1.5109065 -1.5075224 -1.5073764 -1.5048352 -1.5047747 -1.5042553 -1.5041026 -1.5020899 -1.5020555 -1.5017559 -1.5016780 -1.4997801 -1.4997082 -1.4987968 -1.4986118 -1.4966815 -1.4966043 -0.1233898 -0.0903200 0.0350082 0.0428937 0.2354637 0.2495992 0.3427681 0.3673849 0.3994775 0.4141036 0.4456614 0.4503517 0.4597482 0.4732425 0.4922412 0.4962356 0.5448350 0.5586298 0.6441996 0.6458348 0.6644550 0.6755784 0.7617736 0.7712336 0.8569365 0.9054067 0.9475441 1.0095115 1.0252366 1.0716530 1.0971029 1.1466079 1.1978290 1.2654081 1.3743414 1.3954598 1.4637920 1.4906588 1.5516240 1.5936461 1.6085451 1.6774351 1.7014364 1.7138368 1.7938897 1.8108740 1.8397244 1.8917468 1.9002492 1.9270046 1.9667852 1.9935917 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.40909 0.42222 503 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142118 -6.5142090 -6.5142035 -6.5141995 -6.5119936 -6.5119887 -6.5116598 -6.5116589 -6.5045681 -6.5045612 -6.5045010 -6.5044933 -5.7618516 -5.7618513 -3.3048408 -3.3048406 -3.2771252 -3.2771242 -3.2564150 -3.2564147 -1.5116861 -1.5115562 -1.5109049 -1.5108077 -1.5076103 -1.5074748 -1.5049649 -1.5049082 -1.5043428 -1.5041939 -1.5020084 -1.5019150 -1.5015734 -1.5015257 -1.4996291 -1.4995441 -1.4987671 -1.4986531 -1.4966717 -1.4966207 -0.1082555 -0.0786216 0.0345987 0.0444182 0.2259615 0.2368340 0.3506100 0.3710228 0.3964543 0.4078851 0.4425690 0.4536430 0.4539726 0.4704784 0.4926154 0.4959299 0.5445412 0.5572058 0.6447051 0.6464560 0.6629810 0.6733293 0.7523724 0.7615352 0.8656707 0.9131889 0.9472561 0.9997432 1.0248221 1.0656222 1.0981238 1.1288350 1.1755651 1.2471262 1.3794531 1.4016413 1.4716229 1.4981630 1.5571128 1.5881717 1.5953421 1.6662871 1.6933336 1.7001773 1.7994027 1.8107975 1.8480073 1.9050397 1.9096996 1.9394626 1.9620764 1.9847965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.40909 0.44444 504 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142142 -6.5142077 -6.5142049 -6.5119951 -6.5119899 -6.5116584 -6.5116573 -6.5045694 -6.5045617 -6.5045005 -6.5044915 -5.7618495 -5.7618494 -3.3048756 -3.3048751 -3.2771218 -3.2771212 -3.2564122 -3.2564118 -1.5117517 -1.5117120 -1.5108232 -1.5107240 -1.5076564 -1.5074843 -1.5050552 -1.5050143 -1.5043991 -1.5042824 -1.5019838 -1.5018895 -1.5013775 -1.5013243 -1.4994876 -1.4994195 -1.4987343 -1.4986323 -1.4966600 -1.4966293 -0.0937887 -0.0693955 0.0330174 0.0433976 0.2197041 0.2274209 0.3553007 0.3707339 0.3948906 0.4075949 0.4373728 0.4490041 0.4573548 0.4681910 0.4932093 0.4959649 0.5450562 0.5556734 0.6452606 0.6468448 0.6625088 0.6717244 0.7449264 0.7525405 0.8760049 0.9171490 0.9487187 0.9873448 1.0286565 1.0629574 1.0977766 1.1178093 1.1581421 1.2276906 1.3867145 1.4069822 1.4779682 1.5050479 1.5522239 1.5810487 1.5991244 1.6558319 1.6817232 1.6886471 1.8045784 1.8126022 1.8582920 1.9082863 1.9262357 1.9473280 1.9551220 1.9782730 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.40909 0.46667 505 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142201 -6.5142106 -6.5142098 -6.5119920 -6.5119901 -6.5116572 -6.5116545 -6.5045697 -6.5045639 -6.5044963 -6.5044902 -5.7618481 -5.7618480 -3.3048994 -3.3048988 -3.2771191 -3.2771181 -3.2564104 -3.2564096 -1.5118542 -1.5117659 -1.5107480 -1.5106808 -1.5076261 -1.5075472 -1.5051338 -1.5050845 -1.5044174 -1.5043821 -1.5019937 -1.5018886 -1.5012073 -1.5011861 -1.4993550 -1.4993041 -1.4986990 -1.4986113 -1.4966474 -1.4966082 -0.0808120 -0.0642608 0.0319097 0.0402528 0.2161999 0.2214482 0.3569738 0.3673999 0.3965801 0.4109041 0.4323260 0.4448135 0.4599886 0.4663352 0.4935762 0.4962722 0.5464198 0.5538775 0.6457688 0.6470192 0.6625532 0.6706100 0.7402284 0.7452839 0.8866680 0.9163783 0.9524032 0.9756844 1.0329998 1.0665188 1.0884152 1.1121596 1.1525652 1.2090153 1.3944278 1.4098004 1.4828550 1.5107732 1.5429975 1.5755130 1.6112387 1.6470252 1.6700177 1.6792177 1.8085236 1.8150449 1.8697332 1.9059569 1.9428445 1.9448451 1.9582662 1.9753408 1.9990088 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 94 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 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.40909 0.48889 506 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142204 -6.5142197 -6.5142090 -6.5142063 -6.5119915 -6.5119896 -6.5116553 -6.5116532 -6.5045685 -6.5045629 -6.5044939 -6.5044886 -5.7618473 -5.7618473 -3.3049102 -3.3049096 -3.2771176 -3.2771169 -3.2564086 -3.2564086 -1.5118558 -1.5117827 -1.5106973 -1.5106494 -1.5075805 -1.5075291 -1.5051475 -1.5050941 -1.5044028 -1.5043617 -1.5019606 -1.5018552 -1.5011144 -1.5011082 -1.4993083 -1.4992578 -1.4986449 -1.4985782 -1.4966319 -1.4966150 -0.0705626 -0.0646135 0.0327967 0.0362684 0.2147198 0.2186089 0.3576395 0.3640649 0.3994450 0.4136874 0.4288644 0.4420840 0.4616079 0.4650422 0.4937151 0.4965284 0.5481741 0.5520233 0.6460970 0.6470518 0.6627138 0.6700100 0.7387224 0.7405256 0.8954271 0.9125284 0.9581020 0.9658514 1.0366660 1.0699300 1.0849234 1.1017444 1.1582048 1.1946394 1.4005082 1.4096135 1.4860039 1.5141917 1.5362769 1.5730914 1.6235701 1.6390228 1.6622219 1.6735302 1.8106960 1.8168053 1.8804888 1.8988761 1.9428171 1.9573188 1.9626532 1.9742849 1.9874027 1.9926737 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.45455 0.00000 507 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5140923 -6.5140434 -6.5140410 -6.5119838 -6.5119794 -6.5116746 -6.5116738 -6.5045748 -6.5045734 -6.5045304 -6.5045061 -5.7619164 -5.7619155 -3.3036973 -3.3036936 -3.2772320 -3.2772305 -3.2565128 -3.2565075 -1.5161426 -1.5160488 -1.5101640 -1.5101449 -1.5084296 -1.5082206 -1.5050982 -1.5049536 -1.5034425 -1.5033999 -1.5023568 -1.5023299 -1.5016281 -1.5015544 -1.5014281 -1.5013040 -1.4991561 -1.4989136 -1.4970555 -1.4967752 -0.2729685 -0.2517287 -0.0533673 -0.0491505 0.2037449 0.2226997 0.3437326 0.3804151 0.4538300 0.4773909 0.5017044 0.5036773 0.5062656 0.5083007 0.5421860 0.5440375 0.5502257 0.5521479 0.7386802 0.7554891 0.7903556 0.8165650 0.8178716 0.8431440 1.0493413 1.0509807 1.1539007 1.1572517 1.1626467 1.1750952 1.3376424 1.3435865 1.3645172 1.3734964 1.4105168 1.4127320 1.4324599 1.4703450 1.4856187 1.5014370 1.5679177 1.5921889 1.6144051 1.6300810 1.6559255 1.6859634 1.7311508 1.7537875 1.7697673 1.7837490 1.8093517 1.8232265 1.8232946 1.8565997 1.8693081 1.9172023 1.9491266 1.9726595 1.9939752 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.02222 508 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141012 -6.5140928 -6.5140464 -6.5140439 -6.5119857 -6.5119831 -6.5116737 -6.5116730 -6.5045756 -6.5045737 -6.5045317 -6.5045077 -5.7619160 -5.7619152 -3.3037029 -3.3037000 -3.2772315 -3.2772300 -3.2565117 -3.2565077 -1.5161193 -1.5160252 -1.5101350 -1.5101184 -1.5084834 -1.5082933 -1.5050884 -1.5049456 -1.5034377 -1.5034105 -1.5023872 -1.5023356 -1.5016392 -1.5016051 -1.5014544 -1.5013376 -1.4991466 -1.4988921 -1.4970811 -1.4968444 -0.2724457 -0.2512113 -0.0529484 -0.0487373 0.2042480 0.2231921 0.3441707 0.3807855 0.4535874 0.4769513 0.5014912 0.5034431 0.5063129 0.5082649 0.5422269 0.5439572 0.5502807 0.5523216 0.7385813 0.7552661 0.7904733 0.8123315 0.8176774 0.8390316 1.0432270 1.0447405 1.1543547 1.1603806 1.1662121 1.1804411 1.3363669 1.3397734 1.3675417 1.3725742 1.4034117 1.4116776 1.4226977 1.4830613 1.4890073 1.5121173 1.5545049 1.6012470 1.6098864 1.6347789 1.6633348 1.6867148 1.7262626 1.7453225 1.7659439 1.7827624 1.8013893 1.8211387 1.8353962 1.8596826 1.8806127 1.9103571 1.9547102 1.9804883 1.9977979 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.711 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.04444 509 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140985 -6.5140503 -6.5140476 -6.5119844 -6.5119827 -6.5116747 -6.5116715 -6.5045751 -6.5045725 -6.5045286 -6.5045087 -5.7619150 -5.7619142 -3.3037196 -3.3037181 -3.2772298 -3.2772284 -3.2565089 -3.2565065 -1.5160473 -1.5159610 -1.5100579 -1.5100120 -1.5085503 -1.5083713 -1.5051563 -1.5050065 -1.5034107 -1.5033751 -1.5023916 -1.5023248 -1.5016932 -1.5016308 -1.5014546 -1.5013761 -1.4991502 -1.4988736 -1.4970439 -1.4968490 -0.2708777 -0.2496596 -0.0516934 -0.0474987 0.2057554 0.2246660 0.3454828 0.3818894 0.4528726 0.4757110 0.5004734 0.5027157 0.5063980 0.5086008 0.5422223 0.5435773 0.5504782 0.5528896 0.7380342 0.7542114 0.7903717 0.8011665 0.8159327 0.8297604 1.0262787 1.0276849 1.1545194 1.1614888 1.1828579 1.1968978 1.3249741 1.3283854 1.3679198 1.3730497 1.3938319 1.4114969 1.4210284 1.4822115 1.4986581 1.5385504 1.5535249 1.5871114 1.6289529 1.6373512 1.6712900 1.6906292 1.7103225 1.7425222 1.7491516 1.7754512 1.8019952 1.8205439 1.8464041 1.8651051 1.8982604 1.9139987 1.9669646 1.9943524 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.06667 510 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5141093 -6.5140577 -6.5140557 -6.5119869 -6.5119858 -6.5116760 -6.5116733 -6.5045747 -6.5045733 -6.5045308 -6.5045131 -5.7619135 -5.7619126 -3.3037498 -3.3037481 -3.2772274 -3.2772258 -3.2565071 -3.2565051 -1.5159175 -1.5158887 -1.5098717 -1.5098438 -1.5087069 -1.5085014 -1.5052770 -1.5051542 -1.5033592 -1.5033440 -1.5024225 -1.5023523 -1.5019235 -1.5017261 -1.5015681 -1.5014459 -1.4992051 -1.4988968 -1.4970731 -1.4968715 -0.2682668 -0.2470763 -0.0496090 -0.0454423 0.2082581 0.2271116 0.3476512 0.3836945 0.4517073 0.4738224 0.4982489 0.5010904 0.5068054 0.5096605 0.5418407 0.5425483 0.5508826 0.5539209 0.7359110 0.7508270 0.7829051 0.7939254 0.8064935 0.8257028 1.0015206 1.0031676 1.1534089 1.1607985 1.2084176 1.2215845 1.3018333 1.3092059 1.3651357 1.3699920 1.3884321 1.4139389 1.4365283 1.4749011 1.4972108 1.5583500 1.5794723 1.5898106 1.6287212 1.6412836 1.6661895 1.6936060 1.7075473 1.7196562 1.7485767 1.7803090 1.8050641 1.8193873 1.8487828 1.8673973 1.9191523 1.9355601 1.9852131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.08889 511 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141190 -6.5141184 -6.5140626 -6.5140615 -6.5119887 -6.5119856 -6.5116758 -6.5116746 -6.5045739 -6.5045735 -6.5045316 -6.5045148 -5.7619112 -5.7619104 -3.3037895 -3.3037886 -3.2772238 -3.2772223 -3.2565041 -3.2565023 -1.5157502 -1.5156775 -1.5095775 -1.5095487 -1.5088186 -1.5086266 -1.5053970 -1.5052592 -1.5033013 -1.5032857 -1.5024507 -1.5023906 -1.5020114 -1.5018452 -1.5016403 -1.5015211 -1.4991959 -1.4988963 -1.4970638 -1.4969057 -0.2646161 -0.2434650 -0.0467059 -0.0425799 0.2117421 0.2305143 0.3506502 0.3861550 0.4501305 0.4714581 0.4950079 0.4982705 0.5077698 0.5111422 0.5404296 0.5407762 0.5515293 0.5553923 0.7289333 0.7426214 0.7698108 0.7920569 0.7975854 0.8269972 0.9720341 0.9741101 1.1500529 1.1586210 1.2357361 1.2458435 1.2824678 1.2884071 1.3554142 1.3662341 1.3845327 1.4094615 1.4514529 1.4809746 1.5014257 1.5612018 1.5987613 1.6120455 1.6266417 1.6395683 1.6596861 1.6865299 1.7050112 1.7146931 1.7547291 1.7895685 1.8075025 1.8203425 1.8629718 1.8660855 1.9468730 1.9521278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.11111 512 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141240 -6.5141175 -6.5140700 -6.5140682 -6.5119876 -6.5119868 -6.5116746 -6.5116717 -6.5045721 -6.5045709 -6.5045298 -6.5045144 -5.7619084 -5.7619076 -3.3038396 -3.3038375 -3.2772182 -3.2772176 -3.2564994 -3.2564981 -1.5154784 -1.5153235 -1.5091940 -1.5091645 -1.5089849 -1.5087854 -1.5054889 -1.5053933 -1.5031835 -1.5031660 -1.5024824 -1.5024063 -1.5020647 -1.5019493 -1.5017337 -1.5015630 -1.4991253 -1.4988691 -1.4970802 -1.4968966 -0.2599306 -0.2388314 -0.0430004 -0.0389283 0.2161869 0.2348504 0.3544342 0.3891871 0.4481652 0.4687588 0.4908387 0.4942820 0.5090324 0.5127134 0.5370225 0.5386012 0.5523543 0.5571371 0.7142676 0.7282970 0.7624095 0.7881796 0.7980658 0.8298498 0.9401252 0.9426291 1.1427134 1.1539578 1.2360920 1.2453231 1.2922557 1.2985875 1.3343313 1.3658806 1.3840273 1.3922009 1.4597845 1.4995820 1.5143374 1.5619212 1.5894057 1.6093612 1.6347056 1.6534829 1.6642645 1.6801091 1.7120345 1.7220678 1.7600575 1.7976889 1.8100397 1.8282383 1.8721526 1.8889341 1.9515824 1.9810094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 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 1229.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.13333 513 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141245 -6.5141220 -6.5140838 -6.5140724 -6.5119888 -6.5119875 -6.5116726 -6.5116705 -6.5045712 -6.5045685 -6.5045269 -6.5045135 -5.7619051 -5.7619043 -3.3038971 -3.3038968 -3.2772125 -3.2772117 -3.2564932 -3.2564932 -1.5150796 -1.5149816 -1.5091788 -1.5089978 -1.5087784 -1.5086480 -1.5056231 -1.5055062 -1.5031195 -1.5030478 -1.5025342 -1.5024324 -1.5021652 -1.5020508 -1.5017874 -1.5016267 -1.4990489 -1.4988735 -1.4970582 -1.4968831 -0.2542175 -0.2331844 -0.0385165 -0.0345162 0.2215619 0.2400875 0.3589263 0.3926481 0.4458136 0.4657976 0.4856418 0.4889183 0.5102809 0.5141306 0.5320968 0.5351369 0.5532085 0.5589451 0.6961381 0.7096760 0.7607881 0.7883552 0.8002728 0.8334900 0.9073746 0.9102862 1.1295422 1.1446847 1.2188209 1.2288014 1.3070213 1.3238820 1.3308006 1.3562833 1.3803979 1.3873962 1.4664753 1.5102341 1.5213233 1.5604899 1.5886920 1.5911369 1.6362440 1.6502198 1.6796615 1.7008223 1.7287785 1.7385990 1.7677959 1.8030374 1.8134651 1.8390470 1.8902781 1.9183970 1.9524845 1.9937825 1.9982179 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1239.721 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.15556 514 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141315 -6.5141307 -6.5140972 -6.5140962 -6.5119912 -6.5119896 -6.5116724 -6.5116713 -6.5045725 -6.5045696 -6.5045274 -6.5045137 -5.7619014 -5.7619007 -3.3039651 -3.3039644 -3.2772063 -3.2772058 -3.2564880 -3.2564878 -1.5147281 -1.5146495 -1.5093934 -1.5092102 -1.5083159 -1.5083054 -1.5058053 -1.5056718 -1.5031323 -1.5030493 -1.5025568 -1.5025382 -1.5022987 -1.5021970 -1.5018044 -1.5016928 -1.4990632 -1.4988708 -1.4970452 -1.4968733 -0.2474867 -0.2265351 -0.0332848 -0.0293782 0.2278271 0.2461788 0.3640036 0.3962808 0.4429987 0.4625873 0.4790928 0.4817768 0.5110933 0.5151079 0.5260482 0.5303026 0.5539894 0.5606093 0.6791615 0.6910214 0.7618482 0.7908831 0.8029347 0.8375455 0.8750279 0.8784086 1.1103488 1.1289322 1.2050290 1.2142519 1.2831509 1.3246674 1.3547040 1.3642949 1.3836383 1.3931015 1.4765500 1.5030404 1.5195283 1.5514422 1.5767894 1.5902840 1.6526352 1.6563098 1.6890980 1.7131994 1.7499399 1.7687564 1.7869458 1.8083069 1.8185868 1.8476250 1.9155877 1.9401291 1.9500648 1.9903276 1.9958455 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.17778 515 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141387 -6.5141381 -6.5141071 -6.5141061 -6.5119915 -6.5119896 -6.5116724 -6.5116699 -6.5045724 -6.5045666 -6.5045256 -6.5045131 -5.7618973 -5.7618965 -3.3040386 -3.3040377 -3.2771995 -3.2771989 -3.2564819 -3.2564817 -1.5143459 -1.5142814 -1.5095801 -1.5094329 -1.5077681 -1.5077499 -1.5059694 -1.5058425 -1.5032141 -1.5031230 -1.5025950 -1.5025349 -1.5023420 -1.5022800 -1.5017948 -1.5016753 -1.4990403 -1.4988563 -1.4970208 -1.4968208 -0.2397508 -0.2188983 -0.0273493 -0.0235610 0.2349275 0.2530628 0.3694433 0.3996078 0.4395044 0.4589241 0.4706527 0.4727832 0.5105365 0.5151053 0.5204088 0.5246683 0.5546025 0.5619941 0.6654558 0.6750745 0.7638356 0.7935938 0.8058084 0.8390961 0.8468432 0.8488289 1.0871477 1.1078749 1.1934648 1.2027874 1.2618795 1.2997731 1.3641712 1.3836485 1.3896105 1.4071447 1.4882809 1.4981067 1.5125048 1.5376344 1.5677800 1.5850573 1.6756972 1.6820064 1.6980349 1.7194372 1.7673684 1.8007871 1.8125553 1.8181939 1.8282703 1.8578257 1.9319382 1.9366674 1.9557272 1.9900945 1.9957016 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 97 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)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.20000 516 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141458 -6.5141452 -6.5141155 -6.5141147 -6.5119918 -6.5119899 -6.5116711 -6.5116693 -6.5045714 -6.5045663 -6.5045237 -6.5045120 -5.7618929 -5.7618922 -3.3041170 -3.3041163 -3.2771921 -3.2771916 -3.2564755 -3.2564752 -1.5139458 -1.5138904 -1.5098091 -1.5096330 -1.5071503 -1.5071409 -1.5061182 -1.5059982 -1.5033559 -1.5032586 -1.5027225 -1.5026195 -1.5022659 -1.5022456 -1.5017365 -1.5016399 -1.4990193 -1.4988333 -1.4970024 -1.4968084 -0.2310264 -0.2102937 -0.0207681 -0.0171291 0.2427846 0.2606496 0.3747548 0.4015798 0.4346742 0.4534941 0.4611528 0.4630523 0.5072399 0.5126235 0.5173841 0.5202485 0.5549689 0.5629882 0.6555537 0.6629239 0.7651895 0.7910493 0.8087125 0.8149566 0.8269152 0.8475082 1.0624722 1.0846453 1.1779171 1.1932840 1.2462299 1.2760901 1.3606887 1.3883437 1.3947936 1.4163054 1.4807024 1.4965933 1.5260679 1.5414482 1.5559024 1.5885073 1.6875449 1.7058863 1.7183513 1.7282045 1.7895867 1.8186711 1.8210682 1.8338997 1.8528136 1.8772703 1.9279235 1.9353650 1.9581680 1.9826398 1.9987322 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 97 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.22222 517 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141545 -6.5141527 -6.5141248 -6.5141233 -6.5119915 -6.5119904 -6.5116700 -6.5116683 -6.5045720 -6.5045650 -6.5045211 -6.5045117 -5.7618882 -5.7618875 -3.3041991 -3.3041988 -3.2771843 -3.2771839 -3.2564688 -3.2564686 -1.5135479 -1.5134942 -1.5100237 -1.5098468 -1.5065453 -1.5065322 -1.5062349 -1.5061426 -1.5035173 -1.5034256 -1.5029140 -1.5027770 -1.5021776 -1.5021330 -1.5016334 -1.5015559 -1.4990007 -1.4988083 -1.4969801 -1.4967944 -0.2213354 -0.2007478 -0.0136193 -0.0101687 0.2512790 0.2687995 0.3786256 0.3999666 0.4270700 0.4451801 0.4536496 0.4554889 0.5025318 0.5074081 0.5159531 0.5180116 0.5550278 0.5635149 0.6490714 0.6545503 0.7614103 0.7744069 0.7945106 0.8118908 0.8218990 0.8514128 1.0382640 1.0618731 1.1573174 1.1819815 1.2353885 1.2572957 1.3478947 1.3883795 1.3968201 1.4107163 1.4638786 1.4920145 1.5233131 1.5675151 1.5805930 1.5972252 1.6921638 1.7132761 1.7287983 1.7563618 1.8194224 1.8268530 1.8314140 1.8375310 1.8762988 1.8929317 1.9348006 1.9392461 1.9601652 1.9746464 1.9857723 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) : 0.1 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 15 710 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 97 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)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.24444 518 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141626 -6.5141604 -6.5141361 -6.5141325 -6.5119911 -6.5119891 -6.5116685 -6.5116649 -6.5045686 -6.5045637 -6.5045154 -6.5045105 -5.7618834 -5.7618827 -3.3042834 -3.3042827 -3.2771762 -3.2771757 -3.2564614 -3.2564611 -1.5131538 -1.5131090 -1.5102383 -1.5100525 -1.5064814 -1.5064069 -1.5058314 -1.5058186 -1.5036802 -1.5035988 -1.5031087 -1.5029289 -1.5020738 -1.5020464 -1.5014773 -1.5014121 -1.4989770 -1.4987293 -1.4969585 -1.4967113 -0.2107068 -0.1902947 -0.0060098 -0.0027952 0.2602124 0.2772739 0.3773164 0.3918607 0.4184752 0.4397260 0.4473631 0.4515074 0.4980283 0.5018896 0.5141825 0.5158557 0.5547484 0.5635279 0.6452506 0.6492865 0.7460107 0.7517105 0.7886895 0.8135250 0.8269115 0.8545183 1.0159525 1.0413990 1.1342907 1.1658732 1.2259816 1.2445188 1.3318586 1.3743408 1.3971715 1.4084288 1.4471845 1.4789135 1.5206486 1.5959158 1.6140330 1.6261030 1.6946999 1.7114212 1.7356545 1.7768255 1.8255879 1.8346844 1.8508239 1.8588671 1.8862666 1.8979687 1.9349073 1.9468293 1.9635446 1.9871509 1.9965352 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 95 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.26667 519 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141699 -6.5141606 -6.5141460 -6.5141420 -6.5119896 -6.5119887 -6.5116664 -6.5116629 -6.5045666 -6.5045619 -6.5045117 -6.5045090 -5.7618785 -5.7618779 -3.3043672 -3.3043668 -3.2771682 -3.2771674 -3.2564543 -3.2564539 -1.5127086 -1.5127004 -1.5104293 -1.5102718 -1.5066497 -1.5065229 -1.5052254 -1.5051844 -1.5038586 -1.5037838 -1.5032900 -1.5030738 -1.5019871 -1.5019517 -1.5012815 -1.5011936 -1.4989412 -1.4987031 -1.4968719 -1.4966989 -0.1991778 -0.1789803 0.0019149 0.0048386 0.2691972 0.2855994 0.3662492 0.3774601 0.4163444 0.4362174 0.4455974 0.4481208 0.4939352 0.4969236 0.5113133 0.5128153 0.5541091 0.5630266 0.6433226 0.6462814 0.7261381 0.7301682 0.7903636 0.8135046 0.8348859 0.8562547 0.9967246 1.0246466 1.1110066 1.1456966 1.2150557 1.2352895 1.3172476 1.3507587 1.3933730 1.4105473 1.4365853 1.4614212 1.5265256 1.6086341 1.6514108 1.6693356 1.6989737 1.7051176 1.7399390 1.7824017 1.8211056 1.8388363 1.8678537 1.8822883 1.8953506 1.9169072 1.9280385 1.9492657 1.9575093 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 95 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)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.28889 520 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141792 -6.5141712 -6.5141555 -6.5141546 -6.5119890 -6.5119884 -6.5116643 -6.5116620 -6.5045663 -6.5045622 -6.5045097 -6.5045065 -5.7618738 -5.7618731 -3.3044515 -3.3044497 -3.2771601 -3.2771595 -3.2564476 -3.2564467 -1.5123582 -1.5123361 -1.5106309 -1.5104979 -1.5068407 -1.5066856 -1.5046112 -1.5045861 -1.5040576 -1.5039883 -1.5034978 -1.5032777 -1.5019357 -1.5019070 -1.5010434 -1.5009442 -1.4989049 -1.4986877 -1.4968337 -1.4966860 -0.1868000 -0.1668686 0.0099517 0.0125295 0.2773169 0.2926262 0.3493555 0.3605929 0.4197977 0.4327388 0.4435486 0.4485416 0.4899889 0.4923727 0.5071989 0.5087440 0.5531743 0.5620895 0.6426589 0.6447523 0.7079021 0.7117093 0.7932476 0.8112510 0.8436996 0.8568505 0.9815556 1.0126303 1.0888337 1.1238652 1.2008139 1.2260373 1.3059620 1.3247800 1.3850520 1.4093742 1.4320650 1.4516044 1.5358335 1.6180548 1.6703909 1.6899668 1.7123223 1.7237879 1.7446363 1.7784063 1.8188504 1.8384094 1.8751948 1.8950092 1.9009161 1.9307737 1.9392877 1.9622929 1.9648424 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.31111 521 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141893 -6.5141786 -6.5141697 -6.5141633 -6.5119885 -6.5119877 -6.5116650 -6.5116595 -6.5045655 -6.5045605 -6.5045057 -6.5045053 -5.7618692 -5.7618686 -3.3045325 -3.3045306 -3.2771524 -3.2771517 -3.2564412 -3.2564391 -1.5120448 -1.5120340 -1.5108293 -1.5107131 -1.5070257 -1.5068841 -1.5042685 -1.5041772 -1.5040183 -1.5039686 -1.5036729 -1.5035003 -1.5018988 -1.5018381 -1.5007537 -1.5007313 -1.4988684 -1.4986380 -1.4968006 -1.4966756 -0.1736415 -0.1540452 0.0178102 0.0200230 0.2819778 0.2952860 0.3341666 0.3467283 0.4227435 0.4312424 0.4398767 0.4516090 0.4856419 0.4877606 0.5023589 0.5040732 0.5520579 0.5608912 0.6427839 0.6441203 0.6928968 0.6969382 0.7947179 0.8063126 0.8504043 0.8596547 0.9709941 1.0055776 1.0688210 1.1024194 1.1831094 1.2145156 1.2964342 1.2988737 1.3775261 1.3984780 1.4349484 1.4526545 1.5467893 1.6254730 1.6670388 1.6764915 1.7323390 1.7582369 1.7637885 1.7756887 1.8190394 1.8363424 1.8823440 1.8994977 1.9046398 1.9387500 1.9452922 1.9820270 1.9956338 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) : 0.0 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 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.33333 522 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141930 -6.5141916 -6.5141738 -6.5141712 -6.5119899 -6.5119887 -6.5116651 -6.5116624 -6.5045650 -6.5045619 -6.5045052 -6.5045049 -5.7618648 -5.7618643 -3.3046083 -3.3046072 -3.2771461 -3.2771453 -3.2564348 -3.2564328 -1.5117687 -1.5117482 -1.5109914 -1.5109057 -1.5071825 -1.5070809 -1.5044366 -1.5043590 -1.5038543 -1.5037667 -1.5033645 -1.5033437 -1.5018910 -1.5018155 -1.5005356 -1.5004755 -1.4988683 -1.4986642 -1.4967335 -1.4966648 -0.1597943 -0.1406312 0.0250582 0.0270252 0.2778965 0.2888450 0.3280089 0.3422860 0.4201301 0.4314731 0.4392134 0.4543014 0.4800738 0.4825304 0.4979967 0.4998834 0.5509047 0.5596573 0.6433221 0.6439975 0.6814180 0.6858703 0.7925539 0.7989127 0.8529515 0.8685441 0.9647635 1.0024539 1.0520308 1.0830731 1.1631604 1.2000068 1.2713032 1.2881045 1.3733558 1.3866615 1.4422226 1.4584765 1.5586752 1.6276528 1.6590999 1.6618205 1.7304885 1.7548956 1.7953288 1.8015995 1.8239073 1.8380674 1.8874032 1.9043844 1.9187650 1.9440451 1.9562537 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 93 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 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.45455 0.35556 523 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141979 -6.5141964 -6.5141795 -6.5141773 -6.5119886 -6.5119862 -6.5116618 -6.5116592 -6.5045637 -6.5045606 -6.5045026 -6.5044971 -5.7618607 -5.7618603 -3.3046780 -3.3046774 -3.2771392 -3.2771387 -3.2564285 -3.2564267 -1.5115242 -1.5114746 -1.5111205 -1.5110455 -1.5072925 -1.5071928 -1.5045692 -1.5045075 -1.5039829 -1.5038949 -1.5028242 -1.5028152 -1.5018286 -1.5017547 -1.5002372 -1.5001761 -1.4988277 -1.4986394 -1.4966937 -1.4966325 -0.1453899 -0.1268012 0.0310823 0.0332271 0.2652484 0.2748274 0.3318786 0.3465339 0.4150618 0.4263350 0.4443264 0.4554859 0.4730495 0.4768501 0.4951067 0.4971690 0.5498864 0.5586173 0.6438884 0.6442509 0.6732169 0.6780729 0.7854643 0.7900705 0.8569464 0.8794923 0.9615641 1.0008122 1.0396148 1.0680277 1.1424516 1.1830394 1.2448931 1.2756432 1.3719823 1.3812438 1.4509264 1.4660882 1.5709151 1.6208806 1.6407181 1.6619774 1.7234865 1.7412779 1.8092816 1.8231592 1.8305055 1.8514932 1.8980470 1.9124944 1.9380650 1.9593438 1.9713520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 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 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.45455 0.37778 524 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142037 -6.5142018 -6.5141877 -6.5141858 -6.5119896 -6.5119858 -6.5116605 -6.5116587 -6.5045634 -6.5045597 -6.5045009 -6.5044952 -5.7618571 -5.7618568 -3.3047411 -3.3047409 -3.2771336 -3.2771328 -3.2564232 -3.2564214 -1.5114430 -1.5112722 -1.5112640 -1.5111006 -1.5073994 -1.5073161 -1.5047062 -1.5046547 -1.5041130 -1.5040221 -1.5023926 -1.5023879 -1.5017560 -1.5017106 -1.5000063 -1.4999457 -1.4987922 -1.4986172 -1.4966822 -1.4966275 -0.1306149 -0.1128145 0.0352568 0.0381728 0.2505395 0.2589193 0.3400777 0.3540557 0.4091922 0.4190858 0.4497553 0.4542741 0.4655367 0.4720033 0.4937420 0.4958710 0.5491888 0.5579244 0.6441664 0.6448759 0.6677459 0.6728569 0.7751857 0.7801146 0.8638551 0.8907742 0.9594184 0.9974156 1.0324766 1.0602832 1.1223226 1.1647414 1.2189250 1.2591440 1.3729085 1.3828907 1.4601110 1.4744145 1.5820263 1.6094473 1.6223543 1.6651779 1.7139116 1.7273870 1.8129149 1.8231906 1.8444884 1.8669041 1.9097277 1.9313188 1.9483955 1.9890579 1.9926593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.45455 0.40000 525 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142050 -6.5142010 -6.5141922 -6.5141919 -6.5119897 -6.5119850 -6.5116589 -6.5116580 -6.5045640 -6.5045607 -6.5044988 -6.5044934 -5.7618540 -5.7618538 -3.3047953 -3.3047949 -3.2771285 -3.2771278 -3.2564186 -3.2564174 -1.5114890 -1.5113687 -1.5110556 -1.5109785 -1.5074849 -1.5073976 -1.5048338 -1.5047835 -1.5042178 -1.5041165 -1.5020541 -1.5020379 -1.5017066 -1.5016231 -1.4997710 -1.4997000 -1.4987564 -1.4986101 -1.4966652 -1.4966189 -0.1157426 -0.0990671 0.0371789 0.0412287 0.2374237 0.2443447 0.3490112 0.3616696 0.4034802 0.4112740 0.4504749 0.4537203 0.4590427 0.4689364 0.4934641 0.4953793 0.5490243 0.5576175 0.6444438 0.6454457 0.6643842 0.6695126 0.7643315 0.7694158 0.8729681 0.9016311 0.9568053 0.9903568 1.0314653 1.0606879 1.1042255 1.1464436 1.1936423 1.2397398 1.3769683 1.3882214 1.4691742 1.4828320 1.5842742 1.6005311 1.6098836 1.6662681 1.7038183 1.7152057 1.8143396 1.8184101 1.8557214 1.8800351 1.9212797 1.9498635 1.9557358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11433.333 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 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.45455 0.42222 526 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142110 -6.5142070 -6.5142018 -6.5141999 -6.5119912 -6.5119859 -6.5116587 -6.5116559 -6.5045666 -6.5045621 -6.5044976 -6.5044912 -5.7618514 -5.7618513 -3.3048407 -3.3048402 -3.2771241 -3.2771238 -3.2564146 -3.2564138 -1.5116045 -1.5115520 -1.5109242 -1.5108660 -1.5075635 -1.5074559 -1.5049582 -1.5049468 -1.5042877 -1.5042003 -1.5019384 -1.5018958 -1.5015455 -1.5014951 -1.4995856 -1.4995353 -1.4987282 -1.4986154 -1.4966533 -1.4966223 -0.1011895 -0.0861861 0.0367936 0.0418967 0.2272812 0.2325625 0.3565004 0.3671102 0.3992985 0.4052446 0.4453771 0.4511980 0.4585510 0.4671014 0.4936862 0.4952176 0.5495613 0.5575827 0.6447689 0.6458371 0.6625146 0.6674208 0.7543789 0.7590816 0.8833540 0.9111680 0.9538143 0.9807135 1.0369458 1.0645300 1.0908907 1.1297805 1.1693017 1.2189805 1.3833932 1.3948595 1.4774458 1.4908349 1.5737439 1.5868095 1.6171475 1.6629267 1.6936582 1.7069382 1.8097851 1.8181877 1.8658786 1.8912370 1.9338747 1.9573524 1.9659580 1.9911619 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)) : 0.070 4921.030 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 = 0.3 K= 0.04167 0.45455 0.44444 527 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142146 -6.5142122 -6.5142070 -6.5142040 -6.5119909 -6.5119865 -6.5116581 -6.5116561 -6.5045677 -6.5045633 -6.5044950 -6.5044902 -5.7618495 -5.7618493 -3.3048754 -3.3048750 -3.2771217 -3.2771207 -3.2564119 -3.2564110 -1.5116826 -1.5116344 -1.5108200 -1.5107772 -1.5075926 -1.5075272 -1.5050594 -1.5050301 -1.5043580 -1.5042827 -1.5019621 -1.5018653 -1.5013245 -1.5012951 -1.4994435 -1.4994105 -1.4987033 -1.4986290 -1.4966405 -1.4966133 -0.0876044 -0.0751643 0.0347005 0.0401636 0.2204111 0.2241419 0.3605773 0.3685552 0.3978163 0.4042433 0.4399101 0.4460609 0.4603913 0.4657891 0.4938491 0.4952144 0.5508144 0.5575647 0.6451216 0.6460590 0.6616173 0.6661500 0.7463134 0.7501383 0.8941144 0.9181818 0.9516542 0.9708484 1.0474309 1.0631323 1.0870051 1.1179854 1.1463510 1.1981376 1.3908332 1.4011958 1.4841986 1.4978839 1.5614170 1.5749375 1.6279304 1.6567803 1.6846187 1.7015402 1.8058688 1.8176967 1.8763227 1.9005572 1.9465014 1.9561133 1.9757420 1.9831801 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)) : 0.060 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= 0.04167 0.45455 0.46667 528 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142209 -6.5142194 -6.5142095 -6.5142063 -6.5119921 -6.5119900 -6.5116571 -6.5116542 -6.5045693 -6.5045648 -6.5044941 -6.5044891 -5.7618480 -5.7618480 -3.3048988 -3.3048983 -3.2771191 -3.2771186 -3.2564100 -3.2564090 -1.5118095 -1.5117612 -1.5107606 -1.5107156 -1.5075662 -1.5075503 -1.5051492 -1.5051111 -1.5043982 -1.5043415 -1.5019546 -1.5018732 -1.5011944 -1.5011671 -1.4993564 -1.4993196 -1.4986696 -1.4986089 -1.4966434 -1.4966214 -0.0759997 -0.0674652 0.0323285 0.0367893 0.2164300 0.2189942 0.3612833 0.3666549 0.3997832 0.4072507 0.4348511 0.4415094 0.4616621 0.4647631 0.4937930 0.4952605 0.5525293 0.5572651 0.6454701 0.6461360 0.6612676 0.6654194 0.7408451 0.7433635 0.9041626 0.9215435 0.9512359 0.9624269 1.0566773 1.0623045 1.0850901 1.1151868 1.1276243 1.1784863 1.3978641 1.4057450 1.4888897 1.5032583 1.5510509 1.5672694 1.6364656 1.6510355 1.6796815 1.6956066 1.8050351 1.8154646 1.8868711 1.9067816 1.9502565 1.9574963 1.9770966 1.9854841 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)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.45455 0.48889 529 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142216 -6.5142120 -6.5142093 -6.5119946 -6.5119922 -6.5116572 -6.5116550 -6.5045704 -6.5045666 -6.5044941 -6.5044913 -5.7618474 -5.7618474 -3.3049113 -3.3049102 -3.2771186 -3.2771176 -3.2564094 -3.2564088 -1.5118487 -1.5118248 -1.5107341 -1.5106957 -1.5075911 -1.5075745 -1.5051834 -1.5051598 -1.5044265 -1.5044032 -1.5019644 -1.5019005 -1.5011214 -1.5011118 -1.4993237 -1.4992837 -1.4986786 -1.4986275 -1.4966423 -1.4966389 -0.0678430 -0.0647442 0.0314886 0.0333621 0.2146768 0.2166359 0.3610390 0.3643970 0.4026320 0.4102166 0.4314048 0.4384964 0.4624165 0.4640467 0.4937096 0.4952424 0.5541264 0.5566004 0.6457303 0.6461006 0.6611687 0.6650824 0.7384491 0.7393494 0.9116158 0.9213541 0.9526237 0.9564104 1.0541951 1.0749573 1.0826818 1.1030356 1.1296115 1.1630904 1.4027532 1.4075263 1.4913457 1.5061395 1.5450372 1.5636560 1.6403945 1.6478859 1.6808970 1.6888073 1.8065968 1.8123944 1.8955958 1.9079648 1.9455994 1.9641311 1.9762031 1.9883873 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.00000 530 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140922 -6.5140922 -6.5140436 -6.5140436 -6.5119846 -6.5119846 -6.5116728 -6.5116728 -6.5045753 -6.5045753 -6.5045180 -6.5045180 -5.7619159 -5.7619159 -3.3036945 -3.3036945 -3.2772309 -3.2772309 -3.2565093 -3.2565093 -1.5161111 -1.5161111 -1.5101771 -1.5101771 -1.5083543 -1.5083543 -1.5050062 -1.5050062 -1.5034291 -1.5034291 -1.5024080 -1.5024080 -1.5015030 -1.5015030 -1.5013808 -1.5013808 -1.4990052 -1.4990052 -1.4969627 -1.4969627 -0.2627608 -0.2627608 -0.0509278 -0.0509278 0.2124951 0.2124951 0.3624416 0.3624416 0.4663048 0.4663048 0.5028700 0.5028700 0.5070761 0.5070761 0.5434246 0.5434246 0.5508557 0.5508557 0.7488049 0.7488049 0.7998420 0.7998420 0.8302107 0.8302107 1.0503289 1.0503289 1.1558274 1.1558274 1.1674450 1.1674450 1.3419850 1.3419850 1.3678375 1.3678375 1.4223712 1.4223712 1.4496932 1.4496932 1.4849997 1.4849997 1.5902639 1.5902639 1.6150669 1.6150669 1.6692317 1.6692317 1.7593189 1.7593189 1.7822289 1.7822289 1.7960019 1.7960019 1.8395312 1.8395312 1.8930450 1.8930450 1.9547685 1.9547685 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 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 1207.370 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.02222 531 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140972 -6.5140433 -6.5140433 -6.5119820 -6.5119820 -6.5116746 -6.5116746 -6.5045748 -6.5045748 -6.5045212 -6.5045212 -5.7619157 -5.7619157 -3.3037014 -3.3037014 -3.2772306 -3.2772306 -3.2565103 -3.2565103 -1.5160770 -1.5160770 -1.5101296 -1.5101296 -1.5083424 -1.5083424 -1.5050127 -1.5050127 -1.5034166 -1.5034166 -1.5023900 -1.5023900 -1.5016308 -1.5016308 -1.5013906 -1.5013906 -1.4990541 -1.4990541 -1.4969288 -1.4969288 -0.2622407 -0.2622407 -0.0505117 -0.0505117 0.2129930 0.2129930 0.3628469 0.3628469 0.4659771 0.4659771 0.5026480 0.5026480 0.5070539 0.5070539 0.5434035 0.5434035 0.5509542 0.5509542 0.7486336 0.7486336 0.7998424 0.7998424 0.8260168 0.8260168 1.0441708 1.0441708 1.1567594 1.1567594 1.1727724 1.1727724 1.3390855 1.3390855 1.3697353 1.3697353 1.4127214 1.4127214 1.4498426 1.4498426 1.4991977 1.4991977 1.5759355 1.5759355 1.6302377 1.6302377 1.6701696 1.6701696 1.7511261 1.7511261 1.7755667 1.7755667 1.7960618 1.7960618 1.8526204 1.8526204 1.8904818 1.8904818 1.9607435 1.9607435 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 98 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 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.04444 532 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5141030 -6.5140519 -6.5140519 -6.5119860 -6.5119860 -6.5116753 -6.5116753 -6.5045749 -6.5045749 -6.5045235 -6.5045235 -5.7619147 -5.7619147 -3.3037198 -3.3037198 -3.2772293 -3.2772293 -3.2565088 -3.2565088 -1.5160192 -1.5160192 -1.5100523 -1.5100523 -1.5085103 -1.5085103 -1.5050965 -1.5050965 -1.5034031 -1.5034031 -1.5023925 -1.5023925 -1.5017461 -1.5017461 -1.5014585 -1.5014585 -1.4990453 -1.4990453 -1.4969883 -1.4969883 -0.2606803 -0.2606803 -0.0492660 -0.0492660 0.2144833 0.2144833 0.3640619 0.3640619 0.4650243 0.4650243 0.5016986 0.5016986 0.5072938 0.5072938 0.5432061 0.5432061 0.5513160 0.5513160 0.7477841 0.7477841 0.7990265 0.7990265 0.8157460 0.8157460 1.0271990 1.0271990 1.1572307 1.1572307 1.1895298 1.1895298 1.3269142 1.3269142 1.3711523 1.3711523 1.4059744 1.4059744 1.4480330 1.4480330 1.5223288 1.5223288 1.5650127 1.5650127 1.6445725 1.6445725 1.6754918 1.6754918 1.7274927 1.7274927 1.7749704 1.7749704 1.7963629 1.7963629 1.8594767 1.8594767 1.9033469 1.9033469 1.9717304 1.9717304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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= 0.04167 0.50000 0.06667 533 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5141084 -6.5140559 -6.5140559 -6.5119852 -6.5119852 -6.5116748 -6.5116748 -6.5045724 -6.5045724 -6.5045219 -6.5045219 -5.7619130 -5.7619130 -3.3037484 -3.3037484 -3.2772264 -3.2772264 -3.2565055 -3.2565055 -1.5158783 -1.5158783 -1.5098445 -1.5098445 -1.5086031 -1.5086031 -1.5052151 -1.5052151 -1.5033439 -1.5033439 -1.5023662 -1.5023662 -1.5018078 -1.5018078 -1.5014811 -1.5014811 -1.4990232 -1.4990232 -1.4969789 -1.4969789 -0.2580818 -0.2580818 -0.0471964 -0.0471964 0.2169580 0.2169580 0.3660682 0.3660682 0.4635295 0.4635295 0.4996733 0.4996733 0.5081251 0.5081251 0.5425001 0.5425001 0.5520136 0.5520136 0.7448992 0.7448992 0.7923021 0.7923021 0.8085397 0.8085397 1.0025972 1.0025972 1.1563515 1.1563515 1.2147523 1.2147523 1.3051868 1.3051868 1.3697866 1.3697866 1.4040792 1.4040792 1.4528599 1.4528599 1.5268468 1.5268468 1.5834310 1.5834310 1.6441331 1.6441331 1.6789378 1.6789378 1.7102812 1.7102812 1.7796428 1.7796428 1.7980335 1.7980335 1.8552235 1.8552235 1.9327303 1.9327303 1.9824108 1.9824108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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= 0.04167 0.50000 0.08889 534 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141182 -6.5141182 -6.5140606 -6.5140606 -6.5119845 -6.5119845 -6.5116736 -6.5116736 -6.5045708 -6.5045708 -6.5045215 -6.5045215 -5.7619108 -5.7619108 -3.3037886 -3.3037886 -3.2772225 -3.2772225 -3.2565023 -3.2565023 -1.5157055 -1.5157055 -1.5095458 -1.5095458 -1.5087008 -1.5087008 -1.5053117 -1.5053117 -1.5032656 -1.5032656 -1.5023811 -1.5023811 -1.5019196 -1.5019196 -1.5015508 -1.5015508 -1.4990162 -1.4990162 -1.4969623 -1.4969623 -0.2544493 -0.2544493 -0.0443149 -0.0443149 0.2204017 0.2204017 0.3688203 0.3688203 0.4615799 0.4615799 0.4965660 0.4965660 0.5094039 0.5094039 0.5409003 0.5409003 0.5530271 0.5530271 0.7367863 0.7367863 0.7814937 0.7814937 0.8086246 0.8086246 0.9733493 0.9733493 1.1536341 1.1536341 1.2408538 1.2408538 1.2846432 1.2846432 1.3674218 1.3674218 1.3917326 1.3917326 1.4707757 1.4707757 1.5256039 1.5256039 1.6093921 1.6093921 1.6386003 1.6386003 1.6663722 1.6663722 1.7129906 1.7129906 1.7841462 1.7841462 1.8038379 1.8038379 1.8590697 1.8590697 1.9565914 1.9565914 1.9970759 1.9970759 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)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.11111 535 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141199 -6.5141199 -6.5140659 -6.5140659 -6.5119858 -6.5119858 -6.5116728 -6.5116728 -6.5045702 -6.5045702 -6.5045220 -6.5045220 -5.7619080 -5.7619080 -3.3038381 -3.3038381 -3.2772179 -3.2772179 -3.2564986 -3.2564986 -1.5153967 -1.5153967 -1.5091531 -1.5091531 -1.5088418 -1.5088418 -1.5054243 -1.5054243 -1.5031598 -1.5031598 -1.5024183 -1.5024183 -1.5020028 -1.5020028 -1.5016258 -1.5016258 -1.4990042 -1.4990042 -1.4969923 -1.4969923 -0.2497879 -0.2497879 -0.0406388 -0.0406388 0.2247919 0.2247919 0.3722561 0.3722561 0.4592507 0.4592507 0.4924377 0.4924377 0.5108520 0.5108520 0.5381043 0.5381043 0.5542450 0.5542450 0.7215167 0.7215167 0.7760536 0.7760536 0.8109186 0.8109186 0.9416684 0.9416684 1.1476626 1.1476626 1.2403385 1.2403385 1.2952206 1.2952206 1.3559058 1.3559058 1.3818747 1.3818747 1.4897291 1.4897291 1.5299412 1.5299412 1.6025245 1.6025245 1.6447295 1.6447295 1.6692703 1.6692703 1.7206325 1.7206325 1.7870754 1.7870754 1.8117013 1.8117013 1.8762101 1.8762101 1.9667327 1.9667327 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)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.13333 536 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141240 -6.5141240 -6.5140829 -6.5140829 -6.5119909 -6.5119909 -6.5116742 -6.5116742 -6.5045737 -6.5045737 -6.5045238 -6.5045238 -5.7619048 -5.7619048 -3.3038975 -3.3038975 -3.2772127 -3.2772127 -3.2564941 -3.2564941 -1.5150375 -1.5150375 -1.5091115 -1.5091115 -1.5087707 -1.5087707 -1.5055758 -1.5055758 -1.5031165 -1.5031165 -1.5025317 -1.5025317 -1.5021277 -1.5021277 -1.5017439 -1.5017439 -1.4990389 -1.4990389 -1.4969887 -1.4969887 -0.2441054 -0.2441054 -0.0361934 -0.0361934 0.2300975 0.2300975 0.3762692 0.3762692 0.4565926 0.4565926 0.4871207 0.4871207 0.5122085 0.5122085 0.5338902 0.5338902 0.5554964 0.5554964 0.7028072 0.7028072 0.7754485 0.7754485 0.8141300 0.8141300 0.9091230 0.9091230 1.1363804 1.1363804 1.2233880 1.2233880 1.3214668 1.3214668 1.3384660 1.3384660 1.3823706 1.3823706 1.5006609 1.5006609 1.5344694 1.5344694 1.5869051 1.5869051 1.6419402 1.6419402 1.6920038 1.6920038 1.7369429 1.7369429 1.7912003 1.7912003 1.8184703 1.8184703 1.9026250 1.9026250 1.9686379 1.9686379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04167 0.50000 0.15556 537 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141317 -6.5141317 -6.5140975 -6.5140975 -6.5119913 -6.5119913 -6.5116736 -6.5116736 -6.5045726 -6.5045726 -6.5045235 -6.5045235 -5.7619011 -5.7619011 -3.3039650 -3.3039650 -3.2772065 -3.2772065 -3.2564886 -3.2564886 -1.5147054 -1.5147054 -1.5093089 -1.5093089 -1.5083294 -1.5083294 -1.5057416 -1.5057416 -1.5031073 -1.5031073 -1.5025579 -1.5025579 -1.5022669 -1.5022669 -1.5017640 -1.5017640 -1.4990209 -1.4990209 -1.4969741 -1.4969741 -0.2374121 -0.2374121 -0.0310111 -0.0310111 0.2362759 0.2362759 0.3806773 0.3806773 0.4535846 0.4535846 0.4802734 0.4802734 0.5131278 0.5131278 0.5283778 0.5283778 0.5566436 0.5566436 0.6849177 0.6849177 0.7770628 0.7770628 0.8178938 0.8178938 0.8769820 0.8769820 1.1188110 1.1188110 1.2096071 1.2096071 1.3031001 1.3031001 1.3605773 1.3605773 1.3881681 1.3881681 1.5051166 1.5051166 1.5306518 1.5306518 1.5719433 1.5719433 1.6561392 1.6561392 1.7031165 1.7031165 1.7657758 1.7657758 1.7994341 1.7994341 1.8252034 1.8252034 1.9283959 1.9283959 1.9677125 1.9677125 1.9998005 1.9998005 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.17778 538 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141382 -6.5141382 -6.5141059 -6.5141059 -6.5119906 -6.5119906 -6.5116710 -6.5116710 -6.5045689 -6.5045689 -6.5045203 -6.5045203 -5.7618969 -5.7618969 -3.3040381 -3.3040381 -3.2771993 -3.2771993 -3.2564819 -3.2564819 -1.5143172 -1.5143172 -1.5094903 -1.5094903 -1.5077659 -1.5077659 -1.5059006 -1.5059006 -1.5031599 -1.5031599 -1.5025549 -1.5025549 -1.5023218 -1.5023218 -1.5017430 -1.5017430 -1.4989399 -1.4989399 -1.4969491 -1.4969491 -0.2297217 -0.2297217 -0.0251379 -0.0251379 0.2432681 0.2432681 0.3851355 0.3851355 0.4500661 0.4500661 0.4715296 0.4715296 0.5128520 0.5128520 0.5226096 0.5226096 0.5575863 0.5575863 0.6701108 0.6701108 0.7791953 0.7791953 0.8216727 0.8216727 0.8468988 0.8468988 1.0966353 1.0966353 1.1987519 1.1987519 1.2788737 1.2788737 1.3753543 1.3753543 1.3990212 1.3990212 1.5072364 1.5072364 1.5283208 1.5283208 1.5561429 1.5561429 1.6836003 1.6836003 1.7093096 1.7093096 1.7899957 1.7899957 1.8165834 1.8165834 1.8360677 1.8360677 1.9350999 1.9350999 1.9740871 1.9740871 1.9968786 1.9968786 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) : 0.1 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 15 714 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 98 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)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.20000 539 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141455 -6.5141455 -6.5141152 -6.5141152 -6.5119917 -6.5119917 -6.5116705 -6.5116705 -6.5045689 -6.5045689 -6.5045188 -6.5045188 -5.7618925 -5.7618925 -3.3041166 -3.3041166 -3.2771919 -3.2771919 -3.2564755 -3.2564755 -1.5139221 -1.5139221 -1.5097237 -1.5097237 -1.5071537 -1.5071537 -1.5060584 -1.5060584 -1.5033131 -1.5033131 -1.5026642 -1.5026642 -1.5022614 -1.5022614 -1.5017047 -1.5017047 -1.4989234 -1.4989234 -1.4969344 -1.4969344 -0.2210524 -0.2210524 -0.0186354 -0.0186354 0.2509890 0.2509890 0.3888779 0.3888779 0.4454635 0.4454635 0.4613966 0.4613966 0.5098008 0.5098008 0.5188846 0.5188846 0.5582184 0.5582184 0.6591419 0.6591419 0.7791970 0.7791970 0.8171243 0.8171243 0.8297546 0.8297546 1.0726540 1.0726540 1.1867848 1.1867848 1.2586591 1.2586591 1.3776827 1.3776827 1.4032699 1.4032699 1.5021828 1.5021828 1.5410739 1.5410739 1.5492358 1.5492358 1.7030154 1.7030154 1.7239586 1.7239586 1.8064302 1.8064302 1.8292036 1.8292036 1.8604669 1.8604669 1.9298166 1.9298166 1.9762989 1.9762989 1.9971426 1.9971426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.22222 540 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141524 -6.5141524 -6.5141234 -6.5141234 -6.5119902 -6.5119902 -6.5116681 -6.5116681 -6.5045659 -6.5045659 -6.5045163 -6.5045163 -5.7618879 -5.7618879 -3.3041986 -3.3041986 -3.2771841 -3.2771841 -3.2564685 -3.2564685 -1.5135185 -1.5135185 -1.5099214 -1.5099214 -1.5065398 -1.5065398 -1.5061751 -1.5061751 -1.5034625 -1.5034625 -1.5028162 -1.5028162 -1.5021335 -1.5021335 -1.5016121 -1.5016121 -1.4988939 -1.4988939 -1.4968588 -1.4968588 -0.2114279 -0.2114279 -0.0115855 -0.0115855 0.2593087 0.2593087 0.3900371 0.3900371 0.4388383 0.4388383 0.4525593 0.4525593 0.5047060 0.5047060 0.5170740 0.5170740 0.5584907 0.5584907 0.6517779 0.6517779 0.7693804 0.7693804 0.8046359 0.8046359 0.8328372 0.8328372 1.0491071 1.0491071 1.1704718 1.1704718 1.2444534 1.2444534 1.3692453 1.3692453 1.4029056 1.4029056 1.4834613 1.4834613 1.5516014 1.5516014 1.5755103 1.5755103 1.7060358 1.7060358 1.7464787 1.7464787 1.8269887 1.8269887 1.8357470 1.8357470 1.8788956 1.8788956 1.9350904 1.9350904 1.9733327 1.9733327 1.9950833 1.9950833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.24444 541 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141618 -6.5141618 -6.5141352 -6.5141352 -6.5119910 -6.5119910 -6.5116678 -6.5116678 -6.5045666 -6.5045666 -6.5045152 -6.5045152 -5.7618831 -5.7618831 -3.3042833 -3.3042833 -3.2771764 -3.2771764 -3.2564618 -3.2564618 -1.5131389 -1.5131389 -1.5101538 -1.5101538 -1.5064527 -1.5064527 -1.5058327 -1.5058327 -1.5036505 -1.5036505 -1.5030291 -1.5030291 -1.5020560 -1.5020560 -1.5014695 -1.5014695 -1.4988782 -1.4988782 -1.4968435 -1.4968435 -0.2008799 -0.2008799 -0.0040999 -0.0040999 0.2680061 0.2680061 0.3848984 0.3848984 0.4328841 0.4328841 0.4467995 0.4467995 0.4996626 0.4996626 0.5150828 0.5150828 0.5583546 0.5583546 0.6472840 0.6472840 0.7491882 0.7491882 0.8036422 0.8036422 0.8371494 0.8371494 1.0275961 1.0275961 1.1499451 1.1499451 1.2348115 1.2348115 1.3523196 1.3523196 1.4042102 1.4042102 1.4622111 1.4622111 1.5590895 1.5590895 1.6178490 1.6178490 1.7045253 1.7045253 1.7597868 1.7597868 1.8365174 1.8365174 1.8571105 1.8571105 1.8844296 1.8844296 1.9391942 1.9391942 1.9858540 1.9858540 1.9985436 1.9985436 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.26667 542 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141618 -6.5141618 -6.5141423 -6.5141423 -6.5119897 -6.5119897 -6.5116652 -6.5116652 -6.5045654 -6.5045654 -6.5045116 -6.5045116 -5.7618782 -5.7618782 -3.3043666 -3.3043666 -3.2771681 -3.2771681 -3.2564545 -3.2564545 -1.5126858 -1.5126858 -1.5103443 -1.5103443 -1.5065683 -1.5065683 -1.5051962 -1.5051962 -1.5038371 -1.5038371 -1.5031620 -1.5031620 -1.5019586 -1.5019586 -1.5012450 -1.5012450 -1.4988481 -1.4988481 -1.4968128 -1.4968128 -0.1894488 -0.1894488 0.0036724 0.0036724 0.2766504 0.2766504 0.3717435 0.3717435 0.4320176 0.4320176 0.4427326 0.4427326 0.4951366 0.4951366 0.5120841 0.5120841 0.5578200 0.5578200 0.6448567 0.6448567 0.7281021 0.7281021 0.8056444 0.8056444 0.8414744 0.8414744 1.0094279 1.0094279 1.1274546 1.1274546 1.2262162 1.2262162 1.3331313 1.3331313 1.4034503 1.4034503 1.4456357 1.4456357 1.5684002 1.5684002 1.6613163 1.6613163 1.7012496 1.7012496 1.7645245 1.7645245 1.8370736 1.8370736 1.8743812 1.8743812 1.9015395 1.9015395 1.9361215 1.9361215 1.9905594 1.9905594 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)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.28889 543 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141754 -6.5141754 -6.5141580 -6.5141580 -6.5119902 -6.5119902 -6.5116658 -6.5116658 -6.5045645 -6.5045645 -6.5045121 -6.5045121 -5.7618736 -5.7618736 -3.3044512 -3.3044512 -3.2771604 -3.2771604 -3.2564480 -3.2564480 -1.5123598 -1.5123598 -1.5105883 -1.5105883 -1.5067944 -1.5067944 -1.5046113 -1.5046113 -1.5040391 -1.5040391 -1.5034129 -1.5034129 -1.5019455 -1.5019455 -1.5010404 -1.5010404 -1.4988294 -1.4988294 -1.4967536 -1.4967536 -0.1771926 -0.1771926 0.0115266 0.0115266 0.2842076 0.2842076 0.3548169 0.3548169 0.4335343 0.4335343 0.4405240 0.4405240 0.4908601 0.4908601 0.5079354 0.5079354 0.5569573 0.5569573 0.6437846 0.6437846 0.7095443 0.7095443 0.8065021 0.8065021 0.8461197 0.8461197 0.9956227 0.9956227 1.1049726 1.1049726 1.2155807 1.2155807 1.3146250 1.3146250 1.3957178 1.3957178 1.4398411 1.4398411 1.5787173 1.5787173 1.6804659 1.6804659 1.7179431 1.7179431 1.7639906 1.7639906 1.8362850 1.8362850 1.8799456 1.8799456 1.9170816 1.9170816 1.9501972 1.9501972 1.9933542 1.9933542 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 94 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.31111 544 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141851 -6.5141851 -6.5141647 -6.5141647 -6.5119888 -6.5119888 -6.5116649 -6.5116649 -6.5045634 -6.5045634 -6.5045102 -6.5045102 -5.7618690 -5.7618690 -3.3045316 -3.3045316 -3.2771526 -3.2771526 -3.2564411 -3.2564411 -1.5120523 -1.5120523 -1.5107779 -1.5107779 -1.5069623 -1.5069623 -1.5042204 -1.5042204 -1.5039699 -1.5039699 -1.5036179 -1.5036179 -1.5018897 -1.5018897 -1.5007991 -1.5007991 -1.4987968 -1.4987968 -1.4967325 -1.4967325 -0.1641862 -0.1641862 0.0191902 0.0191902 0.2878639 0.2878639 0.3403186 0.3403186 0.4314473 0.4314473 0.4431683 0.4431683 0.4862924 0.4862924 0.5031312 0.5031312 0.5559158 0.5559158 0.6435591 0.6435591 0.6944639 0.6944639 0.8042005 0.8042005 0.8518914 0.8518914 0.9866430 0.9866430 1.0839111 1.0839111 1.2014270 1.2014270 1.2969397 1.2969397 1.3847260 1.3847260 1.4429076 1.4429076 1.5896150 1.5896150 1.6699419 1.6699419 1.7495230 1.7495230 1.7682090 1.7682090 1.8356037 1.8356037 1.8860455 1.8860455 1.9237632 1.9237632 1.9694875 1.9694875 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.33333 545 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141919 -6.5141919 -6.5141722 -6.5141722 -6.5119899 -6.5119899 -6.5116637 -6.5116637 -6.5045639 -6.5045639 -6.5045066 -6.5045066 -5.7618646 -5.7618646 -3.3046077 -3.3046077 -3.2771459 -3.2771459 -3.2564345 -3.2564345 -1.5117477 -1.5117477 -1.5109532 -1.5109532 -1.5071207 -1.5071207 -1.5044001 -1.5044001 -1.5038046 -1.5038046 -1.5033679 -1.5033679 -1.5018624 -1.5018624 -1.5005054 -1.5005054 -1.4988064 -1.4988064 -1.4966960 -1.4966960 -0.1505349 -0.1505349 0.0262963 0.0262963 0.2826252 0.2826252 0.3350359 0.3350359 0.4268370 0.4268370 0.4478264 0.4478264 0.4806632 0.4806632 0.4988446 0.4988446 0.5548872 0.5548872 0.6437798 0.6437798 0.6829935 0.6829935 0.7980816 0.7980816 0.8593203 0.8593203 0.9819192 0.9819192 1.0655499 1.0655499 1.1840110 1.1840110 1.2785699 1.2785699 1.3769833 1.3769833 1.4496436 1.4496436 1.6004970 1.6004970 1.6547454 1.6547454 1.7455615 1.7455615 1.8002695 1.8002695 1.8360852 1.8360852 1.8960796 1.8960796 1.9348922 1.9348922 1.9763194 1.9763194 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 94 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 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.35556 546 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141974 -6.5141974 -6.5141778 -6.5141778 -6.5119892 -6.5119892 -6.5116621 -6.5116621 -6.5045623 -6.5045623 -6.5045041 -6.5045041 -5.7618606 -5.7618606 -3.3046777 -3.3046777 -3.2771393 -3.2771393 -3.2564284 -3.2564284 -1.5115012 -1.5115012 -1.5111025 -1.5111025 -1.5072421 -1.5072421 -1.5045448 -1.5045448 -1.5039339 -1.5039339 -1.5028329 -1.5028329 -1.5017988 -1.5017988 -1.5002463 -1.5002463 -1.4987748 -1.4987748 -1.4966746 -1.4966746 -0.1363890 -0.1363890 0.0323794 0.0323794 0.2693568 0.2693568 0.3390940 0.3390940 0.4210460 0.4210460 0.4519907 0.4519907 0.4738768 0.4738768 0.4960829 0.4960829 0.5540841 0.5540841 0.6441827 0.6441827 0.6748044 0.6748044 0.7889068 0.7889068 0.8682978 0.8682978 0.9795958 0.9795958 1.0515584 1.0515584 1.1646071 1.1646071 1.2584446 1.2584446 1.3745441 1.3745441 1.4578779 1.4578779 1.6096937 1.6096937 1.6395731 1.6395731 1.7342218 1.7342218 1.8227076 1.8227076 1.8414377 1.8414377 1.9108395 1.9108395 1.9523399 1.9523399 1.9816170 1.9816170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.37778 547 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142034 -6.5142034 -6.5141866 -6.5141866 -6.5119877 -6.5119877 -6.5116602 -6.5116602 -6.5045619 -6.5045619 -6.5044990 -6.5044990 -5.7618570 -5.7618570 -3.3047410 -3.3047410 -3.2771331 -3.2771331 -3.2564223 -3.2564223 -1.5113592 -1.5113592 -1.5111823 -1.5111823 -1.5073659 -1.5073659 -1.5046903 -1.5046903 -1.5040727 -1.5040727 -1.5023926 -1.5023926 -1.5017296 -1.5017296 -1.4999947 -1.4999947 -1.4986990 -1.4986990 -1.4966568 -1.4966568 -0.1219664 -0.1219664 0.0368898 0.0368898 0.2541136 0.2541136 0.3469990 0.3469990 0.4143641 0.4143641 0.4543604 0.4543604 0.4673252 0.4673252 0.4948332 0.4948332 0.5536950 0.5536950 0.6445930 0.6445930 0.6693174 0.6693174 0.7780667 0.7780667 0.8783896 0.8783896 0.9769050 0.9769050 1.0440533 1.0440533 1.1446245 1.1446245 1.2367324 1.2367324 1.3766641 1.3766641 1.4667198 1.4667198 1.6090116 1.6090116 1.6335586 1.6335586 1.7213221 1.7213221 1.8268119 1.8268119 1.8547090 1.8547090 1.9264005 1.9264005 1.9689024 1.9689024 1.9979241 1.9979241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.40000 548 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5142036 -6.5141928 -6.5141928 -6.5119870 -6.5119870 -6.5116581 -6.5116581 -6.5045620 -6.5045620 -6.5044940 -6.5044940 -5.7618539 -5.7618539 -3.3047952 -3.3047952 -3.2771281 -3.2771281 -3.2564176 -3.2564176 -1.5114389 -1.5114389 -1.5110305 -1.5110305 -1.5074460 -1.5074460 -1.5048123 -1.5048123 -1.5041748 -1.5041748 -1.5020489 -1.5020489 -1.5016313 -1.5016313 -1.4997152 -1.4997152 -1.4986681 -1.4986681 -1.4966417 -1.4966417 -0.1075933 -0.1075933 0.0392936 0.0392936 0.2403249 0.2403249 0.3554119 0.3554119 0.4075321 0.4075321 0.4529961 0.4529961 0.4636828 0.4636828 0.4945080 0.4945080 0.5538510 0.5538510 0.6449420 0.6449420 0.6658748 0.6658748 0.7669304 0.7669304 0.8890651 0.8890651 0.9719359 0.9719359 1.0442124 1.0442124 1.1253355 1.1253355 1.2142028 1.2142028 1.3818533 1.3818533 1.4755911 1.4755911 1.5957178 1.5957178 1.6396413 1.6396413 1.7089883 1.7089883 1.8242774 1.8242774 1.8675435 1.8675435 1.9394978 1.9394978 1.9780525 1.9780525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.42222 549 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142080 -6.5142080 -6.5142004 -6.5142004 -6.5119865 -6.5119865 -6.5116567 -6.5116567 -6.5045628 -6.5045628 -6.5044920 -6.5044920 -5.7618513 -5.7618513 -3.3048402 -3.3048402 -3.2771238 -3.2771238 -3.2564137 -3.2564137 -1.5115612 -1.5115612 -1.5109062 -1.5109062 -1.5075162 -1.5075162 -1.5049372 -1.5049372 -1.5042413 -1.5042413 -1.5018759 -1.5018759 -1.5014923 -1.5014923 -1.4995396 -1.4995396 -1.4986470 -1.4986470 -1.4966294 -1.4966294 -0.0937774 -0.0937774 0.0392963 0.0392963 0.2294244 0.2294244 0.3621207 0.3621207 0.4022843 0.4022843 0.4482611 0.4482611 0.4631277 0.4631277 0.4945236 0.4945236 0.5545584 0.5545584 0.6452130 0.6452130 0.6638445 0.6638445 0.7566202 0.7566202 0.8996791 0.8996791 0.9653611 0.9653611 1.0505198 1.0505198 1.1081300 1.1081300 1.1916080 1.1916080 1.3886602 1.3886602 1.4838840 1.4838840 1.5809588 1.5809588 1.6462318 1.6462318 1.6992542 1.6992542 1.8191294 1.8191294 1.8791707 1.8791707 1.9495279 1.9495279 1.9866298 1.9866298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.44444 550 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142122 -6.5142122 -6.5142048 -6.5142048 -6.5119861 -6.5119861 -6.5116551 -6.5116551 -6.5045647 -6.5045647 -6.5044903 -6.5044903 -5.7618493 -5.7618493 -3.3048750 -3.3048750 -3.2771204 -3.2771204 -3.2564108 -3.2564108 -1.5116396 -1.5116396 -1.5108070 -1.5108070 -1.5075306 -1.5075306 -1.5050469 -1.5050469 -1.5043012 -1.5043012 -1.5018772 -1.5018772 -1.5012900 -1.5012900 -1.4993976 -1.4993976 -1.4986251 -1.4986251 -1.4966194 -1.4966194 -0.0813207 -0.0813207 0.0371750 0.0371750 0.2218478 0.2218478 0.3650844 0.3650844 0.4009349 0.4009349 0.4429168 0.4429168 0.4631935 0.4631935 0.4945018 0.4945018 0.5556254 0.5556254 0.6454221 0.6454221 0.6627350 0.6627350 0.7480379 0.7480379 0.9093551 0.9093551 0.9590682 0.9590682 1.0592901 1.0592901 1.0954859 1.0954859 1.1696248 1.1696248 1.3957381 1.3957381 1.4908713 1.4908713 1.5682202 1.5682202 1.6491265 1.6491265 1.6944318 1.6944318 1.8129240 1.8129240 1.8900711 1.8900711 1.9558446 1.9558446 1.9917541 1.9917541 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 92 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.46667 551 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142063 -6.5142063 -6.5119899 -6.5119899 -6.5116545 -6.5116545 -6.5045662 -6.5045662 -6.5044892 -6.5044892 -5.7618480 -5.7618480 -3.3048983 -3.3048983 -3.2771183 -3.2771183 -3.2564089 -3.2564089 -1.5117834 -1.5117834 -1.5107408 -1.5107408 -1.5075549 -1.5075549 -1.5051327 -1.5051327 -1.5043479 -1.5043479 -1.5018674 -1.5018674 -1.5011630 -1.5011630 -1.4993176 -1.4993176 -1.4985960 -1.4985960 -1.4966320 -1.4966320 -0.0714602 -0.0714602 0.0340409 0.0340409 0.2173456 0.2173456 0.3645488 0.3645488 0.4034427 0.4034427 0.4380534 0.4380534 0.4632148 0.4632148 0.4943638 0.4943638 0.5566878 0.5566878 0.6455778 0.6455778 0.6621842 0.6621842 0.7418783 0.7418783 0.9169113 0.9169113 0.9544629 0.9544629 1.0639124 1.0639124 1.0932712 1.0932712 1.1490866 1.1490866 1.4016983 1.4016983 1.4957801 1.4957801 1.5590143 1.5590143 1.6481866 1.6481866 1.6943110 1.6943110 1.8072989 1.8072989 1.8995630 1.8995630 1.9573529 1.9573529 1.9891750 1.9891750 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.04167 0.50000 0.48889 552 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142240 -6.5142240 -6.5142130 -6.5142130 -6.5119912 -6.5119912 -6.5116560 -6.5116560 -6.5045678 -6.5045678 -6.5044904 -6.5044904 -5.7618473 -5.7618473 -3.3049113 -3.3049113 -3.2771181 -3.2771181 -3.2564080 -3.2564080 -1.5118481 -1.5118481 -1.5107348 -1.5107348 -1.5075883 -1.5075883 -1.5051910 -1.5051910 -1.5044414 -1.5044414 -1.5019422 -1.5019422 -1.5010668 -1.5010668 -1.4993144 -1.4993144 -1.4985903 -1.4985903 -1.4966391 -1.4966391 -0.0658401 -0.0658401 0.0316929 0.0316929 0.2153259 0.2153259 0.3633133 0.3633133 0.4063942 0.4063942 0.4347776 0.4347776 0.4631828 0.4631828 0.4942333 0.4942333 0.5573474 0.5573474 0.6456519 0.6456519 0.6619609 0.6619609 0.7386610 0.7386610 0.9210765 0.9210765 0.9521568 0.9521568 1.0626160 1.0626160 1.1015113 1.1015113 1.1326259 1.1326259 1.4051601 1.4051601 1.4981798 1.4981798 1.5542403 1.5542403 1.6464655 1.6464655 1.6955831 1.6955831 1.8038689 1.8038689 1.9056413 1.9056413 1.9558847 1.9558847 1.9883338 1.9883338 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 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 = 0.3 K= 0.08333 0.00000 0.00000 553 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140942 -6.5140520 -6.5140493 -6.5119958 -6.5119860 -6.5116738 -6.5116729 -6.5045886 -6.5045867 -6.5045679 -6.5044642 -5.7619188 -5.7619134 -3.3037023 -3.3036924 -3.2772334 -3.2772299 -3.2565121 -3.2565117 -1.5164470 -1.5157617 -1.5102899 -1.5101025 -1.5091222 -1.5076743 -1.5056413 -1.5047054 -1.5035389 -1.5030206 -1.5029711 -1.5020828 -1.5020787 -1.5020601 -1.5011657 -1.5010047 -1.4997436 -1.4983583 -1.4975984 -1.4964906 -0.3214321 -0.1289355 -0.1020188 -0.0739549 0.1807386 0.2438348 0.3134837 0.3961967 0.4257193 0.4573391 0.4962082 0.4964223 0.5140119 0.5171090 0.5262677 0.5422737 0.5556295 0.5601083 0.6992382 0.7538555 0.8761986 0.8997289 0.9152553 0.9532526 1.0234749 1.0272529 1.0401810 1.1284088 1.1603552 1.2800711 1.2872455 1.2980733 1.3415174 1.3446420 1.3620738 1.3724951 1.3973590 1.4309309 1.4691647 1.4897618 1.5146645 1.5302201 1.5390071 1.6057041 1.6087186 1.6340930 1.6371573 1.6462320 1.7010159 1.9353025 1.9645885 1.9786324 1.9800442 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 93 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.02222 554 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140979 -6.5140544 -6.5140536 -6.5119966 -6.5119887 -6.5116756 -6.5116737 -6.5045892 -6.5045865 -6.5045692 -6.5044649 -5.7619185 -5.7619131 -3.3037083 -3.3036986 -3.2772331 -3.2772295 -3.2565116 -3.2565114 -1.5164116 -1.5157684 -1.5102598 -1.5100681 -1.5091507 -1.5077389 -1.5057228 -1.5047534 -1.5035296 -1.5030569 -1.5029835 -1.5021054 -1.5020877 -1.5020742 -1.5011839 -1.5010607 -1.4997408 -1.4983804 -1.4976054 -1.4964914 -0.3208998 -0.1284907 -0.1015546 -0.0735033 0.1812982 0.2442953 0.3137737 0.3963615 0.4259891 0.4575073 0.4962941 0.4963213 0.5138744 0.5168901 0.5262693 0.5417760 0.5554743 0.5600764 0.6991278 0.7496245 0.8760344 0.9000001 0.9136784 0.9502807 1.0150875 1.0298365 1.0324859 1.1345699 1.1608198 1.2865727 1.2868657 1.3033037 1.3360517 1.3446962 1.3627859 1.3729488 1.3971699 1.4314638 1.4607056 1.4923875 1.4965788 1.5425472 1.5452971 1.6044142 1.6045926 1.6274578 1.6380022 1.6701000 1.7121552 1.9122761 1.9657427 1.9816855 1.9839613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.04444 555 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5140977 -6.5140561 -6.5140527 -6.5119956 -6.5119880 -6.5116750 -6.5116733 -6.5045884 -6.5045853 -6.5045687 -6.5044652 -5.7619175 -5.7619121 -3.3037257 -3.3037160 -3.2772314 -3.2772277 -3.2565101 -3.2565099 -1.5163077 -1.5156494 -1.5101343 -1.5099011 -1.5091648 -1.5077636 -1.5057452 -1.5047848 -1.5034899 -1.5030433 -1.5029429 -1.5021612 -1.5021068 -1.5020685 -1.5012216 -1.5011020 -1.4997272 -1.4983710 -1.4975942 -1.4964870 -0.3193032 -0.1271588 -0.1001622 -0.0721487 0.1829754 0.2456750 0.3146356 0.3968476 0.4267915 0.4580135 0.4960010 0.4965678 0.5134904 0.5162431 0.5262745 0.5401218 0.5550542 0.5599595 0.6986757 0.7380919 0.8753369 0.8996396 0.9086819 0.9436142 0.9973840 1.0122336 1.0323732 1.1520238 1.1603909 1.2829000 1.3031705 1.3175342 1.3224580 1.3453583 1.3650953 1.3734663 1.3963209 1.4343242 1.4497219 1.4634514 1.5082167 1.5383053 1.5473890 1.6042334 1.6104518 1.6366957 1.6518620 1.7037934 1.7346708 1.8807546 1.9436693 1.9767623 1.9941636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.06667 556 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141186 -6.5141010 -6.5140601 -6.5140595 -6.5119958 -6.5119867 -6.5116758 -6.5116753 -6.5045863 -6.5045855 -6.5045651 -6.5044660 -5.7619157 -5.7619105 -3.3037535 -3.3037455 -3.2772283 -3.2772252 -3.2565076 -3.2565069 -1.5161827 -1.5154990 -1.5099075 -1.5097527 -1.5092815 -1.5078251 -1.5058419 -1.5048382 -1.5034222 -1.5030147 -1.5029542 -1.5022424 -1.5020965 -1.5020656 -1.5013320 -1.5011401 -1.4997005 -1.4983503 -1.4975685 -1.4964802 -0.3166438 -0.1249479 -0.0978451 -0.0698955 0.1857645 0.2479657 0.3160405 0.3976321 0.4281016 0.4588539 0.4954026 0.4970143 0.5128616 0.5152025 0.5262671 0.5368097 0.5544910 0.5596862 0.6971605 0.7225070 0.8733564 0.8893084 0.9067656 0.9378999 0.9746373 0.9845200 1.0353153 1.1560881 1.1784053 1.2718672 1.3106003 1.3218742 1.3255800 1.3496101 1.3694749 1.3743966 1.3932217 1.4400654 1.4411272 1.4514707 1.5070048 1.5176186 1.5519605 1.6051015 1.6327897 1.6597549 1.6789335 1.7380051 1.7545339 1.8548880 1.9199706 1.9646640 1.9820456 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)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.08889 557 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141221 -6.5141048 -6.5140619 -6.5140609 -6.5119938 -6.5119852 -6.5116761 -6.5116743 -6.5045844 -6.5045843 -6.5045616 -6.5044651 -5.7619134 -5.7619082 -3.3037931 -3.3037844 -3.2772243 -3.2772214 -3.2565041 -3.2565033 -1.5159536 -1.5152739 -1.5096067 -1.5094613 -1.5093217 -1.5079019 -1.5059054 -1.5049515 -1.5033338 -1.5029823 -1.5028643 -1.5023105 -1.5021997 -1.5020580 -1.5014155 -1.5011928 -1.4996696 -1.4983407 -1.4975497 -1.4964184 -0.3129244 -0.1218718 -0.0946081 -0.0667517 0.1896566 0.2511535 0.3179411 0.3986753 0.4298727 0.4600281 0.4943905 0.4976377 0.5119675 0.5138064 0.5262315 0.5311427 0.5539350 0.5591075 0.6910497 0.7094196 0.8680246 0.8683952 0.9092188 0.9344161 0.9515052 0.9535829 1.0390155 1.1458456 1.2110306 1.2560781 1.2967292 1.3180221 1.3304442 1.3623508 1.3743338 1.3798712 1.3851413 1.4388831 1.4433387 1.4711372 1.4933308 1.5002642 1.5649693 1.6056151 1.6616142 1.6920267 1.7067895 1.7619305 1.7685890 1.8429590 1.9017493 1.9447787 1.9669769 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.11111 558 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141285 -6.5141105 -6.5140702 -6.5140685 -6.5119935 -6.5119833 -6.5116734 -6.5116715 -6.5045817 -6.5045799 -6.5045568 -6.5044660 -5.7619106 -5.7619054 -3.3038428 -3.3038350 -3.2772194 -3.2772155 -3.2564996 -3.2564981 -1.5156871 -1.5150211 -1.5095081 -1.5092227 -1.5090927 -1.5080375 -1.5060104 -1.5050597 -1.5032259 -1.5029058 -1.5027490 -1.5024441 -1.5023030 -1.5020428 -1.5015234 -1.5012807 -1.4996142 -1.4982614 -1.4975189 -1.4963658 -0.3081483 -0.1179516 -0.0904593 -0.0627275 0.1946368 0.2552201 0.3202658 0.3999231 0.4320450 0.4615393 0.4928321 0.4983820 0.5101850 0.5121313 0.5228124 0.5261300 0.5534924 0.5580380 0.6770576 0.7048949 0.8419680 0.8575704 0.9100527 0.9210074 0.9329036 0.9353099 1.0435186 1.1288367 1.2409286 1.2465436 1.2733599 1.3164594 1.3218828 1.3613474 1.3713669 1.3806140 1.3910259 1.4481597 1.4600644 1.4735382 1.4932739 1.5122456 1.5785792 1.6055413 1.6961129 1.7127984 1.7234022 1.7711917 1.7906856 1.8419276 1.8983911 1.9196095 1.9596770 1.9820741 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 95 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.13333 559 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141343 -6.5141228 -6.5140805 -6.5140782 -6.5119934 -6.5119839 -6.5116725 -6.5116709 -6.5045796 -6.5045788 -6.5045552 -6.5044674 -5.7619072 -5.7619022 -3.3039019 -3.3038940 -3.2772140 -3.2772099 -3.2564946 -3.2564933 -1.5153680 -1.5147608 -1.5096753 -1.5087936 -1.5087056 -1.5082535 -1.5061478 -1.5052039 -1.5031208 -1.5028447 -1.5026637 -1.5025630 -1.5024710 -1.5020386 -1.5016496 -1.5014361 -1.4995730 -1.4982401 -1.4974885 -1.4963627 -0.3023213 -0.1132171 -0.0854101 -0.0578414 0.2006869 0.2601292 0.3229200 0.4013005 0.4345345 0.4633784 0.4905682 0.4991590 0.5030113 0.5102732 0.5156299 0.5259171 0.5531784 0.5561797 0.6623767 0.7039061 0.8140497 0.8391444 0.8831596 0.9193169 0.9217958 0.9337964 1.0487692 1.1060423 1.2264102 1.2489640 1.2736990 1.3099814 1.3179640 1.3518971 1.3611640 1.3832065 1.3987375 1.4523139 1.4571708 1.4982672 1.5199657 1.5401394 1.5944597 1.6045110 1.6918674 1.7348124 1.7378876 1.7894368 1.8127919 1.8431299 1.8880592 1.9187743 1.9528198 1.9664864 1.9991787 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.15556 560 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141361 -6.5141304 -6.5140875 -6.5140853 -6.5119923 -6.5119854 -6.5116716 -6.5116709 -6.5045774 -6.5045745 -6.5045514 -6.5044657 -5.7619033 -5.7618985 -3.3039678 -3.3039610 -3.2772070 -3.2772036 -3.2564888 -3.2564869 -1.5149511 -1.5144165 -1.5098284 -1.5085159 -1.5082226 -1.5081843 -1.5062870 -1.5053754 -1.5030474 -1.5027661 -1.5027500 -1.5026140 -1.5025209 -1.5020495 -1.5017515 -1.5016178 -1.4995472 -1.4982296 -1.4973687 -1.4963376 -0.2954500 -0.1077088 -0.0794745 -0.0521140 0.2077827 0.2658397 0.3257807 0.4027094 0.4372414 0.4655588 0.4857663 0.4880288 0.4997620 0.5084401 0.5136086 0.5255525 0.5529666 0.5531521 0.6508146 0.7038009 0.7861057 0.8154433 0.8502775 0.9165806 0.9231869 0.9332587 1.0546579 1.0796978 1.2071429 1.2310612 1.2635034 1.3140586 1.3190281 1.3407026 1.3639274 1.3891211 1.4050883 1.4506024 1.4559484 1.5394914 1.5550390 1.5651169 1.6013760 1.6181583 1.6646149 1.7298708 1.7758232 1.7870197 1.8462522 1.8569408 1.8604662 1.9324853 1.9451403 1.9618041 1.9795851 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 95 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.17778 561 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141450 -6.5141429 -6.5141003 -6.5140991 -6.5119912 -6.5119851 -6.5116710 -6.5116699 -6.5045746 -6.5045721 -6.5045486 -6.5044659 -5.7618991 -5.7618944 -3.3040416 -3.3040338 -3.2771996 -3.2771968 -3.2564825 -3.2564805 -1.5145721 -1.5141087 -1.5100063 -1.5087519 -1.5077886 -1.5076603 -1.5064681 -1.5055592 -1.5029975 -1.5028841 -1.5028712 -1.5025546 -1.5024696 -1.5020457 -1.5018169 -1.5017878 -1.4994948 -1.4982092 -1.4973272 -1.4963001 -0.2875439 -0.1014820 -0.0726736 -0.0455741 0.2158934 0.2722811 0.3287008 0.4039882 0.4400380 0.4642962 0.4680887 0.4837098 0.4997387 0.5070054 0.5129977 0.5249119 0.5484901 0.5528116 0.6429334 0.7040590 0.7595367 0.7900517 0.8182116 0.9140823 0.9247661 0.9342825 1.0520281 1.0610347 1.1837293 1.2184902 1.2403169 1.2974132 1.3147909 1.3365276 1.3889686 1.4058026 1.4120419 1.4492157 1.4599972 1.5784044 1.5822334 1.5930253 1.5954621 1.6406082 1.6489371 1.7178881 1.7689120 1.8089709 1.8355506 1.8646609 1.8921381 1.9249673 1.9418862 1.9458008 1.9920952 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.20000 562 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141512 -6.5141345 -6.5141070 -6.5141054 -6.5119902 -6.5119821 -6.5116698 -6.5116678 -6.5045689 -6.5045683 -6.5045461 -6.5044693 -5.7618945 -5.7618901 -3.3041185 -3.3041120 -3.2771927 -3.2771893 -3.2564756 -3.2564738 -1.5140013 -1.5137182 -1.5101792 -1.5089210 -1.5071580 -1.5070522 -1.5066116 -1.5056860 -1.5030646 -1.5030616 -1.5028837 -1.5024243 -1.5023488 -1.5020138 -1.5019370 -1.5017724 -1.4994590 -1.4981834 -1.4972797 -1.4962670 -0.2786146 -0.0946106 -0.0650332 -0.0382619 0.2249790 0.2793408 0.3314998 0.4047671 0.4399210 0.4427649 0.4709671 0.4788098 0.4985817 0.5063186 0.5125884 0.5237919 0.5417915 0.5526763 0.6382038 0.7045513 0.7355485 0.7654204 0.7878922 0.9120959 0.9216750 0.9374826 1.0249092 1.0677197 1.1610696 1.2060606 1.2165366 1.2735644 1.3074927 1.3398269 1.3992289 1.4200700 1.4423314 1.4562265 1.4644869 1.5738929 1.5890530 1.6190759 1.6228925 1.6306667 1.6755853 1.7255817 1.7495755 1.7903131 1.8489228 1.8657076 1.9147706 1.9197395 1.9370805 1.9418396 1.9965264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 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)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.22222 563 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141586 -6.5141374 -6.5141172 -6.5141141 -6.5119893 -6.5119814 -6.5116684 -6.5116661 -6.5045651 -6.5045646 -6.5045431 -6.5044711 -5.7618897 -5.7618856 -3.3042000 -3.3041940 -3.2771848 -3.2771815 -3.2564683 -3.2564670 -1.5135437 -1.5133353 -1.5103499 -1.5091453 -1.5068044 -1.5064849 -1.5064147 -1.5058410 -1.5032425 -1.5032239 -1.5028412 -1.5025094 -1.5022711 -1.5019693 -1.5019660 -1.5016387 -1.4993959 -1.4981690 -1.4972246 -1.4962627 -0.2686781 -0.0871972 -0.0565884 -0.0302280 0.2349871 0.2868039 0.3339645 0.4025140 0.4169682 0.4451662 0.4729187 0.4741729 0.4963592 0.5059503 0.5120029 0.5215110 0.5333182 0.5525364 0.6358404 0.7052329 0.7150876 0.7430753 0.7600442 0.9092215 0.9142037 0.9404533 1.0001270 1.0744982 1.1413154 1.1926062 1.1932489 1.2507268 1.3028300 1.3457139 1.4070334 1.4291523 1.4509190 1.4692304 1.4971414 1.5482624 1.5952966 1.6169552 1.6232415 1.6554156 1.7046121 1.7417420 1.7573339 1.7666623 1.8246404 1.8896339 1.8916557 1.9114713 1.9324959 1.9803124 1.9936896 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 94 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.24444 564 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141693 -6.5141540 -6.5141317 -6.5141188 -6.5119882 -6.5119814 -6.5116685 -6.5116650 -6.5045642 -6.5045622 -6.5045398 -6.5044733 -5.7618849 -5.7618810 -3.3042847 -3.3042787 -3.2771768 -3.2771738 -3.2564610 -3.2564602 -1.5131950 -1.5129740 -1.5105154 -1.5094173 -1.5069773 -1.5061074 -1.5058975 -1.5056866 -1.5034337 -1.5034085 -1.5028114 -1.5027727 -1.5024258 -1.5020244 -1.5017757 -1.5014393 -1.4993282 -1.4981797 -1.4971656 -1.4962617 -0.2577544 -0.0793801 -0.0473840 -0.0215420 0.2458455 0.2941820 0.3358574 0.3843498 0.4096239 0.4467885 0.4660559 0.4776309 0.4933434 0.5046473 0.5109965 0.5156536 0.5261416 0.5523633 0.6351518 0.6986316 0.7060524 0.7241250 0.7354795 0.9019679 0.9044824 0.9409686 0.9796238 1.0811340 1.1255182 1.1698252 1.1792705 1.2325327 1.3017350 1.3526344 1.4139246 1.4392122 1.4552313 1.4737359 1.5151539 1.5480359 1.5904461 1.6136950 1.6186773 1.6583478 1.7111071 1.7611088 1.7717346 1.7953448 1.7989427 1.8686247 1.8754400 1.9121732 1.9369652 1.9783145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.26667 565 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141764 -6.5141590 -6.5141419 -6.5141297 -6.5119848 -6.5119791 -6.5116660 -6.5116600 -6.5045594 -6.5045582 -6.5045343 -6.5044751 -5.7618800 -5.7618763 -3.3043698 -3.3043631 -3.2771680 -3.2771659 -3.2564535 -3.2564526 -1.5127962 -1.5126182 -1.5106264 -1.5096200 -1.5071287 -1.5062514 -1.5052744 -1.5050748 -1.5036054 -1.5035462 -1.5029010 -1.5028335 -1.5025240 -1.5019938 -1.5015117 -1.5011812 -1.4992394 -1.4981677 -1.4971375 -1.4962412 -0.2458690 -0.0713475 -0.0374816 -0.0122949 0.2574463 0.3000783 0.3369248 0.3618357 0.4081484 0.4466285 0.4584917 0.4811240 0.4890565 0.4988407 0.5090416 0.5094370 0.5223171 0.5521407 0.6356175 0.6859337 0.7059314 0.7104346 0.7151735 0.8850016 0.8972446 0.9366335 0.9650939 1.0871838 1.1142223 1.1459369 1.1679388 1.2211165 1.3036024 1.3600012 1.4183480 1.4501053 1.4596726 1.4771851 1.4900966 1.5743183 1.5785114 1.6228511 1.6236358 1.6451131 1.6873969 1.7737075 1.7947320 1.8101374 1.8129006 1.8500403 1.8792492 1.8905928 1.9490973 1.9593989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.28889 566 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141884 -6.5141663 -6.5141541 -6.5141498 -6.5119863 -6.5119810 -6.5116641 -6.5116588 -6.5045581 -6.5045554 -6.5045311 -6.5044779 -5.7618751 -5.7618718 -3.3044526 -3.3044472 -3.2771600 -3.2771581 -3.2564456 -3.2564454 -1.5124509 -1.5123337 -1.5107906 -1.5099033 -1.5072791 -1.5064528 -1.5046975 -1.5045781 -1.5037715 -1.5037231 -1.5030712 -1.5030439 -1.5025369 -1.5019873 -1.5012487 -1.5009396 -1.4991643 -1.4981505 -1.4970935 -1.4963064 -0.2330558 -0.0633609 -0.0269613 -0.0026065 0.2695536 0.3001779 0.3369072 0.3462760 0.4055868 0.4423039 0.4509657 0.4810560 0.4844200 0.4913534 0.5066350 0.5073007 0.5191161 0.5518354 0.6368577 0.6760005 0.6977371 0.7002119 0.7095657 0.8646992 0.8872667 0.9267405 0.9555333 1.0901890 1.1074914 1.1244143 1.1603435 1.2167202 1.3076497 1.3672529 1.4161306 1.4610162 1.4613163 1.4723070 1.4784207 1.5586618 1.5797562 1.6269251 1.6285988 1.6619657 1.6627123 1.7507119 1.7979839 1.8080044 1.8480052 1.8536815 1.8775307 1.9042234 1.9431197 1.9592843 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 94 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 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.31111 567 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141899 -6.5141719 -6.5141692 -6.5141629 -6.5119858 -6.5119816 -6.5116639 -6.5116614 -6.5045584 -6.5045519 -6.5045314 -6.5044817 -5.7618704 -5.7618673 -3.3045341 -3.3045277 -3.2771526 -3.2771512 -3.2564394 -3.2564390 -1.5121513 -1.5121119 -1.5108356 -1.5101430 -1.5074021 -1.5066535 -1.5042398 -1.5042057 -1.5039082 -1.5037439 -1.5033820 -1.5030979 -1.5025056 -1.5019898 -1.5009760 -1.5007056 -1.4991481 -1.4981355 -1.4970428 -1.4963177 -0.2193564 -0.0557777 -0.0159278 0.0073664 0.2802906 0.2908787 0.3355621 0.3441007 0.4004325 0.4305279 0.4447275 0.4735685 0.4849673 0.4876100 0.5047071 0.5060553 0.5155923 0.5514319 0.6386052 0.6678423 0.6911470 0.6915687 0.7114556 0.8430302 0.8747255 0.9139932 0.9467006 1.0795832 1.1050515 1.1169423 1.1575619 1.2182773 1.3132337 1.3735241 1.4020955 1.4509881 1.4688663 1.4755861 1.4797764 1.5488585 1.5722093 1.6127765 1.6178459 1.6523232 1.6970548 1.7393931 1.7770537 1.7947251 1.8376982 1.8763821 1.8902092 1.9314480 1.9426204 1.9889985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.33333 568 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141925 -6.5141789 -6.5141767 -6.5141689 -6.5119829 -6.5119805 -6.5116621 -6.5116591 -6.5045530 -6.5045484 -6.5045274 -6.5044836 -5.7618660 -5.7618632 -3.3046105 -3.3046035 -3.2771450 -3.2771439 -3.2564331 -3.2564318 -1.5119610 -1.5118728 -1.5107943 -1.5103115 -1.5075166 -1.5068277 -1.5041766 -1.5041484 -1.5038007 -1.5036125 -1.5032676 -1.5030303 -1.5024085 -1.5019759 -1.5006847 -1.5004206 -1.4990553 -1.4981522 -1.4969716 -1.4963220 -0.2048280 -0.0490812 -0.0045213 0.0174219 0.2699104 0.2971110 0.3326873 0.3504983 0.3922519 0.4120884 0.4408226 0.4688366 0.4815478 0.4862218 0.5018554 0.5076585 0.5117728 0.5509196 0.6406423 0.6614765 0.6871026 0.6891428 0.7140971 0.8215740 0.8601410 0.9006069 0.9360979 1.0567268 1.1064992 1.1232148 1.1597846 1.2244074 1.3196903 1.3773620 1.3794201 1.4408595 1.4651331 1.4843899 1.4898094 1.5455192 1.5653839 1.5962824 1.5973111 1.6569351 1.6909855 1.7547186 1.7640819 1.7812117 1.8213653 1.8726972 1.8900292 1.9691837 1.9734392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2737.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.35556 569 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141961 -6.5141815 -6.5141790 -6.5141729 -6.5119823 -6.5119770 -6.5116565 -6.5116558 -6.5045493 -6.5045419 -6.5045202 -6.5044861 -5.7618615 -5.7618594 -3.3046783 -3.3046743 -3.2771378 -3.2771366 -3.2564270 -3.2564256 -1.5119023 -1.5116767 -1.5107075 -1.5104185 -1.5076210 -1.5069252 -1.5042757 -1.5042337 -1.5038014 -1.5036990 -1.5026640 -1.5026126 -1.5023135 -1.5019456 -1.5003792 -1.5001093 -1.4989067 -1.4981547 -1.4969137 -1.4963050 -0.1895440 -0.0438969 0.0070718 0.0273088 0.2535331 0.3095411 0.3281580 0.3593158 0.3826592 0.3906064 0.4392192 0.4640034 0.4779708 0.4837925 0.4989500 0.5065920 0.5122835 0.5502722 0.6428049 0.6572652 0.6865457 0.6898043 0.7175940 0.8013908 0.8442167 0.8875460 0.9236323 1.0316605 1.1113844 1.1338822 1.1664467 1.2338176 1.3259718 1.3540054 1.3770025 1.4281229 1.4608213 1.4950872 1.5011413 1.5442670 1.5602396 1.5779900 1.5835731 1.6644395 1.6709642 1.7324990 1.7556813 1.7905597 1.8226429 1.8604547 1.8895721 1.9782269 1.9957710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1126.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.37778 570 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142041 -6.5141909 -6.5141892 -6.5141815 -6.5119859 -6.5119798 -6.5116585 -6.5116550 -6.5045470 -6.5045420 -6.5045213 -6.5044932 -5.7618579 -5.7618560 -3.3047425 -3.3047380 -3.2771320 -3.2771316 -3.2564231 -3.2564204 -1.5119549 -1.5116081 -1.5106505 -1.5105264 -1.5077224 -1.5070817 -1.5043962 -1.5043725 -1.5039499 -1.5039167 -1.5022922 -1.5022772 -1.5022202 -1.5018939 -1.5001604 -1.4999199 -1.4988577 -1.4981898 -1.4969561 -1.4964359 -0.1736016 -0.0409659 0.0185979 0.0367235 0.2399557 0.3206499 0.3218961 0.3642570 0.3685089 0.3786699 0.4392653 0.4573700 0.4751684 0.4806398 0.4961628 0.5018632 0.5171406 0.5494625 0.6449561 0.6549742 0.6883326 0.6926699 0.7221167 0.7831561 0.8277575 0.8751055 0.9104712 1.0068975 1.1192439 1.1468181 1.1766931 1.2453766 1.3283117 1.3296531 1.3730848 1.4121576 1.4617701 1.5057893 1.5069156 1.5412605 1.5507090 1.5730277 1.5775293 1.6498638 1.6716352 1.7108076 1.7365840 1.7770845 1.8399333 1.8473194 1.9063223 1.9629306 1.9901512 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 93 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 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.40000 571 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142118 -6.5142012 -6.5142010 -6.5141886 -6.5119865 -6.5119863 -6.5116599 -6.5116580 -6.5045455 -6.5045445 -6.5045252 -6.5044975 -5.7618546 -5.7618532 -3.3047973 -3.3047937 -3.2771281 -3.2771268 -3.2564186 -3.2564172 -1.5120087 -1.5116395 -1.5105532 -1.5105439 -1.5078235 -1.5072752 -1.5045581 -1.5045502 -1.5041522 -1.5041338 -1.5023337 -1.5021429 -1.5018625 -1.5017062 -1.4999169 -1.4997571 -1.4988036 -1.4982657 -1.4969120 -1.4964688 -0.1571292 -0.0410291 0.0297326 0.0453162 0.2307721 0.3137676 0.3264111 0.3474510 0.3628263 0.3870815 0.4404234 0.4494429 0.4723776 0.4770002 0.4936181 0.4969468 0.5223950 0.5484587 0.6470111 0.6540514 0.6918715 0.6968994 0.7277197 0.7672799 0.8116933 0.8628725 0.8985886 0.9832285 1.1296699 1.1614471 1.1896611 1.2578080 1.3034233 1.3260542 1.3711978 1.3944495 1.4682736 1.4946917 1.5193779 1.5347364 1.5478881 1.5783708 1.5805251 1.6294273 1.6769210 1.6905587 1.7165997 1.7597191 1.8362621 1.8463914 1.9183949 1.9727532 1.9736372 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.42222 572 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142194 -6.5142077 -6.5142076 -6.5141930 -6.5119872 -6.5119863 -6.5116600 -6.5116585 -6.5045459 -6.5045437 -6.5045224 -6.5045020 -5.7618519 -5.7618508 -3.3048424 -3.3048396 -3.2771239 -3.2771229 -3.2564149 -3.2564144 -1.5120530 -1.5117169 -1.5104811 -1.5104444 -1.5078771 -1.5073989 -1.5046909 -1.5046424 -1.5043252 -1.5042724 -1.5022957 -1.5021236 -1.5015363 -1.5014487 -1.4997236 -1.4995963 -1.4987511 -1.4983078 -1.4968568 -1.4965110 -0.1402994 -0.0446181 0.0400573 0.0526868 0.2267397 0.3031265 0.3232985 0.3294026 0.3682792 0.3986883 0.4409765 0.4424139 0.4686182 0.4726926 0.4914024 0.4925585 0.5274569 0.5472487 0.6488826 0.6538754 0.6968739 0.7018173 0.7338299 0.7538931 0.7973910 0.8498392 0.8903781 0.9611278 1.1423218 1.1774901 1.2045364 1.2672037 1.2821556 1.3136898 1.3744421 1.3771438 1.4759432 1.4798300 1.5167797 1.5318520 1.5617651 1.5868043 1.5870102 1.6110680 1.6683141 1.6833731 1.6963595 1.7419445 1.8290739 1.8506118 1.9071067 1.9554588 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) : 0.0 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 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 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.44444 573 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142247 -6.5142158 -6.5142157 -6.5142054 -6.5119858 -6.5119853 -6.5116615 -6.5116611 -6.5045494 -6.5045427 -6.5045198 -6.5045088 -5.7618499 -5.7618491 -3.3048769 -3.3048751 -3.2771200 -3.2771199 -3.2564126 -3.2564116 -1.5120745 -1.5118119 -1.5104332 -1.5103861 -1.5079141 -1.5075904 -1.5047727 -1.5047271 -1.5044661 -1.5044350 -1.5022742 -1.5021278 -1.5013175 -1.5012642 -1.4995860 -1.4994723 -1.4986948 -1.4983761 -1.4968089 -1.4965985 -0.1233455 -0.0518433 0.0490623 0.0583782 0.2279883 0.2891372 0.3161301 0.3165625 0.3788679 0.4108624 0.4321970 0.4451137 0.4631741 0.4675688 0.4894237 0.4895783 0.5320176 0.5457937 0.6505113 0.6539266 0.7032485 0.7070529 0.7382976 0.7428482 0.7874949 0.8354947 0.8874325 0.9409991 1.1569324 1.1946351 1.2204228 1.2529315 1.2826336 1.2968030 1.3634290 1.3786464 1.4615365 1.4918859 1.4988021 1.5425352 1.5774828 1.5876893 1.5960890 1.6025112 1.6506269 1.6761481 1.6847633 1.7248583 1.8268362 1.8545365 1.8940279 1.9375936 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)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.46667 574 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142222 -6.5142190 -6.5142145 -6.5119870 -6.5119859 -6.5116631 -6.5116615 -6.5045480 -6.5045441 -6.5045181 -6.5045120 -5.7618484 -5.7618479 -3.3049004 -3.3048995 -3.2771179 -3.2771178 -3.2564107 -3.2564100 -1.5120750 -1.5119583 -1.5103910 -1.5103452 -1.5079533 -1.5077145 -1.5048134 -1.5047501 -1.5045891 -1.5045670 -1.5022543 -1.5021519 -1.5011618 -1.5011183 -1.4994901 -1.4994239 -1.4986293 -1.4984243 -1.4967659 -1.4966356 -0.1065837 -0.0623482 0.0561819 0.0618990 0.2341004 0.2731716 0.3089804 0.3096810 0.3906889 0.4229770 0.4230277 0.4484923 0.4554823 0.4622284 0.4877039 0.4881989 0.5359351 0.5440212 0.6518505 0.6538785 0.7108734 0.7124972 0.7338744 0.7372242 0.7861464 0.8204946 0.8898654 0.9232696 1.1732979 1.2123899 1.2315796 1.2355619 1.2795010 1.2839912 1.3579961 1.3784629 1.4539865 1.4818721 1.5063190 1.5456202 1.5826023 1.5915158 1.6049972 1.6084797 1.6349835 1.6563998 1.6860303 1.7094739 1.8297001 1.8539113 1.8884449 1.9208502 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.00000 0.48889 575 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142297 -6.5142294 -6.5142216 -6.5142170 -6.5119871 -6.5119860 -6.5116647 -6.5116618 -6.5045468 -6.5045463 -6.5045161 -6.5045145 -5.7618476 -5.7618475 -3.3049125 -3.3049120 -3.2771169 -3.2771168 -3.2564097 -3.2564095 -1.5120502 -1.5120362 -1.5103545 -1.5103391 -1.5079537 -1.5077979 -1.5048394 -1.5048381 -1.5046337 -1.5046330 -1.5022193 -1.5021867 -1.5010842 -1.5010595 -1.4994344 -1.4994133 -1.4985689 -1.4984875 -1.4967201 -1.4966841 -0.0904385 -0.0754647 0.0608854 0.0628138 0.2443115 0.2576964 0.3055661 0.3058989 0.4022599 0.4130549 0.4348105 0.4458046 0.4525291 0.4571554 0.4871080 0.4873385 0.5391923 0.5418535 0.6528677 0.6535455 0.7179920 0.7187389 0.7272780 0.7305903 0.7936519 0.8060266 0.8970984 0.9084471 1.1912497 1.2105794 1.2302533 1.2421927 1.2699399 1.2769750 1.3625634 1.3717303 1.4567092 1.4671702 1.5215493 1.5361663 1.5878111 1.5946976 1.6155749 1.6175872 1.6248612 1.6373899 1.6894175 1.6972233 1.8367607 1.8461460 1.8940454 1.9059221 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 92 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 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.00000 576 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140983 -6.5140562 -6.5140525 -6.5119967 -6.5119864 -6.5116787 -6.5116736 -6.5045886 -6.5045875 -6.5045648 -6.5044641 -5.7619189 -5.7619134 -3.3037023 -3.3036935 -3.2772331 -3.2772295 -3.2565122 -3.2565112 -1.5164525 -1.5158162 -1.5103587 -1.5100917 -1.5091360 -1.5077217 -1.5056708 -1.5047504 -1.5035387 -1.5031181 -1.5029612 -1.5021587 -1.5020923 -1.5020524 -1.5012178 -1.5010396 -1.4997378 -1.4983360 -1.4975574 -1.4964498 -0.3209211 -0.1340932 -0.0984313 -0.0729763 0.1813241 0.2430804 0.3159299 0.3878813 0.4337117 0.4576875 0.4959552 0.4968248 0.5138301 0.5170343 0.5261233 0.5422847 0.5554934 0.5601262 0.6997516 0.7545906 0.8623709 0.8979567 0.9213414 0.9510738 1.0242767 1.0348192 1.0404889 1.1284811 1.1596142 1.2697829 1.2890526 1.3027954 1.3391568 1.3459446 1.3627632 1.3660402 1.4115571 1.4337053 1.4696453 1.4884342 1.5143337 1.5308322 1.5407234 1.5963664 1.6166955 1.6289337 1.6382245 1.6577597 1.7023442 1.9261621 1.9362728 1.9727164 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.02222 577 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140998 -6.5140563 -6.5140543 -6.5119964 -6.5119877 -6.5116764 -6.5116741 -6.5045883 -6.5045865 -6.5045656 -6.5044640 -5.7619185 -5.7619131 -3.3037083 -3.3036991 -3.2772328 -3.2772289 -3.2565116 -3.2565107 -1.5164133 -1.5157924 -1.5102867 -1.5100584 -1.5091501 -1.5077503 -1.5057219 -1.5047722 -1.5035325 -1.5030957 -1.5029541 -1.5021479 -1.5020872 -1.5020607 -1.5012153 -1.5010684 -1.4997315 -1.4983495 -1.4975626 -1.4964491 -0.3203888 -0.1336396 -0.0979753 -0.0725256 0.1818824 0.2435436 0.3162213 0.3880987 0.4338971 0.4578502 0.4959697 0.4968248 0.5136861 0.5168202 0.5261329 0.5417956 0.5553413 0.5601001 0.6996442 0.7503543 0.8623247 0.8981312 0.9191910 0.9486516 1.0168237 1.0327579 1.0365447 1.1345975 1.1601290 1.2736487 1.2920340 1.3073616 1.3355981 1.3436551 1.3633573 1.3664867 1.4114833 1.4337992 1.4607382 1.4930460 1.4990468 1.5390549 1.5454944 1.5961236 1.6125362 1.6340306 1.6378537 1.6710034 1.7143747 1.9008560 1.9545408 1.9695747 1.9959486 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)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.04444 578 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5140951 -6.5140557 -6.5140521 -6.5119949 -6.5119866 -6.5116750 -6.5116734 -6.5045860 -6.5045853 -6.5045638 -6.5044634 -5.7619174 -5.7619121 -3.3037249 -3.3037159 -3.2772309 -3.2772271 -3.2565099 -3.2565089 -1.5163071 -1.5156308 -1.5101166 -1.5098859 -1.5091530 -1.5077672 -1.5057378 -1.5047760 -1.5034839 -1.5030608 -1.5029231 -1.5021421 -1.5020649 -1.5020611 -1.5012445 -1.5010907 -1.4997110 -1.4983371 -1.4975440 -1.4964443 -0.3187925 -0.1322812 -0.0966074 -0.0711740 0.1835549 0.2449309 0.3170854 0.3887424 0.4344461 0.4583353 0.4959115 0.4969189 0.5132849 0.5161841 0.5261601 0.5401665 0.5549282 0.5600065 0.6991890 0.7388088 0.8620533 0.8975344 0.9122385 0.9437425 0.9991796 1.0125985 1.0390021 1.1515464 1.1602518 1.2769119 1.3027964 1.3191155 1.3237518 1.3431351 1.3634881 1.3681159 1.4107572 1.4358952 1.4497929 1.4695899 1.5065877 1.5324880 1.5524642 1.5987264 1.6188562 1.6361204 1.6562106 1.7011053 1.7364146 1.8726895 1.9488019 1.9652984 1.9920164 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.06667 579 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141008 -6.5140591 -6.5140566 -6.5119946 -6.5119851 -6.5116748 -6.5116724 -6.5045845 -6.5045838 -6.5045618 -6.5044637 -5.7619157 -5.7619104 -3.3037534 -3.3037452 -3.2772278 -3.2772243 -3.2565073 -3.2565064 -1.5161620 -1.5154772 -1.5098914 -1.5097258 -1.5092582 -1.5078184 -1.5058232 -1.5048281 -1.5034198 -1.5030315 -1.5028750 -1.5022222 -1.5020916 -1.5020635 -1.5013214 -1.5011339 -1.4996902 -1.4983195 -1.4975270 -1.4964148 -0.3161336 -0.1300252 -0.0943321 -0.0689263 0.1863363 0.2472347 0.3184930 0.3897889 0.4353338 0.4591323 0.4955489 0.4972525 0.5126239 0.5151505 0.5261849 0.5369030 0.5543721 0.5597593 0.6976643 0.7232164 0.8610766 0.8876757 0.9072033 0.9395033 0.9765674 0.9849954 1.0419273 1.1551652 1.1788405 1.2697221 1.3067875 1.3230272 1.3255822 1.3475812 1.3628242 1.3729569 1.4075990 1.4418592 1.4447882 1.4549678 1.4986830 1.5269436 1.5512276 1.6055025 1.6366417 1.6551818 1.6833064 1.7351463 1.7531281 1.8528832 1.9264549 1.9547951 1.9807144 1.9992676 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.08889 580 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141211 -6.5141044 -6.5140631 -6.5140605 -6.5119936 -6.5119845 -6.5116743 -6.5116705 -6.5045826 -6.5045809 -6.5045595 -6.5044646 -5.7619134 -5.7619082 -3.3037931 -3.3037846 -3.2772240 -3.2772205 -3.2565039 -3.2565023 -1.5159316 -1.5152557 -1.5095934 -1.5094491 -1.5093174 -1.5079234 -1.5058907 -1.5049281 -1.5033233 -1.5029896 -1.5027967 -1.5023151 -1.5021788 -1.5020519 -1.5014050 -1.5011961 -1.4996461 -1.4983078 -1.4974986 -1.4964084 -0.3124148 -0.1268843 -0.0911551 -0.0657907 0.1902163 0.2504416 0.3203929 0.3911995 0.4365196 0.4602221 0.4947570 0.4978123 0.5116417 0.5138192 0.5261805 0.5313250 0.5538247 0.5592291 0.6915188 0.7101311 0.8582399 0.8657537 0.9085693 0.9333954 0.9537151 0.9561450 1.0455140 1.1453834 1.2110771 1.2554601 1.2973479 1.3085771 1.3359432 1.3571345 1.3664414 1.3792602 1.4011213 1.4410456 1.4476104 1.4703730 1.4888080 1.5120372 1.5616434 1.6095210 1.6630200 1.6872378 1.7053882 1.7593414 1.7687735 1.8459640 1.9082311 1.9342753 1.9693577 1.9866572 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.11111 581 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141280 -6.5141108 -6.5140708 -6.5140682 -6.5119933 -6.5119835 -6.5116738 -6.5116698 -6.5045807 -6.5045788 -6.5045570 -6.5044651 -5.7619105 -5.7619055 -3.3038428 -3.3038352 -3.2772192 -3.2772158 -3.2564996 -3.2564981 -1.5156775 -1.5150063 -1.5095028 -1.5092305 -1.5090795 -1.5080506 -1.5059998 -1.5050643 -1.5032295 -1.5029408 -1.5027102 -1.5024303 -1.5023079 -1.5020470 -1.5015149 -1.5013003 -1.4996141 -1.4982895 -1.4974721 -1.4963767 -0.3076397 -0.1228778 -0.0870864 -0.0617788 0.1951812 0.2545316 0.3227117 0.3929193 0.4379527 0.4615752 0.4934448 0.4985187 0.5096560 0.5123130 0.5231342 0.5261315 0.5533850 0.5582256 0.6775025 0.7055827 0.8390258 0.8514134 0.9092296 0.9164644 0.9267885 0.9467819 1.0497831 1.1287736 1.2382488 1.2485665 1.2740873 1.3034405 1.3306669 1.3571468 1.3692309 1.3784766 1.4019690 1.4463878 1.4627177 1.4799401 1.4963260 1.5140037 1.5741482 1.6114319 1.6962118 1.7014174 1.7218936 1.7744504 1.7960196 1.8415708 1.9022088 1.9125679 1.9630371 1.9683696 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.13333 582 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141342 -6.5141195 -6.5140798 -6.5140772 -6.5119928 -6.5119845 -6.5116728 -6.5116714 -6.5045789 -6.5045768 -6.5045560 -6.5044665 -5.7619071 -5.7619022 -3.3039016 -3.3038940 -3.2772137 -3.2772104 -3.2564946 -3.2564929 -1.5153637 -1.5147381 -1.5096563 -1.5087993 -1.5086715 -1.5082595 -1.5061419 -1.5052104 -1.5031434 -1.5028816 -1.5026440 -1.5025587 -1.5024448 -1.5020470 -1.5016452 -1.5014401 -1.4995716 -1.4982681 -1.4974390 -1.4963708 -0.3018137 -0.1180327 -0.0821386 -0.0569073 0.2012113 0.2594758 0.3253481 0.3948722 0.4395687 0.4631377 0.4915041 0.4991719 0.5027118 0.5105138 0.5159624 0.5259502 0.5530633 0.5564761 0.6627644 0.7045945 0.8108588 0.8372681 0.8831973 0.9054307 0.9211975 0.9445010 1.0546252 1.1063433 1.2262927 1.2463394 1.2766749 1.2989111 1.3245453 1.3483899 1.3630407 1.3794668 1.4060048 1.4463548 1.4751746 1.4967293 1.5204256 1.5396414 1.5896701 1.6118378 1.6796031 1.7340007 1.7453492 1.7893746 1.8167046 1.8417106 1.8824438 1.9212962 1.9475624 1.9635072 1.9989230 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 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= 0.08333 0.04545 0.15556 583 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141386 -6.5141327 -6.5140900 -6.5140881 -6.5119931 -6.5119864 -6.5116726 -6.5116710 -6.5045769 -6.5045756 -6.5045548 -6.5044682 -5.7619033 -5.7618985 -3.3039682 -3.3039610 -3.2772074 -3.2772042 -3.2564889 -3.2564875 -1.5149902 -1.5144459 -1.5098363 -1.5085512 -1.5082643 -1.5082093 -1.5063022 -1.5053788 -1.5030774 -1.5028157 -1.5027193 -1.5026025 -1.5025334 -1.5020590 -1.5017663 -1.5016064 -1.4995395 -1.4982566 -1.4974170 -1.4963677 -0.2949437 -0.1123866 -0.0763295 -0.0511988 0.2082818 0.2652326 0.3281723 0.3969557 0.4412897 0.4648060 0.4859999 0.4890935 0.4999062 0.5085634 0.5139517 0.5256004 0.5527096 0.5537284 0.6511279 0.7045062 0.7828436 0.8162071 0.8504583 0.8984845 0.9252268 0.9432062 1.0596837 1.0804806 1.2085595 1.2268355 1.2662178 1.3024999 1.3231684 1.3440478 1.3646676 1.3845482 1.4088872 1.4477758 1.4735517 1.5360082 1.5553112 1.5602856 1.6062658 1.6168594 1.6577813 1.7409124 1.7720709 1.7897650 1.8358591 1.8471090 1.8759266 1.9276328 1.9457213 1.9537479 1.9894356 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 95 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)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.17778 584 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141420 -6.5141401 -6.5141002 -6.5140936 -6.5119909 -6.5119846 -6.5116713 -6.5116703 -6.5045733 -6.5045719 -6.5045527 -6.5044694 -5.7618991 -5.7618945 -3.3040412 -3.3040338 -3.2772001 -3.2771977 -3.2564825 -3.2564811 -1.5145757 -1.5140786 -1.5099836 -1.5087166 -1.5077630 -1.5076643 -1.5064353 -1.5055504 -1.5030628 -1.5028658 -1.5028252 -1.5025594 -1.5024322 -1.5020544 -1.5018616 -1.5017191 -1.4994942 -1.4982483 -1.4973736 -1.4963285 -0.2870390 -0.1059904 -0.0696818 -0.0446832 0.2163610 0.2717394 0.3310207 0.3990153 0.4430112 0.4644325 0.4663492 0.4859367 0.4998187 0.5070661 0.5135160 0.5249740 0.5490328 0.5527893 0.6431767 0.7047761 0.7563460 0.7919967 0.8184516 0.8947805 0.9302681 0.9411784 1.0518599 1.0662463 1.1861087 1.2123154 1.2451721 1.2916306 1.3103809 1.3444528 1.3852137 1.4025787 1.4144376 1.4511533 1.4750115 1.5694372 1.5760783 1.5837382 1.6089641 1.6346324 1.6575541 1.7265767 1.7658413 1.8065937 1.8294306 1.8637496 1.8968122 1.9223255 1.9311326 1.9610059 1.9901151 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.20000 585 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141497 -6.5141328 -6.5141075 -6.5141048 -6.5119902 -6.5119827 -6.5116690 -6.5116690 -6.5045688 -6.5045677 -6.5045488 -6.5044707 -5.7618945 -5.7618902 -3.3041181 -3.3041118 -3.2771927 -3.2771902 -3.2564755 -3.2564743 -1.5139801 -1.5137208 -1.5101674 -1.5089418 -1.5071449 -1.5070586 -1.5065886 -1.5056783 -1.5031281 -1.5030380 -1.5028355 -1.5024479 -1.5023268 -1.5020087 -1.5019164 -1.5017359 -1.4994414 -1.4982294 -1.4973271 -1.4962997 -0.2781116 -0.0989141 -0.0622258 -0.0374014 0.2254077 0.2788939 0.3336872 0.4007235 0.4400148 0.4446801 0.4671189 0.4829628 0.4986259 0.5063112 0.5133139 0.5238369 0.5426698 0.5526281 0.6383911 0.7052313 0.7325573 0.7678638 0.7881424 0.8919731 0.9349634 0.9373481 1.0254006 1.0708378 1.1649795 1.1965293 1.2250270 1.2701383 1.3024915 1.3458224 1.3938098 1.4167619 1.4479480 1.4566473 1.4785110 1.5591858 1.5812568 1.6183912 1.6275151 1.6433236 1.6783213 1.7275368 1.7480473 1.7840307 1.8508963 1.8667423 1.9023441 1.9215063 1.9390589 1.9539474 1.9941464 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 95 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.22222 586 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141578 -6.5141407 -6.5141178 -6.5141139 -6.5119889 -6.5119817 -6.5116688 -6.5116672 -6.5045655 -6.5045650 -6.5045457 -6.5044734 -5.7618897 -5.7618857 -3.3041999 -3.3041942 -3.2771851 -3.2771825 -3.2564683 -3.2564674 -1.5135697 -1.5133412 -1.5103395 -1.5091514 -1.5068026 -1.5064965 -1.5064340 -1.5058443 -1.5032783 -1.5032054 -1.5028151 -1.5025720 -1.5022958 -1.5020292 -1.5019078 -1.5016317 -1.4993894 -1.4982200 -1.4972694 -1.4962851 -0.2681773 -0.0912544 -0.0540004 -0.0294071 0.2353662 0.2865050 0.3358978 0.4002476 0.4164122 0.4456971 0.4658716 0.4813530 0.4963964 0.5058633 0.5129346 0.5214838 0.5346533 0.5524726 0.6359797 0.7053911 0.7128079 0.7457561 0.7602817 0.8882719 0.9300302 0.9388337 1.0009971 1.0746596 1.1479672 1.1783882 1.2067769 1.2477284 1.2983523 1.3499776 1.4010834 1.4240883 1.4605976 1.4802125 1.4972140 1.5345164 1.5857345 1.6262041 1.6391873 1.6543522 1.6991624 1.7403106 1.7587051 1.7621107 1.8319277 1.8726625 1.9069167 1.9072027 1.9400955 1.9773946 1.9934535 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 94 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 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.24444 587 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141684 -6.5141496 -6.5141312 -6.5141228 -6.5119873 -6.5119805 -6.5116690 -6.5116645 -6.5045640 -6.5045611 -6.5045403 -6.5044757 -5.7618849 -5.7618810 -3.3042848 -3.3042784 -3.2771768 -3.2771741 -3.2564610 -3.2564601 -1.5131801 -1.5129921 -1.5104988 -1.5094140 -1.5069633 -1.5061001 -1.5058854 -1.5057523 -1.5034628 -1.5033806 -1.5027866 -1.5027002 -1.5024437 -1.5019948 -1.5017494 -1.5014493 -1.4993227 -1.4981663 -1.4972354 -1.4962693 -0.2572561 -0.0831441 -0.0450545 -0.0207701 0.2461622 0.2941434 0.3372481 0.3848889 0.4075335 0.4454759 0.4621303 0.4818883 0.4934430 0.5045764 0.5121449 0.5158601 0.5275936 0.5522865 0.6352610 0.6953725 0.7073479 0.7269592 0.7357166 0.8821882 0.9188236 0.9401507 0.9808163 1.0765333 1.1363598 1.1594690 1.1896938 1.2291428 1.2976811 1.3555922 1.4077683 1.4322367 1.4654192 1.4838730 1.5060438 1.5448275 1.5891265 1.6229303 1.6283885 1.6548142 1.7047483 1.7571440 1.7720613 1.7880285 1.8148223 1.8560304 1.8865520 1.9138414 1.9389061 1.9796334 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.26667 588 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141786 -6.5141609 -6.5141436 -6.5141345 -6.5119879 -6.5119810 -6.5116679 -6.5116631 -6.5045635 -6.5045581 -6.5045367 -6.5044780 -5.7618800 -5.7618764 -3.3043693 -3.3043636 -3.2771688 -3.2771663 -3.2564533 -3.2564530 -1.5128278 -1.5126605 -1.5106660 -1.5096808 -1.5071262 -1.5062858 -1.5052870 -1.5051275 -1.5036410 -1.5035685 -1.5029889 -1.5028074 -1.5025555 -1.5020049 -1.5015140 -1.5012196 -1.4992509 -1.4981655 -1.4971847 -1.4962984 -0.2453741 -0.0747678 -0.0354519 -0.0115852 0.2576814 0.3005298 0.3368953 0.3635161 0.4068134 0.4422685 0.4576968 0.4834378 0.4895591 0.4995770 0.5088247 0.5109182 0.5234645 0.5520412 0.6357014 0.6831912 0.7066104 0.7130929 0.7159336 0.8722200 0.9043361 0.9374019 0.9658776 1.0763746 1.1276559 1.1431634 1.1741765 1.2173363 1.2998170 1.3615259 1.4126609 1.4412295 1.4625074 1.4829178 1.4945418 1.5682183 1.5931706 1.6193433 1.6314660 1.6403206 1.6841940 1.7764440 1.7911230 1.8064780 1.8128121 1.8568318 1.8792092 1.8960398 1.9451630 1.9648247 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 94 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 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.28889 589 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141877 -6.5141669 -6.5141545 -6.5141490 -6.5119857 -6.5119808 -6.5116657 -6.5116614 -6.5045616 -6.5045534 -6.5045343 -6.5044806 -5.7618751 -5.7618718 -3.3044532 -3.3044472 -3.2771604 -3.2771585 -3.2564464 -3.2564458 -1.5124718 -1.5123556 -1.5107751 -1.5099121 -1.5072745 -1.5064625 -1.5046897 -1.5045995 -1.5038086 -1.5037122 -1.5031836 -1.5029678 -1.5025138 -1.5019861 -1.5012501 -1.5009602 -1.4991985 -1.4981521 -1.4971420 -1.4962968 -0.2325646 -0.0663833 -0.0252730 -0.0019745 0.2696862 0.3012130 0.3339102 0.3503542 0.4050193 0.4349211 0.4533330 0.4810688 0.4866195 0.4922738 0.5054045 0.5094078 0.5201281 0.5517204 0.6369243 0.6738559 0.6974857 0.7019054 0.7118232 0.8573993 0.8890914 0.9293361 0.9552187 1.0754036 1.1109698 1.1387870 1.1627042 1.2128454 1.3040066 1.3661572 1.4125321 1.4476840 1.4509383 1.4863135 1.4929129 1.5657410 1.5810574 1.6224818 1.6309969 1.6484194 1.6746515 1.7562245 1.7860870 1.8118008 1.8513229 1.8559802 1.8788100 1.9085965 1.9411908 1.9626463 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 94 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 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.31111 590 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141727 -6.5141647 -6.5141616 -6.5119843 -6.5119796 -6.5116647 -6.5116597 -6.5045596 -6.5045499 -6.5045311 -6.5044836 -5.7618704 -5.7618674 -3.3045337 -3.3045276 -3.2771526 -3.2771512 -3.2564392 -3.2564389 -1.5121663 -1.5120877 -1.5108108 -1.5101186 -1.5074010 -1.5066500 -1.5042120 -1.5041705 -1.5039048 -1.5037207 -1.5033658 -1.5031132 -1.5024567 -1.5019722 -1.5009811 -1.5006764 -1.4991249 -1.4981522 -1.4970818 -1.4963232 -0.2188696 -0.0583515 -0.0146198 0.0079036 0.2804549 0.2915353 0.3332874 0.3476359 0.3999291 0.4243160 0.4472460 0.4739647 0.4853485 0.4889772 0.5029118 0.5084634 0.5165266 0.5512965 0.6386560 0.6664638 0.6886072 0.6950633 0.7135898 0.8387894 0.8743118 0.9173717 0.9456570 1.0735150 1.0905159 1.1421381 1.1575922 1.2145270 1.3095254 1.3655410 1.4050759 1.4376886 1.4609496 1.4893092 1.4925977 1.5588638 1.5696514 1.6071221 1.6170939 1.6502436 1.7068664 1.7411877 1.7650918 1.8002645 1.8454693 1.8775780 1.8884871 1.9333876 1.9433864 1.9899398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1148.212 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.33333 591 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141926 -6.5141790 -6.5141758 -6.5141689 -6.5119841 -6.5119793 -6.5116629 -6.5116583 -6.5045575 -6.5045459 -6.5045262 -6.5044875 -5.7618660 -5.7618633 -3.3046101 -3.3046037 -3.2771451 -3.2771442 -3.2564328 -3.2564324 -1.5119668 -1.5118992 -1.5108045 -1.5103096 -1.5075181 -1.5068256 -1.5041999 -1.5041421 -1.5037860 -1.5035800 -1.5032651 -1.5030347 -1.5023877 -1.5019781 -1.5006946 -1.5003930 -1.4990230 -1.4981544 -1.4970310 -1.4963773 -0.2043470 -0.0511656 -0.0036222 0.0178474 0.2704486 0.2968290 0.3330753 0.3516643 0.3903439 0.4104919 0.4413804 0.4691483 0.4815917 0.4873039 0.5004963 0.5094623 0.5124645 0.5507543 0.6406831 0.6606734 0.6845769 0.6920403 0.7162873 0.8187839 0.8595325 0.9037880 0.9347423 1.0585116 1.0839604 1.1479822 1.1595836 1.2208754 1.3152756 1.3541845 1.3991735 1.4303198 1.4700949 1.4839876 1.4996387 1.5496272 1.5670240 1.5924911 1.5961377 1.6552636 1.7042717 1.7399204 1.7700317 1.7821297 1.8300429 1.8731280 1.8932704 1.9599102 1.9804656 1.9976817 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 93 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 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.35556 592 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142000 -6.5141848 -6.5141839 -6.5141764 -6.5119883 -6.5119799 -6.5116621 -6.5116583 -6.5045559 -6.5045454 -6.5045256 -6.5044936 -5.7618617 -5.7618595 -3.3046795 -3.3046751 -3.2771388 -3.2771376 -3.2564282 -3.2564270 -1.5119281 -1.5117181 -1.5107643 -1.5104638 -1.5076358 -1.5069719 -1.5043355 -1.5042953 -1.5038533 -1.5037796 -1.5027390 -1.5026508 -1.5023636 -1.5019612 -1.5004253 -1.5001449 -1.4989948 -1.4981876 -1.4970277 -1.4964269 -0.1890706 -0.0454744 0.0075525 0.0276082 0.2539247 0.3087044 0.3296651 0.3594313 0.3777616 0.3943631 0.4386154 0.4643584 0.4779525 0.4846140 0.4978827 0.5079500 0.5126935 0.5500630 0.6428206 0.6567565 0.6844351 0.6918876 0.7197974 0.7992567 0.8444196 0.8899678 0.9222450 1.0347343 1.0886778 1.1554329 1.1675939 1.2305653 1.3168198 1.3387509 1.3955086 1.4201452 1.4716874 1.4864801 1.5073156 1.5374907 1.5709153 1.5771426 1.5826928 1.6601226 1.6860768 1.7199144 1.7600832 1.7964771 1.8258289 1.8639874 1.8907059 1.9704436 1.9994606 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.04545 0.37778 593 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5141912 -6.5141886 -6.5141823 -6.5119881 -6.5119792 -6.5116612 -6.5116568 -6.5045541 -6.5045431 -6.5045220 -6.5044965 -5.7618579 -5.7618561 -3.3047422 -3.3047387 -3.2771329 -3.2771315 -3.2564228 -3.2564218 -1.5119438 -1.5116182 -1.5106454 -1.5104998 -1.5077339 -1.5070939 -1.5044637 -1.5044041 -1.5040309 -1.5038842 -1.5023522 -1.5022777 -1.5022366 -1.5018931 -1.5001643 -1.4999058 -1.4989277 -1.4982142 -1.4969641 -1.4964461 -0.1731375 -0.0420518 0.0186840 0.0368927 0.2402155 0.3179958 0.3244402 0.3596787 0.3706361 0.3817213 0.4382681 0.4578494 0.4751495 0.4813544 0.4951938 0.5031015 0.5172098 0.5492167 0.6449548 0.6546078 0.6867379 0.6940794 0.7241384 0.7812931 0.8291651 0.8765062 0.9093407 1.0105391 1.0969736 1.1651885 1.1793862 1.2424864 1.3019024 1.3360609 1.3886560 1.4068411 1.4709500 1.4936294 1.5125873 1.5263558 1.5585167 1.5808059 1.5809352 1.6553172 1.6760324 1.6998112 1.7399270 1.7862245 1.8394652 1.8532008 1.9059953 1.9573418 1.9951969 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 93 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)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.40000 594 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142127 -6.5142009 -6.5141972 -6.5141875 -6.5119861 -6.5119851 -6.5116600 -6.5116563 -6.5045506 -6.5045394 -6.5045220 -6.5044977 -5.7618547 -5.7618532 -3.3047971 -3.3047934 -3.2771280 -3.2771268 -3.2564185 -3.2564170 -1.5119966 -1.5116262 -1.5105869 -1.5104985 -1.5078091 -1.5072492 -1.5045588 -1.5045189 -1.5042126 -1.5040603 -1.5023182 -1.5021308 -1.5018630 -1.5016990 -1.4999020 -1.4997369 -1.4987953 -1.4982658 -1.4969065 -1.4964365 -0.1566771 -0.0416782 0.0294806 0.0453593 0.2308676 0.3138376 0.3233241 0.3483230 0.3657359 0.3872062 0.4391658 0.4502075 0.4724537 0.4776668 0.4925906 0.4982470 0.5221654 0.5481863 0.6469802 0.6537665 0.6903126 0.6983091 0.7291662 0.7655277 0.8143343 0.8632131 0.8980282 0.9871918 1.1078271 1.1772751 1.1935558 1.2554429 1.2795029 1.3363193 1.3810299 1.3909093 1.4753256 1.4873665 1.5149381 1.5259741 1.5479291 1.5855079 1.5910205 1.6379989 1.6751362 1.6827903 1.7203959 1.7688327 1.8392754 1.8485447 1.9155769 1.9671457 1.9820941 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)) : 0.060 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= 0.08333 0.04545 0.42222 595 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142183 -6.5142107 -6.5142077 -6.5141947 -6.5119871 -6.5119843 -6.5116603 -6.5116581 -6.5045512 -6.5045391 -6.5045209 -6.5045009 -5.7618520 -5.7618508 -3.3048428 -3.3048393 -3.2771235 -3.2771228 -3.2564151 -3.2564138 -1.5120396 -1.5117087 -1.5105064 -1.5104320 -1.5078735 -1.5074554 -1.5047051 -1.5046191 -1.5043619 -1.5042238 -1.5022860 -1.5021075 -1.5015352 -1.5014585 -1.4997195 -1.4995837 -1.4987374 -1.4983227 -1.4968525 -1.4964888 -0.1398638 -0.0449159 0.0395549 0.0526168 0.2265872 0.3019036 0.3178580 0.3362421 0.3693155 0.3986026 0.4391807 0.4438225 0.4689532 0.4732513 0.4901830 0.4940118 0.5270287 0.5469411 0.6487880 0.6536724 0.6945473 0.7042202 0.7340923 0.7524780 0.8009803 0.8494008 0.8905212 0.9652558 1.1208296 1.1911920 1.2093549 1.2552608 1.2693831 1.3291029 1.3736727 1.3791625 1.4691166 1.4855650 1.5106609 1.5295022 1.5532974 1.5925775 1.6006832 1.6212684 1.6591649 1.6812129 1.7027622 1.7505281 1.8313313 1.8527953 1.9036829 1.9591785 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.44444 596 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142157 -6.5142145 -6.5142040 -6.5119874 -6.5119840 -6.5116598 -6.5116561 -6.5045502 -6.5045388 -6.5045157 -6.5045029 -5.7618498 -5.7618490 -3.3048769 -3.3048748 -3.2771200 -3.2771191 -3.2564121 -3.2564106 -1.5120774 -1.5117990 -1.5104392 -1.5103419 -1.5079183 -1.5075834 -1.5047596 -1.5046986 -1.5044858 -1.5043902 -1.5022501 -1.5021070 -1.5012893 -1.5012514 -1.4995743 -1.4994704 -1.4986578 -1.4983523 -1.4967780 -1.4965160 -0.1229331 -0.0518826 0.0484140 0.0582085 0.2274452 0.2868644 0.3110026 0.3250308 0.3792919 0.4106735 0.4322193 0.4448622 0.4640449 0.4678654 0.4881589 0.4909936 0.5314807 0.5454455 0.6503112 0.6538548 0.6993616 0.7113058 0.7351119 0.7443297 0.7911303 0.8349088 0.8881332 0.9452087 1.1357223 1.2061902 1.2254820 1.2337491 1.2790134 1.3156628 1.3586564 1.3811406 1.4543646 1.4906994 1.5018485 1.5399911 1.5652779 1.5922121 1.6048190 1.6195229 1.6410810 1.6765758 1.6916536 1.7328077 1.8270194 1.8574045 1.8912803 1.9417775 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)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.04545 0.46667 597 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142249 -6.5142190 -6.5142114 -6.5119866 -6.5119856 -6.5116612 -6.5116590 -6.5045497 -6.5045397 -6.5045156 -6.5045079 -5.7618483 -5.7618479 -3.3049003 -3.3048995 -3.2771179 -3.2771171 -3.2564102 -3.2564096 -1.5120659 -1.5119437 -1.5104145 -1.5103118 -1.5079436 -1.5077010 -1.5048395 -1.5047629 -1.5046192 -1.5045091 -1.5022397 -1.5021335 -1.5011665 -1.5011084 -1.4994826 -1.4994062 -1.4986149 -1.4984105 -1.4967363 -1.4965914 -0.1062050 -0.0622104 0.0554764 0.0616471 0.2329152 0.2712244 0.3058501 0.3166365 0.3906126 0.4223571 0.4237194 0.4479056 0.4570916 0.4623430 0.4868296 0.4891574 0.5353457 0.5436388 0.6514717 0.6540062 0.7047415 0.7191141 0.7284478 0.7416937 0.7879781 0.8205926 0.8907974 0.9276336 1.1522911 1.2102871 1.2215686 1.2438670 1.2811124 1.3013681 1.3505709 1.3805990 1.4473283 1.4767097 1.5134538 1.5475357 1.5768711 1.5824915 1.6108208 1.6227320 1.6294007 1.6655381 1.6897134 1.7164632 1.8271582 1.8569800 1.8875195 1.9251416 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) : 0.0 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 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 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 = 0.3 K= 0.08333 0.04545 0.48889 598 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142295 -6.5142266 -6.5142207 -6.5142160 -6.5119868 -6.5119856 -6.5116622 -6.5116588 -6.5045493 -6.5045398 -6.5045141 -6.5045102 -5.7618475 -5.7618474 -3.3049121 -3.3049120 -3.2771168 -3.2771160 -3.2564092 -3.2564088 -1.5120458 -1.5120202 -1.5103793 -1.5102904 -1.5079382 -1.5077809 -1.5048551 -1.5047833 -1.5046645 -1.5045854 -1.5022142 -1.5021532 -1.5010764 -1.5010385 -1.4994215 -1.4993933 -1.4985543 -1.4984602 -1.4967036 -1.4966169 -0.0901099 -0.0752102 0.0600931 0.0625897 0.2416149 0.2573250 0.3031320 0.3121520 0.4010390 0.4146526 0.4331132 0.4481456 0.4522035 0.4575973 0.4862510 0.4882564 0.5385176 0.5415201 0.6521493 0.6540289 0.7100380 0.7216569 0.7270001 0.7364954 0.7917975 0.8086315 0.8970266 0.9139959 1.1703821 1.1898340 1.2329736 1.2583442 1.2757018 1.2893722 1.3511155 1.3761664 1.4502911 1.4627699 1.5267189 1.5447120 1.5759165 1.5923041 1.6080985 1.6142556 1.6357066 1.6570459 1.6929262 1.7031319 1.8298686 1.8516939 1.8938475 1.9110311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.00000 599 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5140964 -6.5140511 -6.5140486 -6.5119967 -6.5119848 -6.5116795 -6.5116745 -6.5045896 -6.5045854 -6.5045625 -6.5044655 -5.7619187 -5.7619135 -3.3037021 -3.3036926 -3.2772340 -3.2772296 -3.2565121 -3.2565114 -1.5164532 -1.5158309 -1.5102776 -1.5100990 -1.5090859 -1.5077197 -1.5056299 -1.5047161 -1.5035330 -1.5031737 -1.5028960 -1.5021136 -1.5020934 -1.5019467 -1.5012271 -1.5010087 -1.4997069 -1.4983976 -1.4975994 -1.4964474 -0.3193894 -0.1451133 -0.0921579 -0.0700225 0.1829100 0.2416208 0.3221334 0.3737047 0.4451477 0.4608018 0.4957830 0.4974671 0.5133178 0.5168457 0.5256763 0.5423119 0.5551026 0.5601588 0.7013286 0.7567914 0.8363588 0.8922352 0.9261765 0.9449841 1.0263254 1.0413869 1.0562898 1.1287024 1.1575109 1.2544612 1.2845813 1.3057478 1.3360966 1.3497716 1.3645952 1.3710340 1.4247670 1.4432082 1.4767850 1.4852107 1.5139456 1.5314812 1.5442986 1.5880408 1.6224463 1.6228419 1.6497076 1.6747924 1.7059530 1.9025034 1.9055530 1.9486759 1.9937183 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.02222 600 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140986 -6.5140537 -6.5140519 -6.5119966 -6.5119871 -6.5116810 -6.5116759 -6.5045894 -6.5045872 -6.5045648 -6.5044660 -5.7619184 -5.7619132 -3.3037081 -3.3036985 -3.2772337 -3.2772291 -3.2565116 -3.2565112 -1.5164296 -1.5158235 -1.5102427 -1.5100690 -1.5091142 -1.5077684 -1.5056873 -1.5047639 -1.5035429 -1.5031803 -1.5029187 -1.5021265 -1.5020988 -1.5020005 -1.5012418 -1.5010615 -1.4997097 -1.4984225 -1.4976094 -1.4964461 -0.3188575 -0.1446476 -0.0917116 -0.0695757 0.1834631 0.2420913 0.3224333 0.3739539 0.4452406 0.4608851 0.4958237 0.4975251 0.5131518 0.5166229 0.5257081 0.5418418 0.5549544 0.5601490 0.7012171 0.7525354 0.8364396 0.8922456 0.9226652 0.9439754 1.0196336 1.0337833 1.0571865 1.1346645 1.1581945 1.2580083 1.2878038 1.3108502 1.3326012 1.3460851 1.3643806 1.3719681 1.4242503 1.4412280 1.4686842 1.4924754 1.5068252 1.5309870 1.5462557 1.5883555 1.6237553 1.6357771 1.6489007 1.6746149 1.7197181 1.8787480 1.9269998 1.9478542 1.9868711 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.04444 601 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141143 -6.5140959 -6.5140563 -6.5140535 -6.5119964 -6.5119868 -6.5116806 -6.5116754 -6.5045884 -6.5045862 -6.5045645 -6.5044662 -5.7619173 -5.7619122 -3.3037249 -3.3037162 -3.2772319 -3.2772274 -3.2565101 -3.2565098 -1.5163225 -1.5156779 -1.5101139 -1.5099150 -1.5091508 -1.5078089 -1.5057243 -1.5047965 -1.5035037 -1.5031422 -1.5029044 -1.5021282 -1.5020824 -1.5020545 -1.5012799 -1.5011067 -1.4996949 -1.4984149 -1.4975993 -1.4964440 -0.3172619 -0.1432518 -0.0903732 -0.0682360 0.1851206 0.2435011 0.3233229 0.3746975 0.4455143 0.4611276 0.4959281 0.4977061 0.5126998 0.5159796 0.5257988 0.5402777 0.5545567 0.5601073 0.7007523 0.7409488 0.8366198 0.8909958 0.9126952 0.9424529 1.0021911 1.0138320 1.0592411 1.1499797 1.1600828 1.2632779 1.2989362 1.3180090 1.3246575 1.3420184 1.3609721 1.3750692 1.4238458 1.4398507 1.4615190 1.4813110 1.5026536 1.5253432 1.5583175 1.5936611 1.6301441 1.6402704 1.6641830 1.6955962 1.7389391 1.8590926 1.9391247 1.9431739 1.9739232 1.9981391 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 94 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.06667 602 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141020 -6.5140588 -6.5140575 -6.5119955 -6.5119850 -6.5116763 -6.5116731 -6.5045855 -6.5045834 -6.5045621 -6.5044664 -5.7619156 -5.7619105 -3.3037537 -3.3037452 -3.2772287 -3.2772244 -3.2565073 -3.2565068 -1.5161639 -1.5155132 -1.5098984 -1.5097373 -1.5092429 -1.5078473 -1.5057939 -1.5048415 -1.5034287 -1.5030815 -1.5028334 -1.5022033 -1.5021049 -1.5020809 -1.5013375 -1.5011299 -1.4996587 -1.4983878 -1.4975725 -1.4964149 -0.3146044 -0.1409320 -0.0881473 -0.0660088 0.1878766 0.2458438 0.3247690 0.3759206 0.4459441 0.4615055 0.4959886 0.4980029 0.5119802 0.5149771 0.5259214 0.5371527 0.5540236 0.5599545 0.6991810 0.7253374 0.8366784 0.8807384 0.9049864 0.9407423 0.9789505 0.9867737 1.0619311 1.1526198 1.1799901 1.2619675 1.3011809 1.3178306 1.3259637 1.3432164 1.3577889 1.3818506 1.4219003 1.4470987 1.4562066 1.4641601 1.4918103 1.5353821 1.5542358 1.6065351 1.6458459 1.6492989 1.6880114 1.7268838 1.7510884 1.8523748 1.9265259 1.9387698 1.9656509 1.9799373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.08889 603 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141211 -6.5141047 -6.5140629 -6.5140609 -6.5119947 -6.5119848 -6.5116757 -6.5116727 -6.5045834 -6.5045816 -6.5045611 -6.5044672 -5.7619133 -5.7619083 -3.3037929 -3.3037848 -3.2772249 -3.2772206 -3.2565039 -3.2565035 -1.5159336 -1.5152725 -1.5095869 -1.5094545 -1.5093080 -1.5079632 -1.5058692 -1.5049486 -1.5033446 -1.5030349 -1.5027639 -1.5022957 -1.5021676 -1.5020784 -1.5014234 -1.5012293 -1.4996313 -1.4983851 -1.4975496 -1.4964089 -0.3108874 -0.1376992 -0.0850418 -0.0629026 0.1917200 0.2491072 0.3267118 0.3775977 0.4464965 0.4619745 0.4958254 0.4984175 0.5108741 0.5137589 0.5260190 0.5318284 0.5534979 0.5595834 0.6929238 0.7122698 0.8361213 0.8583430 0.9051496 0.9338748 0.9539456 0.9607052 1.0651148 1.1440428 1.2111637 1.2528218 1.2922722 1.3008177 1.3326788 1.3532416 1.3598455 1.3889133 1.4154565 1.4481466 1.4543588 1.4728684 1.4908736 1.5314598 1.5551394 1.6173881 1.6668073 1.6790537 1.6947453 1.7538958 1.7731045 1.8518081 1.9117962 1.9252482 1.9538513 1.9692464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.11111 604 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141268 -6.5141128 -6.5140704 -6.5140693 -6.5119938 -6.5119841 -6.5116753 -6.5116705 -6.5045814 -6.5045799 -6.5045574 -6.5044677 -5.7619104 -5.7619055 -3.3038427 -3.3038346 -3.2772199 -3.2772159 -3.2564996 -3.2564987 -1.5156695 -1.5150360 -1.5094916 -1.5092265 -1.5090887 -1.5081141 -1.5059717 -1.5050694 -1.5032485 -1.5029835 -1.5026844 -1.5024016 -1.5022845 -1.5020782 -1.5015372 -1.5013030 -1.4995950 -1.4983669 -1.4975105 -1.4963799 -0.3061149 -0.1335693 -0.0810680 -0.0589306 0.1966362 0.2532744 0.3290662 0.3796957 0.4471199 0.4624656 0.4952036 0.4989299 0.5086179 0.5126069 0.5239713 0.5261776 0.5530745 0.5588069 0.6788360 0.7076691 0.8306375 0.8346319 0.9061959 0.9128138 0.9256455 0.9527404 1.0686340 1.1286240 1.2330235 1.2517102 1.2745090 1.2887337 1.3290666 1.3537831 1.3638531 1.3876210 1.4150071 1.4479373 1.4667165 1.4902115 1.5073137 1.5220099 1.5673281 1.6217698 1.6797386 1.6963198 1.7165488 1.7781123 1.8075221 1.8394224 1.8956072 1.9198609 1.9404814 1.9628039 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.13333 605 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141339 -6.5141198 -6.5140801 -6.5140775 -6.5119938 -6.5119850 -6.5116745 -6.5116712 -6.5045799 -6.5045774 -6.5045568 -6.5044692 -5.7619070 -5.7619023 -3.3039015 -3.3038943 -3.2772143 -3.2772105 -3.2564946 -3.2564938 -1.5153588 -1.5147372 -1.5096402 -1.5088057 -1.5086810 -1.5082964 -1.5061186 -1.5052365 -1.5031646 -1.5029308 -1.5025965 -1.5025241 -1.5024361 -1.5020890 -1.5016563 -1.5014510 -1.4995728 -1.4983597 -1.4974870 -1.4963733 -0.3002920 -0.1285655 -0.0762422 -0.0541111 0.2026033 0.2583210 0.3317119 0.3821678 0.4477505 0.4628729 0.4939901 0.4989560 0.5023686 0.5111121 0.5169979 0.5260592 0.5527499 0.5573910 0.6639251 0.7066929 0.8027709 0.8281420 0.8828370 0.8939988 0.9167596 0.9517748 1.0720721 1.1074098 1.2244791 1.2419888 1.2831191 1.2848061 1.3215238 1.3410728 1.3679176 1.3833415 1.4174962 1.4496399 1.4937205 1.5034862 1.5202527 1.5386277 1.5863206 1.6191569 1.6616202 1.7308885 1.7516582 1.7932545 1.8166473 1.8439309 1.8756875 1.9234821 1.9283027 1.9623806 1.9949602 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.15556 606 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141350 -6.5141319 -6.5140890 -6.5140848 -6.5119914 -6.5119825 -6.5116718 -6.5116694 -6.5045748 -6.5045727 -6.5045536 -6.5044694 -5.7619032 -5.7618986 -3.3039679 -3.3039602 -3.2772077 -3.2772040 -3.2564886 -3.2564875 -1.5149717 -1.5144314 -1.5097943 -1.5085248 -1.5082612 -1.5082149 -1.5062713 -1.5053679 -1.5031084 -1.5028297 -1.5026700 -1.5025058 -1.5024735 -1.5020866 -1.5017340 -1.5015491 -1.4995167 -1.4983342 -1.4974321 -1.4963332 -0.2934258 -0.1227189 -0.0705852 -0.0484682 0.2095955 0.2642136 0.3344927 0.3849511 0.4482967 0.4630321 0.4859238 0.4922626 0.5003352 0.5089262 0.5151739 0.5258084 0.5524061 0.5551017 0.6520695 0.7066509 0.7748879 0.8150861 0.8507993 0.8784133 0.9205757 0.9516730 1.0726623 1.0848764 1.2119990 1.2179650 1.2707839 1.2905399 1.3124727 1.3508154 1.3710891 1.3814816 1.4171128 1.4547969 1.5026716 1.5287859 1.5459895 1.5576191 1.6090390 1.6157719 1.6541501 1.7531824 1.7717242 1.7947319 1.8135726 1.8455279 1.8901319 1.9077395 1.9457870 1.9523240 1.9911433 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 96 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 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.17778 607 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141388 -6.5141338 -6.5141000 -6.5140927 -6.5119921 -6.5119835 -6.5116747 -6.5116714 -6.5045756 -6.5045709 -6.5045521 -6.5044722 -5.7618990 -5.7618946 -3.3040404 -3.3040340 -3.2772012 -3.2771979 -3.2564825 -3.2564815 -1.5145073 -1.5141152 -1.5099812 -1.5087446 -1.5077553 -1.5076390 -1.5064081 -1.5055474 -1.5031378 -1.5028442 -1.5027460 -1.5025122 -1.5024429 -1.5021206 -1.5018905 -1.5016583 -1.4994879 -1.4983384 -1.4974013 -1.4963315 -0.2855257 -0.1160734 -0.0641267 -0.0420364 0.2175764 0.2709021 0.3371965 0.3879489 0.4485815 0.4626973 0.4648414 0.4902377 0.5000643 0.5072319 0.5152007 0.5252156 0.5506221 0.5529509 0.6439066 0.7069297 0.7487625 0.7952984 0.8190661 0.8702263 0.9254252 0.9508204 1.0526104 1.0803981 1.1923434 1.2016342 1.2528212 1.2826572 1.2960920 1.3597149 1.3789085 1.4026615 1.4195544 1.4605663 1.5040555 1.5490399 1.5604643 1.5778563 1.6191034 1.6387459 1.6653316 1.7415690 1.7618184 1.7999526 1.8224214 1.8596613 1.8867263 1.9241097 1.9381796 1.9687145 1.9832180 1.9989564 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.20000 608 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141501 -6.5141353 -6.5141076 -6.5141061 -6.5119910 -6.5119828 -6.5116733 -6.5116693 -6.5045712 -6.5045686 -6.5045494 -6.5044738 -5.7618944 -5.7618903 -3.3041184 -3.3041124 -3.2771933 -3.2771905 -3.2564755 -3.2564749 -1.5140266 -1.5137595 -1.5101562 -1.5089823 -1.5071470 -1.5070632 -1.5065745 -1.5056865 -1.5032131 -1.5030258 -1.5027542 -1.5025010 -1.5023439 -1.5020788 -1.5019552 -1.5017159 -1.4994301 -1.4983182 -1.4973452 -1.4963254 -0.2766040 -0.1086881 -0.0569034 -0.0348586 0.2265013 0.2783109 0.3395386 0.3909659 0.4407125 0.4483155 0.4616347 0.4883499 0.4987790 0.5063523 0.5153849 0.5239828 0.5455804 0.5525288 0.6389495 0.7071268 0.7257656 0.7730071 0.7888491 0.8660432 0.9298909 0.9480422 1.0267171 1.0801081 1.1751181 1.1846089 1.2346984 1.2644743 1.2882209 1.3565949 1.3861235 1.4201274 1.4494139 1.4661582 1.5063235 1.5320164 1.5675257 1.6148303 1.6412223 1.6552590 1.6846996 1.7339070 1.7438221 1.7771808 1.8435186 1.8715358 1.8870047 1.9250318 1.9474237 1.9671985 1.9862311 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.22222 609 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141583 -6.5141420 -6.5141184 -6.5141175 -6.5119910 -6.5119840 -6.5116723 -6.5116682 -6.5045682 -6.5045663 -6.5045459 -6.5044764 -5.7618897 -5.7618857 -3.3041995 -3.3041945 -3.2771854 -3.2771830 -3.2564680 -3.2564677 -1.5135964 -1.5133794 -1.5103490 -1.5092301 -1.5067812 -1.5065268 -1.5064414 -1.5058605 -1.5033541 -1.5031927 -1.5027457 -1.5026023 -1.5023408 -1.5020961 -1.5018342 -1.5016889 -1.4993789 -1.4983020 -1.4973184 -1.4963291 -0.2666763 -0.1006455 -0.0489642 -0.0269937 0.2363084 0.2863042 0.3410848 0.3931974 0.4163246 0.4464106 0.4599759 0.4869992 0.4965580 0.5057788 0.5151542 0.5214145 0.5391752 0.5523059 0.6364095 0.7027240 0.7111735 0.7517026 0.7609789 0.8627175 0.9322510 0.9425814 1.0031032 1.0769001 1.1633745 1.1665929 1.2179959 1.2427057 1.2854762 1.3559934 1.3931913 1.4264575 1.4692160 1.4909506 1.5061991 1.5175703 1.5726848 1.6405365 1.6480417 1.6718740 1.6854124 1.7373151 1.7473318 1.7707803 1.8345550 1.8665397 1.8993656 1.9197175 1.9551645 1.9711229 1.9882234 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.24444 610 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141682 -6.5141478 -6.5141295 -6.5141227 -6.5119890 -6.5119823 -6.5116695 -6.5116679 -6.5045671 -6.5045605 -6.5045408 -6.5044785 -5.7618848 -5.7618811 -3.3042835 -3.3042784 -3.2771769 -3.2771752 -3.2564607 -3.2564599 -1.5131956 -1.5130116 -1.5104918 -1.5094352 -1.5069272 -1.5061210 -1.5058593 -1.5057526 -1.5035281 -1.5033706 -1.5027916 -1.5026605 -1.5024250 -1.5019789 -1.5017253 -1.5014803 -1.4993237 -1.4982724 -1.4972390 -1.4963513 -0.2557632 -0.0920610 -0.0403715 -0.0185179 0.2469137 0.2945829 0.3409771 0.3860437 0.4019829 0.4415555 0.4584732 0.4862040 0.4937943 0.5044843 0.5137928 0.5168634 0.5331433 0.5520726 0.6355925 0.6887652 0.7101253 0.7333106 0.7364948 0.8583825 0.9255767 0.9388967 0.9839749 1.0707830 1.1450205 1.1616496 1.2026108 1.2221570 1.2859489 1.3574244 1.4004189 1.4335745 1.4601493 1.4922207 1.5171797 1.5399090 1.5813970 1.6415628 1.6444453 1.6550041 1.6927455 1.7447951 1.7745469 1.7822217 1.8360181 1.8474091 1.8919756 1.9172184 1.9485909 1.9802790 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.26667 611 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141792 -6.5141602 -6.5141443 -6.5141389 -6.5119888 -6.5119822 -6.5116694 -6.5116652 -6.5045670 -6.5045550 -6.5045387 -6.5044803 -5.7618800 -5.7618764 -3.3043698 -3.3043635 -3.2771685 -3.2771679 -3.2564541 -3.2564525 -1.5128486 -1.5126739 -1.5106641 -1.5097220 -1.5071128 -1.5063020 -1.5053090 -1.5051641 -1.5037079 -1.5035511 -1.5030763 -1.5027684 -1.5025399 -1.5019776 -1.5015209 -1.5012226 -1.4992626 -1.4981978 -1.4971752 -1.4963660 -0.2438907 -0.0830978 -0.0312059 -0.0095311 0.2581884 0.3021943 0.3371139 0.3680050 0.4024869 0.4330808 0.4572858 0.4849777 0.4908803 0.5007528 0.5089600 0.5139565 0.5286427 0.5517756 0.6359631 0.6773148 0.7085130 0.7156817 0.7213192 0.8517073 0.9095971 0.9368644 0.9692971 1.0637876 1.1259106 1.1631195 1.1865062 1.2083949 1.2888239 1.3585892 1.4074764 1.4375585 1.4438730 1.4959619 1.5178311 1.5605336 1.6034597 1.6282931 1.6337481 1.6441631 1.6783023 1.7676766 1.7825995 1.8128235 1.8156444 1.8685862 1.8812854 1.9057514 1.9450530 1.9704798 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.28889 612 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141878 -6.5141686 -6.5141556 -6.5141501 -6.5119863 -6.5119813 -6.5116668 -6.5116629 -6.5045643 -6.5045514 -6.5045327 -6.5044823 -5.7618751 -5.7618719 -3.3044534 -3.3044475 -3.2771602 -3.2771599 -3.2564470 -3.2564456 -1.5124988 -1.5123696 -1.5107875 -1.5099534 -1.5072644 -1.5064933 -1.5047183 -1.5045870 -1.5038676 -1.5036951 -1.5032700 -1.5029495 -1.5025011 -1.5019506 -1.5012415 -1.5009631 -1.4991563 -1.4981911 -1.4971092 -1.4963623 -0.2310925 -0.0739894 -0.0215681 -0.0001613 0.2698757 0.3045027 0.3297424 0.3576508 0.4031541 0.4220292 0.4552034 0.4805710 0.4886287 0.4950772 0.5047300 0.5122025 0.5249108 0.5513929 0.6371292 0.6690146 0.6975513 0.7051646 0.7178967 0.8416624 0.8914023 0.9314223 0.9571126 1.0581178 1.1072766 1.1658021 1.1720661 1.2040718 1.2932623 1.3557894 1.4135764 1.4212301 1.4511686 1.5017827 1.5146595 1.5668205 1.5964239 1.6118031 1.6342355 1.6479578 1.6804824 1.7528671 1.7884594 1.8086370 1.8461771 1.8684044 1.8880694 1.9163652 1.9413736 1.9677487 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 94 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 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.31111 613 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141855 -6.5141749 -6.5141626 -6.5141584 -6.5119854 -6.5119797 -6.5116648 -6.5116594 -6.5045615 -6.5045481 -6.5045271 -6.5044858 -5.7618704 -5.7618674 -3.3045343 -3.3045277 -3.2771522 -3.2771515 -3.2564402 -3.2564389 -1.5121739 -1.5120673 -1.5108222 -1.5101369 -1.5073778 -1.5066601 -1.5041917 -1.5041531 -1.5039339 -1.5037349 -1.5033899 -1.5030989 -1.5024508 -1.5019363 -1.5009643 -1.5006540 -1.4990963 -1.4981682 -1.4970649 -1.4963753 -0.2174113 -0.0650730 -0.0115804 0.0094291 0.2805089 0.2937109 0.3307525 0.3539997 0.3982888 0.4125859 0.4502148 0.4741441 0.4856517 0.4919238 0.5012970 0.5108340 0.5212461 0.5508959 0.6388188 0.6629955 0.6871613 0.6991964 0.7192933 0.8278868 0.8743006 0.9216351 0.9456559 1.0550872 1.0879624 1.1577974 1.1745838 1.2071331 1.2980944 1.3452853 1.4115892 1.4181327 1.4603297 1.5058227 1.5085893 1.5694765 1.5756494 1.5996371 1.6151625 1.6532238 1.7188876 1.7355359 1.7655012 1.8006535 1.8630703 1.8824318 1.8837107 1.9372790 1.9466485 1.9911032 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.33333 614 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141951 -6.5141797 -6.5141791 -6.5141707 -6.5119883 -6.5119804 -6.5116632 -6.5116591 -6.5045610 -6.5045459 -6.5045262 -6.5044900 -5.7618659 -5.7618633 -3.3046106 -3.3046046 -3.2771452 -3.2771443 -3.2564335 -3.2564330 -1.5119652 -1.5119081 -1.5108406 -1.5103520 -1.5075081 -1.5068188 -1.5042302 -1.5042075 -1.5038581 -1.5036585 -1.5032812 -1.5030487 -1.5024018 -1.5019535 -1.5006898 -1.5003963 -1.4990370 -1.4981772 -1.4970638 -1.4963886 -0.2029064 -0.0568331 -0.0013875 0.0190384 0.2717951 0.2962039 0.3346046 0.3544986 0.3849627 0.4070781 0.4428107 0.4693948 0.4816503 0.4895633 0.4983460 0.5102461 0.5177379 0.5502621 0.6407933 0.6584849 0.6820204 0.6961304 0.7219502 0.8113128 0.8591989 0.9085058 0.9337296 1.0546821 1.0676356 1.1536032 1.1818782 1.2153450 1.2997317 1.3311648 1.4084010 1.4192649 1.4696510 1.4998834 1.5091653 1.5486593 1.5778284 1.5915640 1.5968839 1.6567781 1.7179705 1.7327808 1.7729093 1.7820651 1.8509795 1.8749540 1.9009080 1.9487161 1.9801513 1.9953002 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.35556 615 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142008 -6.5141842 -6.5141835 -6.5141764 -6.5119869 -6.5119797 -6.5116618 -6.5116567 -6.5045584 -6.5045421 -6.5045226 -6.5044912 -5.7618616 -5.7618595 -3.3046791 -3.3046754 -3.2771384 -3.2771377 -3.2564273 -3.2564268 -1.5118894 -1.5117056 -1.5107805 -1.5104785 -1.5076175 -1.5069804 -1.5043405 -1.5043046 -1.5039467 -1.5037497 -1.5027420 -1.5026538 -1.5023215 -1.5019087 -1.5004123 -1.5001370 -1.4989543 -1.4981847 -1.4969933 -1.4964346 -0.1876517 -0.0499388 0.0088581 0.0284331 0.2549501 0.3069949 0.3330013 0.3593565 0.3710442 0.3987150 0.4375612 0.4648404 0.4778692 0.4864990 0.4957915 0.5091485 0.5161172 0.5494884 0.6428877 0.6553576 0.6812984 0.6956927 0.7252384 0.7937567 0.8456672 0.8935993 0.9211651 1.0427379 1.0609053 1.1558012 1.1913075 1.2268862 1.2887276 1.3267120 1.4027325 1.4188364 1.4783821 1.4931782 1.5101000 1.5273749 1.5711826 1.5837654 1.5988381 1.6603110 1.6998746 1.7124933 1.7619922 1.8064077 1.8388467 1.8726761 1.8946771 1.9574560 1.9955865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.09091 0.37778 616 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142065 -6.5141934 -6.5141904 -6.5141824 -6.5119876 -6.5119797 -6.5116619 -6.5116546 -6.5045575 -6.5045395 -6.5045199 -6.5044936 -5.7618578 -5.7618561 -3.3047418 -3.3047392 -3.2771326 -3.2771315 -3.2564219 -3.2564217 -1.5119212 -1.5116062 -1.5106816 -1.5105291 -1.5077293 -1.5071175 -1.5044777 -1.5044089 -1.5041261 -1.5039012 -1.5023519 -1.5022616 -1.5022180 -1.5018587 -1.5001653 -1.4999093 -1.4988772 -1.4982097 -1.4969439 -1.4964489 -0.1717466 -0.0452421 0.0189940 0.0373434 0.2408978 0.3154373 0.3252185 0.3556828 0.3718460 0.3878273 0.4360550 0.4586438 0.4750097 0.4830923 0.4932805 0.5054859 0.5181489 0.5485428 0.6449604 0.6536083 0.6833663 0.6976414 0.7288290 0.7768610 0.8331432 0.8780513 0.9090021 1.0203077 1.0673806 1.1629129 1.2028532 1.2404836 1.2677815 1.3308554 1.3913317 1.4163103 1.4804810 1.4910266 1.5077875 1.5157868 1.5547891 1.5874508 1.6086481 1.6617302 1.6812532 1.6933275 1.7427513 1.8070394 1.8419715 1.8664087 1.9048114 1.9473513 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.40000 617 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142135 -6.5141999 -6.5141969 -6.5141871 -6.5119870 -6.5119838 -6.5116611 -6.5116553 -6.5045563 -6.5045373 -6.5045194 -6.5044973 -5.7618546 -5.7618532 -3.3047969 -3.3047934 -3.2771280 -3.2771265 -3.2564182 -3.2564169 -1.5119508 -1.5116173 -1.5106090 -1.5104811 -1.5078116 -1.5072395 -1.5045901 -1.5045176 -1.5042783 -1.5040019 -1.5023341 -1.5021153 -1.5018673 -1.5016845 -1.4999011 -1.4997036 -1.4988403 -1.4982660 -1.4968809 -1.4964566 -0.1553235 -0.0436488 0.0288466 0.0454566 0.2311050 0.3118974 0.3182425 0.3512347 0.3719714 0.3877493 0.4365678 0.4514151 0.4724416 0.4794220 0.4908283 0.5008405 0.5218488 0.5474021 0.6468843 0.6530060 0.6866742 0.7020428 0.7321765 0.7618897 0.8213281 0.8625026 0.8989910 0.9978280 1.0770465 1.1734376 1.2162419 1.2446128 1.2553260 1.3347579 1.3782599 1.4085098 1.4693414 1.4957832 1.4990406 1.5228953 1.5421545 1.5947366 1.6197414 1.6543183 1.6643223 1.6815085 1.7256683 1.7901144 1.8472496 1.8553260 1.9086663 1.9639829 1.9919282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.42222 618 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142091 -6.5142043 -6.5141948 -6.5119849 -6.5119835 -6.5116590 -6.5116535 -6.5045551 -6.5045332 -6.5045167 -6.5044994 -5.7618519 -5.7618508 -3.3048418 -3.3048392 -3.2771234 -3.2771220 -3.2564143 -3.2564132 -1.5120058 -1.5116889 -1.5105167 -1.5104071 -1.5078567 -1.5073880 -1.5047062 -1.5045955 -1.5043996 -1.5041719 -1.5022624 -1.5020608 -1.5015418 -1.5014597 -1.4997022 -1.4995301 -1.4987316 -1.4982991 -1.4968288 -1.4964706 -0.1385606 -0.0458511 0.0381704 0.0523936 0.2261589 0.2960591 0.3155261 0.3448042 0.3723152 0.3985416 0.4367815 0.4451748 0.4693309 0.4750642 0.4886187 0.4963825 0.5260028 0.5460456 0.6485236 0.6531448 0.6902821 0.7088228 0.7336827 0.7505883 0.8102351 0.8473591 0.8928743 0.9763196 1.0891780 1.1860412 1.2215161 1.2311215 1.2704294 1.3323770 1.3684418 1.3973560 1.4527715 1.4929654 1.5016811 1.5315376 1.5407378 1.6022449 1.6278801 1.6405532 1.6484276 1.6784927 1.7121402 1.7715646 1.8380211 1.8589651 1.8964057 1.9674559 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.44444 619 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142151 -6.5142139 -6.5142062 -6.5119869 -6.5119843 -6.5116585 -6.5116563 -6.5045535 -6.5045353 -6.5045156 -6.5045030 -5.7618499 -5.7618491 -3.3048773 -3.3048747 -3.2771200 -3.2771191 -3.2564120 -3.2564104 -1.5120555 -1.5117858 -1.5104525 -1.5103509 -1.5079103 -1.5076192 -1.5047820 -1.5046779 -1.5045249 -1.5043378 -1.5022163 -1.5020593 -1.5012937 -1.5012587 -1.4995630 -1.4994541 -1.4986590 -1.4983546 -1.4968201 -1.4965329 -0.1217008 -0.0520355 0.0465726 0.0576861 0.2259924 0.2801776 0.3111535 0.3344555 0.3804392 0.4103967 0.4322013 0.4443282 0.4654056 0.4694500 0.4868956 0.4928537 0.5300670 0.5444326 0.6497936 0.6536246 0.6940546 0.7172393 0.7296584 0.7462989 0.8003964 0.8332503 0.8916131 0.9564464 1.1033909 1.1953205 1.2035996 1.2463886 1.2840851 1.3233315 1.3596005 1.3893260 1.4378933 1.4807787 1.5111601 1.5410157 1.5494872 1.6022967 1.6249181 1.6285976 1.6443912 1.6784519 1.7034084 1.7532498 1.8285627 1.8640721 1.8868082 1.9513707 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) : 0.1 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 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.46667 620 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142240 -6.5142188 -6.5142077 -6.5119879 -6.5119852 -6.5116580 -6.5116564 -6.5045531 -6.5045349 -6.5045175 -6.5045032 -5.7618483 -5.7618480 -3.3049002 -3.3048991 -3.2771179 -3.2771169 -3.2564099 -3.2564092 -1.5120683 -1.5119221 -1.5104117 -1.5102993 -1.5079265 -1.5076790 -1.5048582 -1.5047219 -1.5046382 -1.5044438 -1.5022017 -1.5020835 -1.5011476 -1.5011118 -1.4994573 -1.4993815 -1.4986011 -1.4984005 -1.4967749 -1.4965705 -0.1050750 -0.0618206 0.0534710 0.0608434 0.2298779 0.2657433 0.3074677 0.3255050 0.3903340 0.4216761 0.4248074 0.4468787 0.4606000 0.4629403 0.4858258 0.4905516 0.5337416 0.5425351 0.6506633 0.6541147 0.6981593 0.7213320 0.7272550 0.7456654 0.7930837 0.8214263 0.8949450 0.9390724 1.1194188 1.1764401 1.2141785 1.2603876 1.2912252 1.3173489 1.3475655 1.3843049 1.4310948 1.4663495 1.5226185 1.5504668 1.5616194 1.5907177 1.6107258 1.6274859 1.6472168 1.6815545 1.7002426 1.7358518 1.8229184 1.8614778 1.8892769 1.9351054 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.09091 0.48889 621 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142234 -6.5142175 -6.5142148 -6.5119861 -6.5119842 -6.5116581 -6.5116570 -6.5045515 -6.5045349 -6.5045188 -6.5045040 -5.7618475 -5.7618474 -3.3049116 -3.3049112 -3.2771164 -3.2771162 -3.2564089 -3.2564082 -1.5120421 -1.5119766 -1.5104185 -1.5102563 -1.5078777 -1.5077391 -1.5048350 -1.5047470 -1.5046993 -1.5045081 -1.5021778 -1.5020958 -1.5010789 -1.5010218 -1.4994117 -1.4993463 -1.4985297 -1.4984597 -1.4967013 -1.4966239 -0.0891330 -0.0744620 0.0580247 0.0616527 0.2358150 0.2546493 0.3055000 0.3204105 0.3985607 0.4180339 0.4302488 0.4501369 0.4545476 0.4584768 0.4853566 0.4894356 0.5367228 0.5404867 0.6511029 0.6544056 0.7019715 0.7157117 0.7351148 0.7432030 0.7895849 0.8141346 0.9005498 0.9265145 1.1370608 1.1561777 1.2233394 1.2685175 1.2909541 1.3182461 1.3392166 1.3786787 1.4335230 1.4543064 1.5319835 1.5564259 1.5734655 1.5819821 1.5942961 1.6284028 1.6492032 1.6832740 1.7059913 1.7199279 1.8207096 1.8567963 1.8984264 1.9214888 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)) : 0.060 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 = 0.2 K= 0.08333 0.13636 0.00000 622 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140973 -6.5140512 -6.5140485 -6.5119964 -6.5119845 -6.5116796 -6.5116734 -6.5045868 -6.5045838 -6.5045603 -6.5044674 -5.7619186 -5.7619136 -3.3037018 -3.3036929 -3.2772334 -3.2772295 -3.2565119 -3.2565103 -1.5164363 -1.5158525 -1.5102774 -1.5100946 -1.5090528 -1.5077683 -1.5055911 -1.5047256 -1.5035383 -1.5032179 -1.5028284 -1.5021028 -1.5020905 -1.5018974 -1.5012571 -1.5010330 -1.4996711 -1.4984055 -1.4975740 -1.4964410 -0.3168407 -0.1581220 -0.0867607 -0.0654413 0.1850340 0.2411168 0.3281829 0.3624405 0.4484042 0.4716253 0.4957703 0.4982539 0.5125019 0.5164829 0.5250552 0.5423616 0.5544954 0.5601604 0.7040532 0.7604227 0.8088342 0.8823639 0.9244841 0.9359381 1.0288998 1.0427534 1.0874168 1.1290624 1.1544752 1.2381708 1.2715673 1.3050813 1.3396079 1.3558190 1.3735339 1.3823833 1.4243735 1.4559340 1.4813725 1.4955409 1.5165825 1.5300482 1.5463991 1.5835415 1.6224820 1.6304075 1.6632890 1.6928001 1.7114882 1.8699149 1.8815411 1.9178794 1.9719498 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 94 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.02222 623 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140954 -6.5140532 -6.5140502 -6.5119953 -6.5119852 -6.5116800 -6.5116733 -6.5045862 -6.5045833 -6.5045600 -6.5044678 -5.7619182 -5.7619132 -3.3037070 -3.3036988 -3.2772329 -3.2772289 -3.2565113 -3.2565094 -1.5164124 -1.5158035 -1.5102682 -1.5100459 -1.5090587 -1.5077852 -1.5056415 -1.5047281 -1.5035239 -1.5032223 -1.5028440 -1.5021089 -1.5020773 -1.5019299 -1.5012713 -1.5010426 -1.4996492 -1.4984274 -1.4975622 -1.4964401 -0.3163091 -0.1576456 -0.0863190 -0.0650015 0.1855786 0.2415992 0.3285288 0.3626571 0.4485219 0.4713890 0.4958988 0.4984332 0.5123325 0.5162609 0.5251321 0.5419260 0.5543582 0.5601879 0.7039400 0.7561349 0.8089828 0.8821985 0.9195138 0.9365552 1.0223656 1.0353116 1.0880880 1.1346983 1.1555177 1.2411602 1.2750308 1.3105616 1.3347470 1.3525169 1.3719344 1.3836043 1.4225422 1.4536802 1.4835311 1.4954661 1.5159500 1.5239989 1.5483427 1.5837464 1.6331525 1.6386133 1.6648292 1.6813507 1.7260065 1.8573116 1.8959205 1.9176612 1.9644256 1.9991163 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.04444 624 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141152 -6.5140979 -6.5140566 -6.5140550 -6.5119957 -6.5119851 -6.5116808 -6.5116734 -6.5045855 -6.5045839 -6.5045605 -6.5044676 -5.7619172 -5.7619123 -3.3037246 -3.3037166 -3.2772310 -3.2772273 -3.2565098 -3.2565083 -1.5163197 -1.5157075 -1.5101440 -1.5099385 -1.5091310 -1.5078369 -1.5056813 -1.5048107 -1.5034990 -1.5031957 -1.5028377 -1.5021342 -1.5020871 -1.5020045 -1.5013183 -1.5010880 -1.4996447 -1.4984225 -1.4975614 -1.4964150 -0.3147150 -0.1562187 -0.0849951 -0.0636837 0.1872103 0.2430439 0.3295547 0.3633034 0.4488644 0.4707053 0.4962366 0.4988986 0.5118587 0.5156147 0.5253389 0.5404644 0.5539867 0.5602355 0.7034552 0.7444830 0.8093883 0.8803139 0.9078343 0.9374859 1.0047641 1.0158062 1.0898317 1.1472554 1.1603647 1.2460772 1.2869670 1.3180551 1.3241730 1.3476495 1.3642295 1.3873278 1.4239861 1.4525029 1.4781164 1.4898927 1.5051361 1.5234805 1.5628088 1.5910790 1.6380474 1.6537139 1.6710785 1.6899314 1.7403932 1.8510722 1.9076745 1.9175363 1.9453243 1.9974380 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 94 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)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.06667 625 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141019 -6.5140586 -6.5140575 -6.5119953 -6.5119845 -6.5116802 -6.5116722 -6.5045840 -6.5045829 -6.5045596 -6.5044681 -5.7619155 -5.7619106 -3.3037535 -3.3037454 -3.2772282 -3.2772245 -3.2565073 -3.2565060 -1.5161584 -1.5155487 -1.5098894 -1.5097307 -1.5092134 -1.5079000 -1.5057512 -1.5048596 -1.5034315 -1.5031479 -1.5028014 -1.5021753 -1.5020899 -1.5020661 -1.5013809 -1.5011514 -1.4996267 -1.4984066 -1.4975402 -1.4964114 -0.3120597 -0.1538460 -0.0827937 -0.0614937 0.1899221 0.2454460 0.3312229 0.3643711 0.4494153 0.4696305 0.4967167 0.4994398 0.5111646 0.5146628 0.5256233 0.5375483 0.5534899 0.5602616 0.7017866 0.7288501 0.8099239 0.8699295 0.8988376 0.9379324 0.9801996 0.9894410 1.0921765 1.1490603 1.1815931 1.2477191 1.2962363 1.3072493 1.3283313 1.3407062 1.3604469 1.3948990 1.4274579 1.4588387 1.4653014 1.4719623 1.5018723 1.5357499 1.5669955 1.6078008 1.6441846 1.6606383 1.6852898 1.7142254 1.7556577 1.8566080 1.9021759 1.9200533 1.9313526 1.9861375 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 95 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.13636 0.08889 626 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141210 -6.5141049 -6.5140632 -6.5140621 -6.5119935 -6.5119824 -6.5116796 -6.5116717 -6.5045818 -6.5045798 -6.5045579 -6.5044684 -5.7619131 -5.7619084 -3.3037926 -3.3037850 -3.2772244 -3.2772206 -3.2565038 -3.2565025 -1.5159227 -1.5153129 -1.5095671 -1.5094478 -1.5092923 -1.5080090 -1.5058385 -1.5049749 -1.5033518 -1.5030605 -1.5027447 -1.5022621 -1.5021290 -1.5020815 -1.5014534 -1.5012406 -1.4995948 -1.4984037 -1.4975097 -1.4963985 -0.3083459 -0.1505366 -0.0797233 -0.0584409 0.1937025 0.2487957 0.3334664 0.3658475 0.4501435 0.4682201 0.4972326 0.4997163 0.5100778 0.5137260 0.5259080 0.5325935 0.5530062 0.5601727 0.6953059 0.7158552 0.8103016 0.8480488 0.8979077 0.9344456 0.9534106 0.9620528 1.0947116 1.1421434 1.2110553 1.2457665 1.2791777 1.3036721 1.3237297 1.3474474 1.3627589 1.4003771 1.4263876 1.4549354 1.4605554 1.4825322 1.5029798 1.5488026 1.5564447 1.6231441 1.6675768 1.6717819 1.6829572 1.7455128 1.7853809 1.8512198 1.8964001 1.9215890 1.9256826 1.9678342 1.9901205 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 96 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.11111 627 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141267 -6.5141127 -6.5140715 -6.5140698 -6.5119930 -6.5119825 -6.5116749 -6.5116741 -6.5045801 -6.5045777 -6.5045563 -6.5044696 -5.7619103 -5.7619057 -3.3038425 -3.3038350 -3.2772197 -3.2772159 -3.2564995 -3.2564984 -1.5156648 -1.5150649 -1.5094620 -1.5092073 -1.5090835 -1.5081762 -1.5059421 -1.5051063 -1.5032601 -1.5029972 -1.5026650 -1.5023770 -1.5022347 -1.5021049 -1.5015551 -1.5013506 -1.4995614 -1.4983815 -1.4974838 -1.4963954 -0.3035775 -0.1463042 -0.0757964 -0.0545404 0.1985344 0.2530790 0.3361800 0.3677224 0.4510021 0.4664819 0.4974723 0.4995194 0.5077515 0.5132765 0.5249371 0.5266330 0.5526154 0.5598133 0.6810534 0.7112168 0.8092191 0.8223865 0.8993813 0.9136596 0.9263194 0.9505164 1.0968379 1.1288336 1.2262747 1.2534262 1.2663845 1.2836838 1.3241658 1.3448567 1.3658572 1.4002267 1.4278603 1.4543453 1.4715788 1.4989286 1.5162781 1.5453315 1.5638006 1.6244599 1.6637569 1.6939012 1.7136124 1.7758583 1.8223362 1.8277470 1.8906025 1.9098828 1.9345164 1.9521856 1.9805376 1.9945056 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) : 0.0 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 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.13333 628 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141312 -6.5141213 -6.5140798 -6.5140760 -6.5119908 -6.5119814 -6.5116739 -6.5116732 -6.5045774 -6.5045738 -6.5045530 -6.5044697 -5.7619069 -5.7619024 -3.3039012 -3.3038937 -3.2772135 -3.2772105 -3.2564943 -3.2564926 -1.5153542 -1.5147867 -1.5095954 -1.5088015 -1.5086833 -1.5083160 -1.5060855 -1.5052539 -1.5031805 -1.5029410 -1.5025730 -1.5024703 -1.5023434 -1.5021281 -1.5016444 -1.5014160 -1.4995382 -1.4983669 -1.4974386 -1.4963406 -0.2977599 -0.1411682 -0.0710302 -0.0498122 0.2043953 0.2582771 0.3392062 0.3699926 0.4519321 0.4643722 0.4964034 0.4984175 0.5028503 0.5123746 0.5186580 0.5264727 0.5523155 0.5590042 0.6658582 0.7102621 0.7913187 0.8110928 0.8824991 0.8913381 0.9095904 0.9503502 1.0959939 1.1116571 1.2190946 1.2387647 1.2705709 1.2921188 1.3123284 1.3337490 1.3696975 1.3989427 1.4308502 1.4593067 1.4916856 1.5163075 1.5340645 1.5420058 1.5870789 1.6109921 1.6608651 1.7247863 1.7522339 1.7946260 1.8038303 1.8567857 1.8779503 1.8947974 1.9384067 1.9462309 1.9747173 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 95 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 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.15556 629 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141356 -6.5141296 -6.5140887 -6.5140863 -6.5119903 -6.5119824 -6.5116730 -6.5116724 -6.5045743 -6.5045723 -6.5045515 -6.5044711 -5.7619031 -5.7618987 -3.3039676 -3.3039606 -3.2772072 -3.2772042 -3.2564885 -3.2564872 -1.5149683 -1.5144519 -1.5097550 -1.5085646 -1.5083084 -1.5081881 -1.5062201 -1.5054165 -1.5031570 -1.5028496 -1.5026333 -1.5024757 -1.5024199 -1.5021491 -1.5017761 -1.5015376 -1.4994962 -1.4983540 -1.4973971 -1.4963358 -0.2909003 -0.1351555 -0.0654493 -0.0442848 0.2112543 0.2643644 0.3423196 0.3726658 0.4528284 0.4617854 0.4854756 0.4956027 0.5009592 0.5096573 0.5173942 0.5263606 0.5520330 0.5575531 0.6536392 0.7102740 0.7644439 0.8062431 0.8509947 0.8675792 0.9120561 0.9515505 1.0799213 1.1038680 1.2072924 1.2174616 1.2667973 1.2874405 1.2986368 1.3510073 1.3756861 1.3923926 1.4310600 1.4676197 1.5169224 1.5284367 1.5408015 1.5546141 1.6000618 1.6232861 1.6628849 1.7421357 1.7843638 1.7906044 1.8037423 1.8490913 1.8780934 1.9074280 1.9395982 1.9472959 1.9730367 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.17778 630 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141379 -6.5141328 -6.5140992 -6.5140926 -6.5119886 -6.5119825 -6.5116712 -6.5116682 -6.5045697 -6.5045692 -6.5045490 -6.5044738 -5.7618988 -5.7618947 -3.3040402 -3.3040339 -3.2772002 -3.2771972 -3.2564822 -3.2564805 -1.5144764 -1.5140965 -1.5099349 -1.5087767 -1.5077373 -1.5076283 -1.5063614 -1.5055342 -1.5031793 -1.5028068 -1.5026606 -1.5024633 -1.5024342 -1.5021048 -1.5018943 -1.5015932 -1.4994367 -1.4983344 -1.4973538 -1.4963620 -0.2830080 -0.1283024 -0.0590853 -0.0379954 0.2190724 0.2713070 0.3452027 0.3757579 0.4533521 0.4586994 0.4654754 0.4934589 0.5005036 0.5076302 0.5178145 0.5257759 0.5515936 0.5554026 0.6451321 0.7104795 0.7392376 0.7954015 0.8197679 0.8501606 0.9164872 0.9522506 1.0546410 1.1004215 1.1894444 1.2038242 1.2577331 1.2727635 1.2813004 1.3670025 1.3836060 1.4042967 1.4322781 1.4740822 1.5191135 1.5349825 1.5516786 1.5723225 1.6232220 1.6514125 1.6712750 1.7301704 1.7805059 1.7943209 1.8186222 1.8556832 1.8653740 1.9297516 1.9416917 1.9684710 1.9724444 1.9907674 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 96 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.20000 631 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141467 -6.5141386 -6.5141057 -6.5141028 -6.5119902 -6.5119840 -6.5116721 -6.5116682 -6.5045709 -6.5045657 -6.5045481 -6.5044771 -5.7618943 -5.7618903 -3.3041178 -3.3041125 -3.2771927 -3.2771909 -3.2564755 -3.2564741 -1.5140412 -1.5137178 -1.5101306 -1.5090013 -1.5071295 -1.5070522 -1.5065094 -1.5056836 -1.5032902 -1.5029754 -1.5026336 -1.5025401 -1.5023828 -1.5021274 -1.5019172 -1.5016468 -1.4994203 -1.4983388 -1.4973419 -1.4964013 -0.2740958 -0.1206593 -0.0519805 -0.0309935 0.2277978 0.2790531 0.3473982 0.3792524 0.4419875 0.4515128 0.4567120 0.4913109 0.4991301 0.5066638 0.5179553 0.5242385 0.5502334 0.5532582 0.6398838 0.7088387 0.7189877 0.7778973 0.7898546 0.8414082 0.9206496 0.9512199 1.0288313 1.0934816 1.1708114 1.1944220 1.2401281 1.2628073 1.2681500 1.3614823 1.3877930 1.4323082 1.4496878 1.4759366 1.5022919 1.5401013 1.5582223 1.6088160 1.6538194 1.6588501 1.6873847 1.7265336 1.7596283 1.7799686 1.8279602 1.8717799 1.8758218 1.9298968 1.9541818 1.9660244 1.9797101 1.9975932 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.22222 632 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141595 -6.5141435 -6.5141189 -6.5141165 -6.5119895 -6.5119838 -6.5116713 -6.5116672 -6.5045695 -6.5045612 -6.5045447 -6.5044783 -5.7618895 -5.7618858 -3.3041996 -3.3041943 -3.2771846 -3.2771833 -3.2564679 -3.2564671 -1.5136125 -1.5133697 -1.5103089 -1.5092588 -1.5067438 -1.5065367 -1.5064258 -1.5058800 -1.5034206 -1.5031703 -1.5027006 -1.5025938 -1.5023100 -1.5021565 -1.5017756 -1.5016170 -1.4993629 -1.4983152 -1.4972899 -1.4963815 -0.2641795 -0.1122950 -0.0441918 -0.0233428 0.2373618 0.2875243 0.3481952 0.3829238 0.4177309 0.4454857 0.4568584 0.4892874 0.4969097 0.5060499 0.5171712 0.5213053 0.5470401 0.5523205 0.6371277 0.6954933 0.7142799 0.7584289 0.7620966 0.8371946 0.9232650 0.9469844 1.0055954 1.0825711 1.1519002 1.1903536 1.2219636 1.2438325 1.2671027 1.3554414 1.3940202 1.4376590 1.4598787 1.4916518 1.5022870 1.5434221 1.5643538 1.6373146 1.6566700 1.6696135 1.7027766 1.7237126 1.7519576 1.7785179 1.8239057 1.8720434 1.8918119 1.9315035 1.9619806 1.9682420 1.9784185 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.24444 633 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141690 -6.5141497 -6.5141315 -6.5141282 -6.5119894 -6.5119836 -6.5116697 -6.5116650 -6.5045679 -6.5045578 -6.5045392 -6.5044810 -5.7618847 -5.7618812 -3.3042841 -3.3042790 -3.2771764 -3.2771754 -3.2564609 -3.2564602 -1.5131994 -1.5130001 -1.5105143 -1.5095265 -1.5069049 -1.5061324 -1.5058638 -1.5057754 -1.5035876 -1.5033578 -1.5029092 -1.5025910 -1.5024435 -1.5019826 -1.5016683 -1.5014481 -1.4992751 -1.4982953 -1.4972398 -1.4963809 -0.2532797 -0.1033058 -0.0357940 -0.0151289 0.2476675 0.2965571 0.3461219 0.3845442 0.3973296 0.4364920 0.4573331 0.4872167 0.4943002 0.5046961 0.5140648 0.5181134 0.5432000 0.5518441 0.6361500 0.6813121 0.7141393 0.7373935 0.7412027 0.8339364 0.9214992 0.9393470 0.9874414 1.0697322 1.1328319 1.1916898 1.2070638 1.2224740 1.2690699 1.3515236 1.4002457 1.4323491 1.4494750 1.5034071 1.5272499 1.5526252 1.5736319 1.6292678 1.6602698 1.6806150 1.6915612 1.7283140 1.7740144 1.7772962 1.8463070 1.8551302 1.8909883 1.9214013 1.9641505 1.9750559 1.9974698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.26667 634 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141801 -6.5141574 -6.5141445 -6.5141387 -6.5119881 -6.5119822 -6.5116702 -6.5116661 -6.5045668 -6.5045557 -6.5045370 -6.5044845 -5.7618799 -5.7618765 -3.3043698 -3.3043636 -3.2771685 -3.2771681 -3.2564540 -3.2564535 -1.5128441 -1.5126852 -1.5106579 -1.5097612 -1.5070761 -1.5063216 -1.5053001 -1.5051583 -1.5037640 -1.5035685 -1.5031318 -1.5027288 -1.5025014 -1.5019144 -1.5014875 -1.5012480 -1.4992279 -1.4982933 -1.4971761 -1.4963840 -0.2414233 -0.0938289 -0.0268861 -0.0064611 0.2585666 0.3056257 0.3381183 0.3740649 0.3949020 0.4246424 0.4574229 0.4843181 0.4916695 0.5013923 0.5089964 0.5158780 0.5392664 0.5513959 0.6363977 0.6707425 0.7110663 0.7179697 0.7294958 0.8297176 0.9102414 0.9328383 0.9742769 1.0573042 1.1151442 1.1916980 1.1989783 1.2031807 1.2727468 1.3469751 1.4016665 1.4189630 1.4551766 1.5112803 1.5269221 1.5677147 1.5883860 1.6291623 1.6569105 1.6623325 1.6758478 1.7511810 1.7715007 1.8124548 1.8330433 1.8777762 1.8889964 1.9106737 1.9559386 1.9691952 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 94 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.28889 635 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141888 -6.5141691 -6.5141564 -6.5141508 -6.5119879 -6.5119829 -6.5116694 -6.5116656 -6.5045659 -6.5045532 -6.5045332 -6.5044869 -5.7618750 -5.7618720 -3.3044536 -3.3044478 -3.2771607 -3.2771604 -3.2564471 -3.2564466 -1.5125117 -1.5123857 -1.5108051 -1.5100055 -1.5072352 -1.5065159 -1.5047189 -1.5045889 -1.5039313 -1.5037204 -1.5033374 -1.5029405 -1.5024704 -1.5019138 -1.5012415 -1.5009990 -1.4991621 -1.4983169 -1.4971180 -1.4964126 -0.2286446 -0.0840618 -0.0175982 0.0025233 0.2697616 0.3103427 0.3266633 0.3654927 0.3985679 0.4102011 0.4563292 0.4793666 0.4890438 0.4967729 0.5046464 0.5136446 0.5351982 0.5508921 0.6374577 0.6634888 0.6979632 0.7093733 0.7259674 0.8233303 0.8928012 0.9268009 0.9631875 1.0468763 1.0998328 1.1770138 1.1888600 1.2094020 1.2769679 1.3374893 1.3934174 1.4212227 1.4629555 1.5159367 1.5185291 1.5712006 1.5897888 1.6279593 1.6433758 1.6592236 1.6829632 1.7374054 1.7998261 1.8089133 1.8404779 1.8781435 1.9045262 1.9210496 1.9497890 1.9687561 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.31111 636 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141870 -6.5141772 -6.5141658 -6.5141608 -6.5119901 -6.5119830 -6.5116683 -6.5116650 -6.5045652 -6.5045509 -6.5045304 -6.5044908 -5.7618704 -5.7618676 -3.3045345 -3.3045286 -3.2771534 -3.2771531 -3.2564406 -3.2564404 -1.5122060 -1.5120979 -1.5108814 -1.5102123 -1.5073612 -1.5067032 -1.5042197 -1.5041785 -1.5039958 -1.5037637 -1.5035293 -1.5031129 -1.5024300 -1.5019255 -1.5009734 -1.5007057 -1.4991062 -1.4983317 -1.4971176 -1.4964235 -0.2149872 -0.0742943 -0.0080981 0.0116577 0.2798427 0.2973854 0.3305213 0.3605500 0.3939064 0.4021133 0.4523771 0.4733275 0.4857071 0.4935452 0.5005244 0.5114728 0.5310237 0.5502702 0.6390613 0.6587030 0.6866591 0.7038671 0.7269130 0.8139625 0.8753546 0.9179010 0.9519202 1.0394836 1.0861304 1.1597614 1.1873373 1.2202572 1.2792007 1.3234882 1.3885917 1.4273751 1.4709942 1.5018061 1.5232403 1.5655067 1.5891938 1.6067288 1.6285787 1.6606565 1.7177631 1.7268655 1.7857520 1.7994515 1.8704060 1.8817763 1.8977815 1.9386301 1.9535980 1.9872119 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 94 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)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.33333 637 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141953 -6.5141808 -6.5141752 -6.5141707 -6.5119894 -6.5119821 -6.5116653 -6.5116629 -6.5045635 -6.5045481 -6.5045276 -6.5044926 -5.7618658 -5.7618634 -3.3046107 -3.3046048 -3.2771458 -3.2771456 -3.2564342 -3.2564337 -1.5119771 -1.5119148 -1.5108731 -1.5103751 -1.5074850 -1.5068301 -1.5042702 -1.5042109 -1.5039162 -1.5036050 -1.5033011 -1.5030840 -1.5023761 -1.5019080 -1.5007041 -1.5004343 -1.4990334 -1.4983371 -1.4970699 -1.4964245 -0.2005116 -0.0649568 0.0014100 0.0207486 0.2732024 0.2959325 0.3375444 0.3573153 0.3781575 0.4036682 0.4447685 0.4687809 0.4816109 0.4911164 0.4967084 0.5097620 0.5269921 0.5495192 0.6409660 0.6554904 0.6803646 0.7009224 0.7291345 0.8015334 0.8605005 0.9056477 0.9397529 1.0358808 1.0714622 1.1488973 1.1904239 1.2328908 1.2728149 1.3146967 1.3858999 1.4326619 1.4778979 1.4893168 1.5229677 1.5544873 1.5820488 1.5911490 1.6254057 1.6613209 1.7017780 1.7576020 1.7758603 1.7845007 1.8730149 1.8809215 1.9079583 1.9400594 1.9698062 1.9988415 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 93 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)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.35556 638 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5141854 -6.5141840 -6.5141770 -6.5119884 -6.5119819 -6.5116636 -6.5116613 -6.5045616 -6.5045435 -6.5045255 -6.5044937 -5.7618616 -5.7618595 -3.3046796 -3.3046757 -3.2771391 -3.2771390 -3.2564281 -3.2564276 -1.5118874 -1.5117224 -1.5108193 -1.5105235 -1.5075990 -1.5069896 -1.5043708 -1.5043120 -1.5040545 -1.5037493 -1.5027688 -1.5026829 -1.5023084 -1.5018732 -1.5004351 -1.5001712 -1.4989574 -1.4983304 -1.4970108 -1.4964327 -0.1852940 -0.0566806 0.0107107 0.0295853 0.2562190 0.3055713 0.3348004 0.3589767 0.3678437 0.4012244 0.4372591 0.4646209 0.4776055 0.4881560 0.4937609 0.5084932 0.5236537 0.5486065 0.6429856 0.6533563 0.6785426 0.7005386 0.7316034 0.7870789 0.8487360 0.8908333 0.9270640 1.0363549 1.0538649 1.1461356 1.1973379 1.2464167 1.2555411 1.3163451 1.3805340 1.4359971 1.4777574 1.4841894 1.5193241 1.5399041 1.5663580 1.5893800 1.6322391 1.6629219 1.6836260 1.7373553 1.7665992 1.8132479 1.8601777 1.8820684 1.9023557 1.9447723 1.9843160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.13636 0.37778 639 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5141931 -6.5141900 -6.5141813 -6.5119847 -6.5119792 -6.5116631 -6.5116553 -6.5045601 -6.5045376 -6.5045232 -6.5044926 -5.7618578 -5.7618561 -3.3047416 -3.3047393 -3.2771324 -3.2771319 -3.2564224 -3.2564218 -1.5118653 -1.5115986 -1.5107233 -1.5105522 -1.5077048 -1.5071133 -1.5045084 -1.5043921 -1.5042065 -1.5038766 -1.5023464 -1.5022661 -1.5021801 -1.5018142 -1.5001762 -1.4999085 -1.4988801 -1.4982851 -1.4969121 -1.4964558 -0.1694368 -0.0503399 0.0196350 0.0379401 0.2417623 0.3131047 0.3217839 0.3573541 0.3728135 0.3936627 0.4338959 0.4589049 0.4745737 0.4848422 0.4913271 0.5066958 0.5220492 0.5475116 0.6449636 0.6522088 0.6797341 0.7025574 0.7336558 0.7723859 0.8394155 0.8746137 0.9150610 1.0337220 1.0407648 1.1501880 1.2072970 1.2323574 1.2624148 1.3220541 1.3707575 1.4371064 1.4678849 1.4835159 1.5179856 1.5286444 1.5502456 1.5959765 1.6419205 1.6648412 1.6658946 1.7156142 1.7495274 1.8296686 1.8493651 1.8834585 1.9027151 1.9385730 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 92 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 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.13636 0.40000 640 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142138 -6.5142013 -6.5141988 -6.5141897 -6.5119863 -6.5119848 -6.5116632 -6.5116529 -6.5045592 -6.5045340 -6.5045227 -6.5044956 -5.7618546 -5.7618533 -3.3047965 -3.3047942 -3.2771278 -3.2771268 -3.2564175 -3.2564173 -1.5119241 -1.5116103 -1.5106784 -1.5104997 -1.5077944 -1.5072549 -1.5046517 -1.5044830 -1.5043705 -1.5040608 -1.5023034 -1.5020933 -1.5018915 -1.5016632 -1.4999024 -1.4996948 -1.4988016 -1.4983468 -1.4968516 -1.4965083 -0.1530772 -0.0469829 0.0281334 0.0455342 0.2313736 0.3032776 0.3186380 0.3557475 0.3786281 0.3892170 0.4339152 0.4520976 0.4720512 0.4813676 0.4891073 0.5034356 0.5228233 0.5462040 0.6467293 0.6519769 0.6823862 0.7069223 0.7343494 0.7595367 0.8313156 0.8582803 0.9054389 1.0127171 1.0483913 1.1587362 1.2093792 1.2195011 1.2783502 1.3257085 1.3603446 1.4333066 1.4540281 1.4799199 1.5184846 1.5233763 1.5429561 1.6049633 1.6451791 1.6524610 1.6685150 1.6964973 1.7344320 1.8151877 1.8575416 1.8664120 1.9017938 1.9626508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.42222 641 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142186 -6.5142090 -6.5142048 -6.5141977 -6.5119860 -6.5119844 -6.5116598 -6.5116522 -6.5045581 -6.5045328 -6.5045204 -6.5044943 -5.7618519 -5.7618509 -3.3048414 -3.3048396 -3.2771235 -3.2771222 -3.2564137 -3.2564133 -1.5119840 -1.5116628 -1.5105456 -1.5104175 -1.5078550 -1.5074148 -1.5047595 -1.5045409 -1.5044968 -1.5041636 -1.5022515 -1.5020050 -1.5015621 -1.5014541 -1.4996936 -1.4995259 -1.4987200 -1.4983820 -1.4968078 -1.4965267 -0.1364009 -0.0475416 0.0362378 0.0519851 0.2255289 0.2865680 0.3179057 0.3521747 0.3768411 0.3990524 0.4345462 0.4459838 0.4691822 0.4774483 0.4872224 0.4992746 0.5252735 0.5446717 0.6481340 0.6524368 0.6854555 0.7133059 0.7320404 0.7512509 0.8226025 0.8435453 0.8999258 0.9919185 1.0588940 1.1689949 1.1877755 1.2330661 1.2948279 1.3201241 1.3574066 1.4222619 1.4385261 1.4754573 1.5134784 1.5266716 1.5490976 1.6111331 1.6317271 1.6529660 1.6675962 1.6892319 1.7224760 1.7969685 1.8477639 1.8679419 1.8909246 1.9760646 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.44444 642 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142166 -6.5142142 -6.5142070 -6.5119846 -6.5119835 -6.5116586 -6.5116551 -6.5045566 -6.5045326 -6.5045205 -6.5044967 -5.7618499 -5.7618491 -3.3048768 -3.3048753 -3.2771201 -3.2771191 -3.2564116 -3.2564108 -1.5120251 -1.5117574 -1.5104860 -1.5103395 -1.5078945 -1.5076309 -1.5048346 -1.5046644 -1.5045968 -1.5043337 -1.5021895 -1.5020013 -1.5013090 -1.5012510 -1.4995387 -1.4994302 -1.4986566 -1.4984314 -1.4967640 -1.4965411 -0.1196628 -0.0524065 0.0438304 0.0567820 0.2240295 0.2711890 0.3152020 0.3433341 0.3819914 0.4106833 0.4320100 0.4439628 0.4657129 0.4725295 0.4858456 0.4953218 0.5284218 0.5428863 0.6491357 0.6532328 0.6885697 0.7185045 0.7289287 0.7484927 0.8115662 0.8324260 0.8995255 0.9723147 1.0717897 1.1617962 1.1857604 1.2468416 1.3030905 1.3153609 1.3600955 1.4093867 1.4219760 1.4678449 1.5123182 1.5356357 1.5600145 1.6037607 1.6289686 1.6430442 1.6635159 1.6984051 1.7143123 1.7793272 1.8323205 1.8702466 1.8883314 1.9624877 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) : 0.0 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 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 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.46667 643 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142220 -6.5142172 -6.5142078 -6.5119859 -6.5119844 -6.5116565 -6.5116524 -6.5045547 -6.5045296 -6.5045202 -6.5044961 -5.7618483 -5.7618480 -3.3048996 -3.3048990 -3.2771178 -3.2771168 -3.2564091 -3.2564087 -1.5120465 -1.5118834 -1.5104370 -1.5102957 -1.5079028 -1.5076650 -1.5048675 -1.5046819 -1.5046483 -1.5044189 -1.5021618 -1.5020052 -1.5011561 -1.5010997 -1.4994229 -1.4993650 -1.4985807 -1.4983837 -1.4967457 -1.4965671 -0.1032139 -0.0612510 0.0504272 0.0594156 0.2260122 0.2582801 0.3127292 0.3344894 0.3898108 0.4209884 0.4265019 0.4461310 0.4620630 0.4664440 0.4850551 0.4924203 0.5316465 0.5408555 0.6497862 0.6539827 0.6917084 0.7148244 0.7348545 0.7481865 0.7995059 0.8253146 0.9037170 0.9550640 1.0867566 1.1415846 1.1973127 1.2588872 1.2903849 1.3311433 1.3597353 1.3975873 1.4105266 1.4570886 1.5177795 1.5444024 1.5721339 1.5911735 1.6223089 1.6348160 1.6645267 1.7053709 1.7156341 1.7626166 1.8205219 1.8642591 1.8979671 1.9470566 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.13636 0.48889 644 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142220 -6.5142155 -6.5142079 -6.5119862 -6.5119839 -6.5116552 -6.5116504 -6.5045524 -6.5045289 -6.5045200 -6.5044944 -5.7618475 -5.7618473 -3.3049112 -3.3049104 -3.2771164 -3.2771156 -3.2564082 -3.2564074 -1.5120395 -1.5119235 -1.5103950 -1.5102706 -1.5078405 -1.5076798 -1.5048478 -1.5046907 -1.5046677 -1.5044135 -1.5021233 -1.5020017 -1.5010633 -1.5010115 -1.4993448 -1.4993211 -1.4985008 -1.4984324 -1.4966951 -1.4966259 -0.0875381 -0.0732655 0.0550240 0.0597948 0.2294612 0.2495307 0.3115226 0.3291208 0.3960008 0.4209467 0.4285828 0.4494122 0.4592918 0.4606557 0.4847329 0.4909296 0.5343493 0.5388241 0.6501136 0.6544191 0.6942909 0.7103232 0.7418719 0.7480201 0.7907625 0.8217232 0.9094907 0.9429355 1.1034992 1.1219547 1.2056918 1.2658181 1.2816223 1.3461382 1.3553173 1.3848819 1.4099389 1.4486488 1.5235419 1.5499842 1.5779308 1.5890322 1.6081332 1.6328750 1.6676667 1.7026174 1.7298673 1.7467379 1.8141196 1.8600479 1.9091660 1.9336576 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 94 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.00000 645 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140970 -6.5140492 -6.5140482 -6.5119955 -6.5119896 -6.5116794 -6.5116702 -6.5045830 -6.5045804 -6.5045672 -6.5044708 -5.7619184 -5.7619137 -3.3037013 -3.3036929 -3.2772335 -3.2772295 -3.2565124 -3.2565094 -1.5164141 -1.5158836 -1.5102745 -1.5101640 -1.5089979 -1.5078141 -1.5055316 -1.5046933 -1.5035159 -1.5032680 -1.5027849 -1.5022687 -1.5020489 -1.5018250 -1.5012933 -1.5010292 -1.4995968 -1.4984423 -1.4975400 -1.4964498 -0.3132810 -0.1718577 -0.0824632 -0.0603079 0.1871734 0.2428429 0.3260187 0.3625145 0.4465926 0.4847147 0.4959247 0.4991706 0.5114534 0.5159607 0.5245227 0.5424136 0.5537196 0.5600449 0.7080107 0.7654332 0.7833578 0.8686132 0.9184030 0.9248690 1.0314923 1.0443592 1.1223598 1.1301490 1.1514251 1.2213110 1.2559620 1.3062956 1.3444046 1.3636470 1.3860626 1.3966389 1.4171165 1.4711609 1.4776151 1.5057382 1.5265032 1.5362512 1.5457945 1.5827391 1.6291450 1.6428106 1.6731690 1.7099700 1.7197950 1.8405030 1.8573626 1.8860695 1.9435044 1.9787821 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.02222 646 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140958 -6.5140508 -6.5140464 -6.5119954 -6.5119854 -6.5116797 -6.5116717 -6.5045830 -6.5045810 -6.5045657 -6.5044698 -5.7619180 -5.7619134 -3.3037065 -3.3036984 -3.2772327 -3.2772289 -3.2565117 -3.2565090 -1.5163834 -1.5158304 -1.5102209 -1.5100994 -1.5089981 -1.5078010 -1.5055723 -1.5047275 -1.5035272 -1.5032277 -1.5027763 -1.5022545 -1.5020483 -1.5018298 -1.5012994 -1.5010302 -1.4996032 -1.4984554 -1.4975390 -1.4964159 -0.3127500 -0.1713730 -0.0820235 -0.0598761 0.1877073 0.2433377 0.3264353 0.3626567 0.4467247 0.4838248 0.4962717 0.4996084 0.5113163 0.5157314 0.5246690 0.5420228 0.5535974 0.5601172 0.7078934 0.7610933 0.7835460 0.8683459 0.9121056 0.9269400 1.0249679 1.0371219 1.1231595 1.1350472 1.1531260 1.2234839 1.2600615 1.3117095 1.3388350 1.3599948 1.3822530 1.3979724 1.4163747 1.4691844 1.4855085 1.4999561 1.5207456 1.5366149 1.5524458 1.5840015 1.6321370 1.6559539 1.6739877 1.6935249 1.7321769 1.8407095 1.8643795 1.8859038 1.9361223 1.9742546 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 94 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.18182 0.04444 647 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141142 -6.5140965 -6.5140529 -6.5140514 -6.5119951 -6.5119866 -6.5116796 -6.5116753 -6.5045834 -6.5045817 -6.5045656 -6.5044707 -5.7619170 -5.7619124 -3.3037242 -3.3037158 -3.2772310 -3.2772274 -3.2565103 -3.2565076 -1.5163050 -1.5157301 -1.5100798 -1.5099894 -1.5090474 -1.5078719 -1.5056223 -1.5048099 -1.5035052 -1.5032084 -1.5027944 -1.5022652 -1.5020857 -1.5019048 -1.5013559 -1.5010895 -1.4995947 -1.4984608 -1.4975363 -1.4964166 -0.3111578 -0.1699197 -0.0807053 -0.0585835 0.1893049 0.2448208 0.3276765 0.3630727 0.4471093 0.4816107 0.4969300 0.5006393 0.5109847 0.5151191 0.5250564 0.5407000 0.5532612 0.5603108 0.7073733 0.7493496 0.7840447 0.8662617 0.8995427 0.9291315 1.0071456 1.0181481 1.1248015 1.1444993 1.1613744 1.2272554 1.2730185 1.3202946 1.3250394 1.3547667 1.3687864 1.4015453 1.4227490 1.4697927 1.4763895 1.4967338 1.5202152 1.5325836 1.5693059 1.5914422 1.6434401 1.6682143 1.6769520 1.6850181 1.7446063 1.8506392 1.8737810 1.8852253 1.9156710 1.9777055 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 95 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.06667 648 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141153 -6.5141009 -6.5140580 -6.5140557 -6.5119947 -6.5119876 -6.5116798 -6.5116745 -6.5045822 -6.5045815 -6.5045664 -6.5044717 -5.7619153 -5.7619108 -3.3037531 -3.3037449 -3.2772283 -3.2772247 -3.2565078 -3.2565058 -1.5161337 -1.5155817 -1.5098663 -1.5097710 -1.5091542 -1.5079591 -1.5056923 -1.5048721 -1.5034445 -1.5031641 -1.5027866 -1.5022686 -1.5021359 -1.5019849 -1.5014189 -1.5011799 -1.4995837 -1.4984471 -1.4975244 -1.4964165 -0.3085057 -0.1675025 -0.0785139 -0.0564361 0.1919596 0.2472877 0.3297229 0.3637383 0.4477313 0.4787147 0.4976437 0.5014146 0.5106039 0.5144102 0.5256033 0.5380408 0.5528141 0.5606076 0.7055535 0.7337108 0.7847525 0.8567098 0.8891807 0.9308972 0.9817088 0.9923348 1.1264494 1.1463475 1.1834346 1.2297647 1.2884430 1.3010978 1.3343939 1.3383441 1.3645977 1.4095364 1.4286835 1.4603009 1.4764451 1.4867730 1.5230215 1.5370946 1.5830212 1.6086539 1.6455843 1.6644711 1.6841730 1.7032765 1.7678051 1.8579247 1.8757393 1.8889919 1.9018873 1.9802648 1.9936083 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= 0.08333 0.18182 0.08889 649 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141213 -6.5141086 -6.5140664 -6.5140635 -6.5119950 -6.5119886 -6.5116804 -6.5116746 -6.5045829 -6.5045805 -6.5045654 -6.5044737 -5.7619131 -5.7619086 -3.3037931 -3.3037853 -3.2772248 -3.2772210 -3.2565046 -3.2565026 -1.5159304 -1.5153969 -1.5095990 -1.5095346 -1.5092665 -1.5081116 -1.5057874 -1.5050197 -1.5033693 -1.5031143 -1.5027602 -1.5022786 -1.5022292 -1.5021105 -1.5015154 -1.5012882 -1.4995611 -1.4984470 -1.4975057 -1.4964535 -0.3047966 -0.1641291 -0.0754579 -0.0534448 0.1956586 0.2507297 0.3325363 0.3646105 0.4485626 0.4754395 0.4984129 0.5010858 0.5096425 0.5144058 0.5261805 0.5335246 0.5523831 0.5609478 0.6987028 0.7208794 0.7854352 0.8361673 0.8868156 0.9312026 0.9527387 0.9637758 1.1267298 1.1426778 1.2096359 1.2337582 1.2713877 1.3052430 1.3195229 1.3409461 1.3664537 1.4113104 1.4338788 1.4571506 1.4758912 1.4941695 1.5210662 1.5483296 1.5834199 1.6195400 1.6560498 1.6650995 1.6920017 1.7362555 1.8019161 1.8350130 1.8793992 1.8895788 1.9148730 1.9698895 1.9731865 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 96 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 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.11111 650 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141253 -6.5141124 -6.5140695 -6.5140691 -6.5119930 -6.5119865 -6.5116791 -6.5116744 -6.5045801 -6.5045773 -6.5045629 -6.5044741 -5.7619102 -5.7619059 -3.3038422 -3.3038348 -3.2772197 -3.2772164 -3.2565001 -3.2564982 -1.5156623 -1.5151075 -1.5094088 -1.5092118 -1.5091491 -1.5082154 -1.5058916 -1.5051425 -1.5032774 -1.5030496 -1.5026910 -1.5023222 -1.5022693 -1.5021760 -1.5015851 -1.5013798 -1.4995419 -1.4984309 -1.4974707 -1.4964207 -0.3000342 -0.1598110 -0.0715495 -0.0496252 0.2003839 0.2551356 0.3360576 0.3656334 0.4495671 0.4718742 0.4991322 0.4994770 0.5072512 0.5153100 0.5256930 0.5279965 0.5520465 0.5612449 0.6841619 0.7162511 0.7851432 0.8113307 0.8880951 0.9158523 0.9278405 0.9439630 1.1212452 1.1377081 1.2172632 1.2457451 1.2623573 1.2859400 1.3215937 1.3362912 1.3689357 1.4091016 1.4431773 1.4625103 1.4778283 1.5096668 1.5239706 1.5638505 1.5780719 1.6086600 1.6650229 1.6900459 1.7151883 1.7696248 1.8061496 1.8399389 1.8758952 1.8843411 1.9277658 1.9506202 1.9696312 1.9918559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.13333 651 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141317 -6.5141211 -6.5140802 -6.5140782 -6.5119898 -6.5119850 -6.5116779 -6.5116739 -6.5045761 -6.5045734 -6.5045583 -6.5044746 -5.7619068 -5.7619026 -3.3039011 -3.3038943 -3.2772140 -3.2772108 -3.2564948 -3.2564932 -1.5153473 -1.5148300 -1.5095595 -1.5087974 -1.5087168 -1.5083941 -1.5060515 -1.5052948 -1.5031732 -1.5029789 -1.5026237 -1.5024370 -1.5022749 -1.5022209 -1.5016967 -1.5014800 -1.4994964 -1.4984180 -1.4974231 -1.4964158 -0.2942241 -0.1545653 -0.0668079 -0.0450007 0.2061100 0.2604891 0.3401881 0.3667425 0.4506858 0.4679524 0.4955854 0.4994491 0.5033816 0.5149105 0.5203740 0.5276552 0.5518005 0.5613774 0.6685597 0.7153320 0.7758410 0.7940337 0.8827227 0.8886918 0.9032739 0.9433960 1.1055626 1.1347124 1.2117226 1.2315916 1.2637115 1.2978371 1.3056228 1.3309325 1.3716211 1.4127357 1.4460957 1.4727121 1.4905059 1.5117053 1.5399225 1.5723038 1.5890841 1.5981589 1.6729516 1.7166492 1.7484217 1.7822541 1.7971573 1.8645381 1.8691063 1.8842907 1.9240530 1.9421180 1.9588253 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)) : 0.020 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 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.15556 652 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141343 -6.5141286 -6.5140883 -6.5140864 -6.5119888 -6.5119835 -6.5116746 -6.5116706 -6.5045737 -6.5045691 -6.5045541 -6.5044759 -5.7619029 -5.7618989 -3.3039673 -3.3039609 -3.2772073 -3.2772045 -3.2564889 -3.2564869 -1.5149602 -1.5144754 -1.5097264 -1.5085916 -1.5083043 -1.5082142 -1.5061781 -1.5054212 -1.5031655 -1.5028759 -1.5026166 -1.5024902 -1.5023492 -1.5021701 -1.5018073 -1.5015374 -1.4994643 -1.4983971 -1.4973713 -1.4963877 -0.2873737 -0.1484149 -0.0612580 -0.0396031 0.2128051 0.2667701 0.3447584 0.3678834 0.4518184 0.4635522 0.4847768 0.4971905 0.5017311 0.5110459 0.5196995 0.5276419 0.5515966 0.5612363 0.6558410 0.7153635 0.7523076 0.7910083 0.8518410 0.8652150 0.9002446 0.9455654 1.0831266 1.1300617 1.1996294 1.2190980 1.2564790 1.2809103 1.3017405 1.3513630 1.3768463 1.4073504 1.4498848 1.4833384 1.5056395 1.5097550 1.5528721 1.5751180 1.5970011 1.6287736 1.6772943 1.7233589 1.7730320 1.7914325 1.8081429 1.8534386 1.8595399 1.9118426 1.9189130 1.9493287 1.9523533 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.17778 653 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141370 -6.5141324 -6.5140983 -6.5140940 -6.5119906 -6.5119855 -6.5116722 -6.5116685 -6.5045746 -6.5045666 -6.5045501 -6.5044783 -5.7618987 -5.7618949 -3.3040391 -3.3040347 -3.2771997 -3.2771978 -3.2564826 -3.2564810 -1.5144556 -1.5140875 -1.5099283 -1.5088485 -1.5077326 -1.5076270 -1.5063035 -1.5055625 -1.5032332 -1.5027856 -1.5026746 -1.5025387 -1.5024010 -1.5020760 -1.5019979 -1.5016048 -1.4994039 -1.4983619 -1.4973777 -1.4964208 -0.2794929 -0.1413909 -0.0549329 -0.0334724 0.2204254 0.2739520 0.3494341 0.3690684 0.4525737 0.4586659 0.4662796 0.4942763 0.5012288 0.5084684 0.5200066 0.5267634 0.5514122 0.5607264 0.6468493 0.7148675 0.7292587 0.7881890 0.8206768 0.8398659 0.9040134 0.9475165 1.0576710 1.1206656 1.1824614 1.2135468 1.2518737 1.2589988 1.2857519 1.3693446 1.3930210 1.4070585 1.4511728 1.4825229 1.4981734 1.5317786 1.5649699 1.5820158 1.6247209 1.6586087 1.6809787 1.7118785 1.7821042 1.8060060 1.8152915 1.8494781 1.8553615 1.9142840 1.9324950 1.9596549 1.9692539 1.9950420 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.20000 654 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141460 -6.5141385 -6.5141052 -6.5141033 -6.5119888 -6.5119833 -6.5116690 -6.5116657 -6.5045712 -6.5045611 -6.5045454 -6.5044785 -5.7618941 -5.7618905 -3.3041171 -3.3041127 -3.2771917 -3.2771903 -3.2564752 -3.2564738 -1.5140333 -1.5137120 -1.5100999 -1.5090614 -1.5071057 -1.5070432 -1.5064477 -1.5056999 -1.5033296 -1.5029448 -1.5026435 -1.5025372 -1.5023129 -1.5021449 -1.5018939 -1.5016268 -1.4993456 -1.4983177 -1.4972595 -1.4964095 -0.2705940 -0.1335360 -0.0478773 -0.0266653 0.2289152 0.2820018 0.3534621 0.3705342 0.4435566 0.4502390 0.4559157 0.4915222 0.4996834 0.5074665 0.5197424 0.5244983 0.5512217 0.5597639 0.6412031 0.7040242 0.7195051 0.7799396 0.7910077 0.8220066 0.9080261 0.9480471 1.0319187 1.1063260 1.1636968 1.2123463 1.2378574 1.2495352 1.2701236 1.3645485 1.3929489 1.4407163 1.4550715 1.4657318 1.5038331 1.5440185 1.5761992 1.6060154 1.6421127 1.6753351 1.6883974 1.7149617 1.7760557 1.7951500 1.8142070 1.8603735 1.8739551 1.9203655 1.9423309 1.9623975 1.9784357 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.22222 655 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141442 -6.5141211 -6.5141170 -6.5119899 -6.5119847 -6.5116701 -6.5116651 -6.5045720 -6.5045587 -6.5045424 -6.5044806 -5.7618895 -5.7618859 -3.3042001 -3.3041947 -3.2771839 -3.2771834 -3.2564685 -3.2564671 -1.5136108 -1.5133701 -1.5103020 -1.5093437 -1.5067102 -1.5065261 -1.5063921 -1.5059009 -1.5034812 -1.5031512 -1.5028402 -1.5025103 -1.5023238 -1.5021594 -1.5017524 -1.5016153 -1.4992997 -1.4983290 -1.4972214 -1.4964162 -0.2606937 -0.1249085 -0.0401532 -0.0192536 0.2381979 0.2908711 0.3551707 0.3729457 0.4202473 0.4422379 0.4564611 0.4888174 0.4973228 0.5068698 0.5181103 0.5211635 0.5510034 0.5582176 0.6381400 0.6872235 0.7194330 0.7635254 0.7648751 0.8140082 0.9109732 0.9455628 1.0084296 1.0893905 1.1437486 1.2135599 1.2198667 1.2455451 1.2579635 1.3544750 1.3946944 1.4296030 1.4631958 1.4900377 1.5139706 1.5503264 1.5778776 1.6301959 1.6486864 1.6797787 1.7030750 1.7242151 1.7713298 1.7813881 1.8185728 1.8683242 1.8866626 1.9320274 1.9530601 1.9604958 1.9827785 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) : 0.0 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 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.24444 656 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141698 -6.5141502 -6.5141348 -6.5141312 -6.5119891 -6.5119859 -6.5116663 -6.5116644 -6.5045698 -6.5045563 -6.5045383 -6.5044830 -5.7618846 -5.7618813 -3.3042846 -3.3042796 -3.2771762 -3.2771755 -3.2564614 -3.2564606 -1.5131575 -1.5129906 -1.5104970 -1.5096000 -1.5068614 -1.5061589 -1.5058793 -1.5058122 -1.5036441 -1.5033655 -1.5030717 -1.5025436 -1.5024509 -1.5020018 -1.5015851 -1.5014489 -1.4992593 -1.4983279 -1.4971756 -1.4964068 -0.2498131 -0.1155890 -0.0318421 -0.0113320 0.2481665 0.3004878 0.3518246 0.3766814 0.3991911 0.4315991 0.4572718 0.4859584 0.4946366 0.5054370 0.5136660 0.5187482 0.5506786 0.5559097 0.6369257 0.6738829 0.7191808 0.7392244 0.7489344 0.8109420 0.9112594 0.9383481 0.9899935 1.0723575 1.1237683 1.2011415 1.2199486 1.2319529 1.2566950 1.3447358 1.3902491 1.4174750 1.4684312 1.5104109 1.5278765 1.5623932 1.5766223 1.6279072 1.6683307 1.6768000 1.7096805 1.7298183 1.7659764 1.7806736 1.8505347 1.8619833 1.8895726 1.9236959 1.9605598 1.9785541 1.9918667 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.26667 657 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141810 -6.5141592 -6.5141468 -6.5141457 -6.5119892 -6.5119865 -6.5116658 -6.5116646 -6.5045694 -6.5045526 -6.5045350 -6.5044862 -5.7618798 -5.7618767 -3.3043699 -3.3043649 -3.2771683 -3.2771678 -3.2564544 -3.2564538 -1.5127868 -1.5126528 -1.5106806 -1.5098539 -1.5070371 -1.5063543 -1.5053025 -1.5052178 -1.5038207 -1.5035773 -1.5032539 -1.5027491 -1.5024420 -1.5019370 -1.5014039 -1.5012209 -1.4992106 -1.4983326 -1.4971238 -1.4964430 -0.2379799 -0.1056921 -0.0230552 -0.0030209 0.2586504 0.3106900 0.3404385 0.3787118 0.3870651 0.4185795 0.4577227 0.4823512 0.4918764 0.5020568 0.5087081 0.5165443 0.5500169 0.5528401 0.6369897 0.6644064 0.7132694 0.7220802 0.7378510 0.8087734 0.9058262 0.9279251 0.9774771 1.0566448 1.1056503 1.1883954 1.2084867 1.2309111 1.2598227 1.3334168 1.3777496 1.4195998 1.4749517 1.5117365 1.5326624 1.5610533 1.5985477 1.6347161 1.6563313 1.6744842 1.7082225 1.7376835 1.7596936 1.8115355 1.8438678 1.8844980 1.9013023 1.9114309 1.9594532 1.9742692 1.9918567 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.28889 658 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141856 -6.5141662 -6.5141559 -6.5141530 -6.5119902 -6.5119860 -6.5116653 -6.5116635 -6.5045683 -6.5045507 -6.5045332 -6.5044899 -5.7618750 -5.7618721 -3.3044539 -3.3044478 -3.2771607 -3.2771603 -3.2564478 -3.2564468 -1.5124449 -1.5123213 -1.5108262 -1.5100585 -1.5071891 -1.5065343 -1.5047009 -1.5045738 -1.5039945 -1.5037180 -1.5034463 -1.5029375 -1.5024095 -1.5019330 -1.5011640 -1.5009439 -1.4991537 -1.4983366 -1.4971241 -1.4964766 -0.2252286 -0.0953811 -0.0139463 0.0055308 0.2692897 0.3186042 0.3247975 0.3728123 0.3885700 0.4045429 0.4571983 0.4772533 0.4889980 0.4974990 0.5044982 0.5139857 0.5474951 0.5505533 0.6379259 0.6582369 0.6985801 0.7145858 0.7341967 0.8056711 0.8927558 0.9186228 0.9682009 1.0427591 1.0910959 1.1788696 1.1888379 1.2395239 1.2628748 1.3185510 1.3698210 1.4263363 1.4812754 1.4988091 1.5385484 1.5550333 1.6099153 1.6260885 1.6702671 1.6778389 1.6900975 1.7258170 1.7906914 1.8181200 1.8432029 1.8883824 1.9119050 1.9320591 1.9591504 1.9667737 1.9885471 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 94 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.31111 659 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141908 -6.5141749 -6.5141665 -6.5141634 -6.5119892 -6.5119859 -6.5116643 -6.5116615 -6.5045678 -6.5045474 -6.5045301 -6.5044910 -5.7618702 -5.7618677 -3.3045339 -3.3045290 -3.2771531 -3.2771525 -3.2564409 -3.2564402 -1.5121543 -1.5120551 -1.5108892 -1.5102652 -1.5073329 -1.5066889 -1.5042387 -1.5041749 -1.5040172 -1.5037683 -1.5036441 -1.5031273 -1.5023619 -1.5019346 -1.5008986 -1.5006674 -1.4990854 -1.4983622 -1.4970627 -1.4964845 -0.2116061 -0.0848980 -0.0047250 0.0141464 0.2785180 0.3017670 0.3330738 0.3655928 0.3845938 0.3983971 0.4541948 0.4713753 0.4855755 0.4939351 0.5001668 0.5112876 0.5429184 0.5495736 0.6394018 0.6545228 0.6866891 0.7090951 0.7345023 0.8005046 0.8770241 0.9088773 0.9593086 1.0311078 1.0805913 1.1636967 1.1802932 1.2472077 1.2629183 1.3063615 1.3664275 1.4340010 1.4785276 1.4896448 1.5395228 1.5533738 1.5972583 1.6236511 1.6622452 1.6710485 1.7080483 1.7297787 1.7885362 1.8164369 1.8637622 1.8877658 1.9197741 1.9385622 1.9582103 1.9754428 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.18182 0.33333 660 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141806 -6.5141717 -6.5141703 -6.5119876 -6.5119842 -6.5116638 -6.5116604 -6.5045665 -6.5045452 -6.5045274 -6.5044919 -5.7618658 -5.7618635 -3.3046102 -3.3046050 -3.2771462 -3.2771455 -3.2564345 -3.2564337 -1.5119683 -1.5118475 -1.5108648 -1.5104133 -1.5074481 -1.5068502 -1.5043139 -1.5041542 -1.5039783 -1.5035672 -1.5033200 -1.5030981 -1.5023086 -1.5019180 -1.5006412 -1.5004014 -1.4990151 -1.4983718 -1.4969950 -1.4964851 -0.1971724 -0.0746040 0.0043311 0.0226378 0.2738109 0.2968937 0.3403617 0.3578031 0.3746319 0.4010465 0.4470451 0.4670138 0.4813928 0.4913787 0.4958797 0.5089009 0.5380059 0.5486334 0.6412024 0.6523688 0.6794421 0.7060964 0.7357645 0.7925503 0.8634482 0.8967529 0.9493457 1.0227084 1.0722909 1.1467750 1.1816781 1.2402742 1.2678798 1.3045982 1.3630897 1.4408506 1.4646092 1.4905586 1.5319096 1.5549516 1.5869514 1.6128890 1.6593114 1.6679708 1.6920285 1.7648476 1.7797831 1.8052248 1.8781850 1.9029648 1.9084499 1.9369828 1.9587970 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 93 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 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.18182 0.35556 661 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5141899 -6.5141785 -6.5141768 -6.5119842 -6.5119811 -6.5116622 -6.5116589 -6.5045634 -6.5045400 -6.5045245 -6.5044920 -5.7618615 -5.7618596 -3.3046796 -3.3046759 -3.2771393 -3.2771384 -3.2564281 -3.2564277 -1.5118391 -1.5116595 -1.5108345 -1.5105380 -1.5075716 -1.5070149 -1.5044486 -1.5042748 -1.5041472 -1.5036890 -1.5027735 -1.5026824 -1.5022337 -1.5018094 -1.5003780 -1.5001367 -1.4989400 -1.4983768 -1.4969299 -1.4964813 -0.1820085 -0.0650487 0.0128938 0.0308240 0.2573023 0.3049925 0.3309739 0.3624050 0.3682895 0.4021159 0.4382125 0.4633746 0.4770745 0.4887557 0.4924296 0.5071669 0.5333586 0.5475479 0.6431152 0.6511602 0.6764452 0.7055800 0.7368314 0.7820202 0.8538733 0.8824420 0.9380935 1.0186350 1.0622699 1.1361922 1.1876750 1.2205785 1.2796828 1.3103026 1.3563517 1.4436020 1.4575977 1.4848699 1.5233434 1.5537310 1.5827591 1.5998472 1.6616357 1.6662381 1.6803188 1.7469005 1.7876031 1.8200626 1.8806180 1.8908734 1.9101998 1.9365419 1.9726804 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 93 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= 0.08333 0.18182 0.37778 662 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142069 -6.5141940 -6.5141931 -6.5141855 -6.5119858 -6.5119817 -6.5116614 -6.5116580 -6.5045621 -6.5045371 -6.5045245 -6.5044934 -5.7618578 -5.7618562 -3.3047425 -3.3047398 -3.2771334 -3.2771324 -3.2564227 -3.2564224 -1.5118415 -1.5115506 -1.5107877 -1.5106033 -1.5076762 -1.5071735 -1.5045711 -1.5043811 -1.5043107 -1.5039159 -1.5023823 -1.5023236 -1.5021204 -1.5017653 -1.5001503 -1.4999073 -1.4988669 -1.4983735 -1.4969035 -1.4965035 -0.1662208 -0.0570434 0.0206833 0.0385295 0.2425588 0.3079959 0.3186551 0.3629804 0.3747378 0.3982117 0.4326756 0.4583406 0.4737073 0.4857236 0.4899036 0.5058963 0.5294808 0.5462689 0.6449531 0.6506595 0.6765023 0.7071487 0.7370472 0.7704668 0.8479080 0.8669363 0.9266222 1.0191074 1.0477803 1.1342253 1.1960070 1.1990539 1.2929879 1.3179095 1.3461206 1.4407506 1.4568358 1.4735278 1.5166472 1.5561457 1.5657013 1.6045243 1.6503248 1.6658983 1.6843165 1.7282253 1.7702894 1.8469076 1.8641316 1.8906445 1.9102050 1.9332015 1.9998310 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 92 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 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.18182 0.40000 663 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142134 -6.5142016 -6.5141985 -6.5141871 -6.5119858 -6.5119834 -6.5116603 -6.5116558 -6.5045607 -6.5045347 -6.5045227 -6.5044946 -5.7618545 -5.7618533 -3.3047959 -3.3047944 -3.2771278 -3.2771272 -3.2564181 -3.2564171 -1.5119030 -1.5115675 -1.5107066 -1.5105560 -1.5077607 -1.5072358 -1.5046952 -1.5044683 -1.5044383 -1.5040326 -1.5022508 -1.5020439 -1.5018782 -1.5016349 -1.4998937 -1.4996981 -1.4988604 -1.4983626 -1.4968570 -1.4965171 -0.1499534 -0.0516822 0.0276802 0.0455097 0.2315745 0.2928655 0.3210864 0.3606065 0.3847561 0.3921225 0.4318419 0.4521115 0.4711537 0.4825016 0.4879059 0.5042996 0.5270478 0.5447699 0.6465243 0.6508738 0.6782525 0.7102020 0.7358962 0.7603669 0.8429478 0.8521980 0.9169794 1.0232357 1.0301783 1.1388674 1.1754981 1.2089596 1.3051258 1.3195522 1.3415672 1.4313180 1.4564945 1.4630328 1.5143925 1.5447950 1.5646433 1.6138082 1.6340583 1.6658997 1.6912362 1.7157826 1.7535260 1.8398492 1.8691039 1.8729436 1.9044889 1.9626429 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.42222 664 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142098 -6.5142075 -6.5141997 -6.5119879 -6.5119846 -6.5116607 -6.5116574 -6.5045598 -6.5045345 -6.5045233 -6.5044933 -5.7618518 -5.7618510 -3.3048411 -3.3048406 -3.2771243 -3.2771224 -3.2564144 -3.2564131 -1.5119687 -1.5116541 -1.5106337 -1.5104921 -1.5078373 -1.5074350 -1.5048130 -1.5045862 -1.5045355 -1.5042111 -1.5022147 -1.5019837 -1.5015626 -1.5014438 -1.4997197 -1.4995553 -1.4987818 -1.4984052 -1.4968196 -1.4965547 -0.1334034 -0.0501423 0.0342121 0.0513465 0.2247978 0.2763309 0.3222215 0.3578831 0.3820367 0.4008744 0.4327113 0.4464408 0.4684985 0.4790384 0.4863832 0.5016351 0.5265838 0.5430303 0.6476819 0.6516750 0.6806277 0.7131312 0.7339177 0.7540280 0.8318695 0.8441783 0.9115368 1.0099101 1.0321500 1.1427324 1.1588616 1.2220636 1.2994838 1.3258759 1.3496059 1.4150490 1.4484345 1.4618690 1.5153232 1.5297205 1.5746267 1.6123453 1.6280953 1.6627006 1.6891645 1.7192302 1.7387911 1.8220174 1.8543039 1.8798127 1.8943226 1.9828666 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)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.18182 0.44444 665 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142128 -6.5142121 -6.5142051 -6.5119866 -6.5119839 -6.5116599 -6.5116571 -6.5045590 -6.5045319 -6.5045213 -6.5044930 -5.7618498 -5.7618492 -3.3048761 -3.3048750 -3.2771207 -3.2771191 -3.2564109 -3.2564101 -1.5120033 -1.5117263 -1.5105482 -1.5104161 -1.5078667 -1.5075644 -1.5048772 -1.5046603 -1.5045706 -1.5042850 -1.5021636 -1.5019379 -1.5013073 -1.5012440 -1.4995603 -1.4994278 -1.4987048 -1.4984490 -1.4967677 -1.4965713 -0.1168440 -0.0531622 0.0406164 0.0554642 0.2219571 0.2618194 0.3210386 0.3509133 0.3836481 0.4120043 0.4315910 0.4442168 0.4653733 0.4750853 0.4854288 0.4981428 0.5278339 0.5410559 0.6484823 0.6527042 0.6830968 0.7125097 0.7350567 0.7514485 0.8176753 0.8394947 0.9117648 0.9909791 1.0430063 1.1274605 1.1644680 1.2352726 1.2830521 1.3403680 1.3600632 1.3982518 1.4343961 1.4635241 1.5096955 1.5299937 1.5842732 1.5995167 1.6327520 1.6551982 1.6865071 1.7268603 1.7321709 1.8052099 1.8369029 1.8773571 1.8985712 1.9726458 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) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.18182 0.46667 666 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142222 -6.5142220 -6.5142158 -6.5142087 -6.5119842 -6.5119830 -6.5116593 -6.5116546 -6.5045551 -6.5045293 -6.5045212 -6.5044918 -5.7618483 -5.7618480 -3.3048992 -3.3048989 -3.2771178 -3.2771169 -3.2564090 -3.2564076 -1.5120117 -1.5118513 -1.5105046 -1.5103652 -1.5078677 -1.5076877 -1.5048674 -1.5046989 -1.5046228 -1.5043737 -1.5020893 -1.5019297 -1.5011550 -1.5010812 -1.4994232 -1.4993597 -1.4986010 -1.4984600 -1.4967117 -1.4965809 -0.1006562 -0.0606252 0.0466809 0.0573410 0.2221525 0.2503816 0.3196377 0.3427140 0.3891933 0.4203716 0.4284709 0.4462299 0.4621251 0.4705358 0.4850068 0.4948733 0.5300171 0.5388903 0.6490120 0.6535921 0.6854135 0.7085390 0.7404007 0.7507702 0.8052508 0.8350965 0.9168541 0.9739525 1.0563620 1.1078888 1.1755718 1.2463891 1.2679670 1.3550807 1.3667752 1.3866234 1.4206614 1.4596381 1.5073131 1.5359497 1.5817780 1.6000460 1.6329657 1.6469231 1.6881818 1.7192152 1.7462804 1.7901965 1.8223384 1.8698579 1.9109850 1.9588405 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)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.18182 0.48889 667 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142254 -6.5142227 -6.5142165 -6.5142102 -6.5119869 -6.5119847 -6.5116568 -6.5116534 -6.5045561 -6.5045301 -6.5045201 -6.5044947 -5.7618475 -5.7618473 -3.3049114 -3.3049105 -3.2771165 -3.2771164 -3.2564078 -3.2564076 -1.5120612 -1.5119061 -1.5104850 -1.5103026 -1.5078461 -1.5076838 -1.5049076 -1.5047450 -1.5046539 -1.5044346 -1.5020796 -1.5019504 -1.5010755 -1.5010092 -1.4993677 -1.4993272 -1.4985702 -1.4985180 -1.4966744 -1.4966079 -0.0853766 -0.0717025 0.0513265 0.0570313 0.2236721 0.2433954 0.3190877 0.3373872 0.3938356 0.4210950 0.4297008 0.4492959 0.4597754 0.4664969 0.4849334 0.4929022 0.5321937 0.5368597 0.6492789 0.6540958 0.6870807 0.7052425 0.7456653 0.7503567 0.7973763 0.8322871 0.9231056 0.9620139 1.0717479 1.0892233 1.1837019 1.2507997 1.2605096 1.3626024 1.3716502 1.3815810 1.4117913 1.4539298 1.5093174 1.5396955 1.5752510 1.6064134 1.6317982 1.6401755 1.6915099 1.7146947 1.7601342 1.7770705 1.8134195 1.8655051 1.9230699 1.9460254 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 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 1163.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.22727 0.00000 668 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140877 -6.5140474 -6.5140433 -6.5119932 -6.5119820 -6.5116762 -6.5116723 -6.5045805 -6.5045739 -6.5045630 -6.5044715 -5.7619180 -5.7619139 -3.3036993 -3.3036922 -3.2772320 -3.2772298 -3.2565120 -3.2565088 -1.5163743 -1.5157985 -1.5102395 -1.5101011 -1.5088967 -1.5078176 -1.5054749 -1.5047184 -1.5034997 -1.5032149 -1.5027204 -1.5022726 -1.5019384 -1.5017274 -1.5013513 -1.5010045 -1.4995276 -1.4984587 -1.4974602 -1.4964024 -0.3087188 -0.1857865 -0.0786632 -0.0557570 0.1891466 0.2467694 0.3168823 0.3730277 0.4426110 0.4949943 0.4962590 0.5002153 0.5102480 0.5152566 0.5249006 0.5424767 0.5528335 0.5596759 0.7131107 0.7622496 0.7717544 0.8519361 0.9094152 0.9124902 1.0339204 1.0459047 1.1287823 1.1465182 1.1620552 1.2044804 1.2446079 1.3090480 1.3489580 1.3726617 1.3998499 1.4068135 1.4105680 1.4737516 1.4889442 1.5109724 1.5230407 1.5424969 1.5659231 1.5854103 1.6406505 1.6600437 1.6753830 1.7226974 1.7321868 1.8179548 1.8334606 1.8553304 1.9163687 1.9521896 1.9845353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.02222 669 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140954 -6.5140500 -6.5140460 -6.5119925 -6.5119839 -6.5116733 -6.5116712 -6.5045785 -6.5045752 -6.5045632 -6.5044737 -5.7619177 -5.7619136 -3.3037062 -3.3036984 -3.2772318 -3.2772290 -3.2565117 -3.2565084 -1.5163283 -1.5158404 -1.5102071 -1.5100901 -1.5089297 -1.5078599 -1.5055037 -1.5047335 -1.5034871 -1.5032086 -1.5027070 -1.5022625 -1.5019976 -1.5017559 -1.5013575 -1.5010434 -1.4995261 -1.4984554 -1.4974505 -1.4964592 -0.3081887 -0.1852941 -0.0782248 -0.0553328 0.1896687 0.2472732 0.3173192 0.3731339 0.4427419 0.4924491 0.4973205 0.5011907 0.5102517 0.5150574 0.5251392 0.5421315 0.5527282 0.5597957 0.7129873 0.7622575 0.7675493 0.8516733 0.9019619 0.9157335 1.0273992 1.0388883 1.1322977 1.1494164 1.1635056 1.2058254 1.2489690 1.3141915 1.3430499 1.3677830 1.3924027 1.4073845 1.4146584 1.4772040 1.4924622 1.4996494 1.5244503 1.5505166 1.5679833 1.5890647 1.6356359 1.6720037 1.6743156 1.7104113 1.7385583 1.8273610 1.8371376 1.8551854 1.9071470 1.9499002 1.9957614 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) : 0.0 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 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.04444 670 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5140988 -6.5140533 -6.5140527 -6.5119938 -6.5119852 -6.5116744 -6.5116736 -6.5045809 -6.5045769 -6.5045629 -6.5044754 -5.7619168 -5.7619126 -3.3037239 -3.3037165 -3.2772304 -3.2772274 -3.2565102 -3.2565073 -1.5162509 -1.5157427 -1.5101019 -1.5099868 -1.5089901 -1.5079469 -1.5055636 -1.5048401 -1.5034921 -1.5031890 -1.5027207 -1.5022716 -1.5020781 -1.5018360 -1.5014033 -1.5011261 -1.4995335 -1.4984873 -1.4974446 -1.4964620 -0.3065991 -0.1838185 -0.0769111 -0.0540616 0.1912326 0.2487828 0.3186260 0.3734406 0.4431317 0.4887055 0.4980100 0.5024409 0.5104494 0.5146208 0.5258065 0.5409665 0.5524374 0.5601761 0.7124217 0.7551835 0.7632928 0.8498544 0.8887873 0.9184266 1.0094693 1.0204552 1.1370698 1.1611536 1.1672226 1.2086188 1.2620607 1.3223290 1.3270315 1.3628130 1.3738345 1.4101243 1.4265982 1.4669036 1.4901491 1.5042852 1.5322966 1.5484569 1.5827157 1.5947292 1.6455369 1.6619286 1.6859082 1.6974157 1.7540703 1.8388057 1.8526702 1.8551539 1.8855797 1.9562176 1.9938267 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.06667 671 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5141007 -6.5140575 -6.5140566 -6.5119912 -6.5119870 -6.5116733 -6.5116727 -6.5045786 -6.5045756 -6.5045622 -6.5044755 -5.7619151 -5.7619110 -3.3037528 -3.3037449 -3.2772276 -3.2772247 -3.2565077 -3.2565049 -1.5160738 -1.5155761 -1.5098484 -1.5097786 -1.5090979 -1.5080242 -1.5056370 -1.5048896 -1.5033828 -1.5031505 -1.5027213 -1.5022821 -1.5020913 -1.5019152 -1.5014590 -1.5011969 -1.4995044 -1.4984769 -1.4974296 -1.4964652 -0.3039512 -0.1813632 -0.0747265 -0.0519503 0.1938308 0.2512941 0.3207892 0.3739154 0.4437603 0.4846549 0.4986861 0.5022645 0.5104369 0.5147746 0.5267657 0.5385971 0.5520587 0.5608257 0.7104069 0.7397054 0.7638563 0.8419380 0.8766983 0.9208085 0.9836860 0.9951235 1.1373318 1.1684527 1.1852922 1.2119695 1.2795227 1.2989364 1.3354902 1.3444671 1.3687554 1.4184276 1.4329712 1.4545330 1.4960316 1.5031471 1.5415965 1.5451563 1.5968269 1.6101498 1.6442384 1.6584858 1.6939866 1.7016834 1.7833519 1.8378369 1.8481285 1.8577566 1.8937621 1.9641065 1.9705956 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.08889 672 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141202 -6.5141074 -6.5140649 -6.5140636 -6.5119912 -6.5119834 -6.5116735 -6.5116706 -6.5045780 -6.5045732 -6.5045576 -6.5044761 -5.7619128 -5.7619088 -3.3037927 -3.3037852 -3.2772231 -3.2772209 -3.2565042 -3.2565015 -1.5158807 -1.5153764 -1.5095722 -1.5095287 -1.5092069 -1.5081561 -1.5057219 -1.5050348 -1.5033180 -1.5030612 -1.5026819 -1.5022868 -1.5021747 -1.5020076 -1.5015176 -1.5012858 -1.4994455 -1.4984631 -1.4973818 -1.4964578 -0.3002481 -0.1779349 -0.0716804 -0.0490090 0.1974504 0.2547976 0.3237850 0.3744987 0.4445906 0.4804204 0.4994696 0.5007132 0.5090536 0.5161342 0.5277813 0.5345547 0.5517100 0.5617375 0.7030927 0.7271176 0.7645152 0.8235207 0.8724025 0.9229545 0.9536755 0.9662394 1.1331502 1.1700258 1.2031208 1.2247421 1.2681895 1.3008330 1.3229317 1.3370229 1.3698172 1.4207332 1.4365254 1.4605495 1.4938709 1.5109415 1.5376867 1.5546234 1.6022645 1.6127896 1.6486492 1.6673215 1.7040442 1.7284643 1.8102675 1.8197491 1.8505161 1.8545112 1.9227820 1.9471789 1.9645657 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 96 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.11111 673 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141242 -6.5141124 -6.5140693 -6.5140687 -6.5119896 -6.5119849 -6.5116730 -6.5116717 -6.5045764 -6.5045717 -6.5045577 -6.5044764 -5.7619099 -5.7619060 -3.3038417 -3.3038350 -3.2772180 -3.2772165 -3.2564999 -3.2564977 -1.5156052 -1.5150863 -1.5093524 -1.5091779 -1.5091296 -1.5082974 -1.5058553 -1.5051616 -1.5032452 -1.5030226 -1.5026320 -1.5023012 -1.5022660 -1.5020672 -1.5016166 -1.5014066 -1.4994411 -1.4984537 -1.4973690 -1.4964299 -0.2954937 -0.1735445 -0.0677858 -0.0452583 0.2020716 0.2592806 0.3275785 0.3751038 0.4455646 0.4760115 0.4980217 0.5002953 0.5064468 0.5177232 0.5271056 0.5300911 0.5514447 0.5628809 0.6881489 0.7225468 0.7642234 0.8001741 0.8729780 0.9174676 0.9268668 0.9384240 1.1235704 1.1690971 1.2050755 1.2369095 1.2642220 1.2896963 1.3158301 1.3360196 1.3722736 1.4155541 1.4535955 1.4655830 1.4937413 1.5200068 1.5360103 1.5695218 1.5873398 1.6132086 1.6685097 1.6901130 1.7176273 1.7628522 1.7834652 1.8443881 1.8529184 1.8606394 1.9292832 1.9322390 1.9755117 1.9947214 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.13333 674 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141309 -6.5141222 -6.5140804 -6.5140785 -6.5119897 -6.5119851 -6.5116729 -6.5116712 -6.5045770 -6.5045705 -6.5045559 -6.5044774 -5.7619066 -5.7619028 -3.3039008 -3.3038945 -3.2772126 -3.2772110 -3.2564953 -3.2564928 -1.5152987 -1.5148146 -1.5095091 -1.5087821 -1.5087367 -1.5084737 -1.5059935 -1.5053131 -1.5031913 -1.5029543 -1.5026038 -1.5023984 -1.5023274 -1.5021786 -1.5017434 -1.5015127 -1.4994220 -1.4984410 -1.4973378 -1.4964305 -0.2896939 -0.1682063 -0.0630617 -0.0407214 0.2076688 0.2647263 0.3321189 0.3756140 0.4465726 0.4713666 0.4935163 0.5001286 0.5033884 0.5178242 0.5214280 0.5299727 0.5512678 0.5641876 0.6720310 0.7216688 0.7578070 0.7816801 0.8737223 0.8873048 0.9029646 0.9333628 1.1076385 1.1639143 1.2027376 1.2223693 1.2655483 1.2911359 1.3104246 1.3359924 1.3745528 1.4208611 1.4567987 1.4804059 1.4978532 1.5071326 1.5486845 1.5789514 1.5975859 1.6134147 1.6851360 1.7081167 1.7371466 1.7721338 1.7931874 1.8373280 1.8552303 1.8876950 1.9153061 1.9322579 1.9698494 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 95 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.15556 675 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141311 -6.5141261 -6.5140898 -6.5140885 -6.5119909 -6.5119881 -6.5116715 -6.5116698 -6.5045776 -6.5045672 -6.5045535 -6.5044792 -5.7619027 -5.7618991 -3.3039665 -3.3039613 -3.2772062 -3.2772049 -3.2564893 -3.2564871 -1.5148400 -1.5144795 -1.5097241 -1.5086977 -1.5082964 -1.5082250 -1.5061226 -1.5054597 -1.5032006 -1.5028284 -1.5026182 -1.5025078 -1.5023798 -1.5021633 -1.5018382 -1.5016112 -1.4994003 -1.4984096 -1.4973496 -1.4964477 -0.2828558 -0.1619400 -0.0575334 -0.0354323 0.2142080 0.2711129 0.3373332 0.3758654 0.4473853 0.4664653 0.4838312 0.4966889 0.5027996 0.5130073 0.5207838 0.5295852 0.5511491 0.5655565 0.6586839 0.7215800 0.7388643 0.7769060 0.8535230 0.8640461 0.8872721 0.9360367 1.0861646 1.1523410 1.1952807 1.2127583 1.2567591 1.2701316 1.3175823 1.3532412 1.3785571 1.4193982 1.4648880 1.4801232 1.5010645 1.5051562 1.5590392 1.5931405 1.6138012 1.6323174 1.6916853 1.7033205 1.7612936 1.7860839 1.8108341 1.8346276 1.8562494 1.9003892 1.9033042 1.9474351 1.9618557 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 95 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.17778 676 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141369 -6.5141323 -6.5140973 -6.5140940 -6.5119909 -6.5119861 -6.5116710 -6.5116668 -6.5045766 -6.5045619 -6.5045488 -6.5044801 -5.7618985 -5.7618951 -3.3040384 -3.3040349 -3.2771992 -3.2771979 -3.2564824 -3.2564806 -1.5144229 -1.5141006 -1.5098771 -1.5089113 -1.5077380 -1.5076411 -1.5062423 -1.5055913 -1.5032728 -1.5027547 -1.5027384 -1.5024945 -1.5023341 -1.5020764 -1.5020075 -1.5016217 -1.4993584 -1.4983909 -1.4972738 -1.4964388 -0.2749896 -0.1547726 -0.0512351 -0.0294357 0.2216439 0.2784117 0.3431103 0.3756207 0.4473004 0.4615288 0.4671872 0.4930601 0.5022273 0.5097986 0.5209234 0.5278535 0.5510658 0.5668050 0.6490732 0.7141324 0.7248529 0.7769835 0.8224488 0.8370545 0.8888994 0.9387939 1.0614487 1.1347578 1.1809534 1.2109765 1.2498525 1.2521188 1.3020733 1.3736313 1.3966057 1.4134332 1.4550423 1.4721143 1.5095665 1.5280982 1.5679802 1.6071660 1.6288897 1.6570264 1.6943671 1.6986617 1.7722730 1.8085676 1.8123025 1.8464017 1.8549808 1.8972414 1.9093939 1.9545075 1.9757088 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.20000 677 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141484 -6.5141407 -6.5141083 -6.5141052 -6.5119899 -6.5119868 -6.5116679 -6.5116670 -6.5045748 -6.5045608 -6.5045451 -6.5044838 -5.7618940 -5.7618907 -3.3041171 -3.3041138 -3.2771920 -3.2771906 -3.2564758 -3.2564746 -1.5140110 -1.5137248 -1.5100638 -1.5091577 -1.5071471 -1.5070778 -1.5064047 -1.5057711 -1.5033770 -1.5029605 -1.5027889 -1.5024770 -1.5022715 -1.5022203 -1.5018654 -1.5016559 -1.4993194 -1.4983877 -1.4972340 -1.4964804 -0.2661087 -0.1467410 -0.0442139 -0.0227920 0.2299168 0.2865847 0.3492411 0.3744840 0.4432001 0.4473995 0.4581349 0.4897695 0.5003215 0.5087397 0.5204221 0.5245592 0.5509715 0.5676378 0.6429060 0.6951507 0.7248204 0.7765816 0.7928878 0.8117288 0.8927020 0.9403883 1.0359560 1.1142600 1.1623582 1.2116054 1.2320711 1.2504818 1.2876579 1.3706898 1.3932792 1.4290916 1.4503137 1.4753989 1.5176389 1.5476789 1.5829254 1.6102004 1.6402680 1.6803444 1.6955268 1.7063310 1.7816960 1.7974952 1.8268891 1.8460048 1.8696635 1.9012121 1.9219948 1.9666416 1.9764582 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)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.22222 678 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141581 -6.5141451 -6.5141230 -6.5141213 -6.5119920 -6.5119891 -6.5116677 -6.5116664 -6.5045759 -6.5045589 -6.5045422 -6.5044872 -5.7618894 -5.7618861 -3.3042004 -3.3041957 -3.2771844 -3.2771837 -3.2564691 -3.2564680 -1.5135805 -1.5133609 -1.5102802 -1.5094403 -1.5066840 -1.5065217 -1.5064272 -1.5059421 -1.5035329 -1.5031582 -1.5030414 -1.5024685 -1.5023905 -1.5021543 -1.5017007 -1.5016149 -1.4992827 -1.4984018 -1.4971951 -1.4965211 -0.2562299 -0.1378946 -0.0365324 -0.0155802 0.2389454 0.2955778 0.3551166 0.3718705 0.4232903 0.4379975 0.4571663 0.4865766 0.4976881 0.5081578 0.5180207 0.5210039 0.5508126 0.5676540 0.6394415 0.6790449 0.7253963 0.7652216 0.7706924 0.7955887 0.8961168 0.9394127 1.0120532 1.0936787 1.1414400 1.2074153 1.2206544 1.2489515 1.2780438 1.3573860 1.3825608 1.4177770 1.4766820 1.4884153 1.5287005 1.5558027 1.5787644 1.6363539 1.6473742 1.6809094 1.6956649 1.7333487 1.7791540 1.7989110 1.8226046 1.8541465 1.8809026 1.9126258 1.9385560 1.9649785 1.9890153 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 95 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.24444 679 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141705 -6.5141508 -6.5141349 -6.5141324 -6.5119908 -6.5119883 -6.5116667 -6.5116656 -6.5045740 -6.5045555 -6.5045388 -6.5044881 -5.7618845 -5.7618815 -3.3042846 -3.3042798 -3.2771762 -3.2771758 -3.2564620 -3.2564608 -1.5131638 -1.5130154 -1.5104619 -1.5096635 -1.5068043 -1.5061998 -1.5058975 -1.5058241 -1.5036840 -1.5033677 -1.5031804 -1.5025804 -1.5024088 -1.5020274 -1.5015560 -1.5014495 -1.4992278 -1.4983959 -1.4971469 -1.4965032 -0.2453748 -0.1283019 -0.0282764 -0.0079037 0.2486109 0.3053131 0.3568128 0.3691389 0.4037006 0.4272576 0.4574926 0.4832442 0.4948347 0.5066301 0.5128246 0.5189224 0.5505367 0.5664390 0.6379246 0.6670006 0.7243764 0.7419757 0.7562239 0.7919316 0.8978717 0.9339821 0.9923276 1.0746751 1.1203326 1.1932753 1.2184974 1.2441710 1.2756116 1.3394596 1.3685678 1.4175873 1.4826500 1.5036321 1.5406028 1.5590804 1.5821963 1.6496385 1.6538156 1.6900619 1.6959362 1.7581632 1.7653165 1.7882673 1.8469973 1.8635767 1.8878047 1.9126557 1.9489977 1.9768241 1.9987234 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)) : 0.020 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 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.26667 680 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141796 -6.5141595 -6.5141482 -6.5141443 -6.5119931 -6.5119894 -6.5116660 -6.5116652 -6.5045740 -6.5045541 -6.5045358 -6.5044905 -5.7618797 -5.7618768 -3.3043698 -3.3043652 -3.2771686 -3.2771681 -3.2564551 -3.2564540 -1.5127923 -1.5126667 -1.5106676 -1.5099204 -1.5069767 -1.5063733 -1.5052958 -1.5052226 -1.5038591 -1.5035479 -1.5034032 -1.5027901 -1.5023743 -1.5019703 -1.5013852 -1.5012211 -1.4991771 -1.4983939 -1.4971469 -1.4965139 -0.2335720 -0.1180592 -0.0195653 0.0001042 0.2587116 0.3156199 0.3449906 0.3726119 0.3896717 0.4147111 0.4579584 0.4792972 0.4918955 0.5029551 0.5080758 0.5166340 0.5500814 0.5637300 0.6377575 0.6587998 0.7147914 0.7280625 0.7446058 0.7922058 0.8963449 0.9233833 0.9785494 1.0579683 1.1009001 1.1795212 1.2111311 1.2398854 1.2781698 1.3204221 1.3583466 1.4228625 1.4833535 1.5009093 1.5434290 1.5598862 1.6055152 1.6421042 1.6617423 1.6886641 1.7290885 1.7472562 1.7488594 1.8097711 1.8450292 1.8896713 1.9049519 1.9117460 1.9474453 1.9760935 1.9968880 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)) : 0.020 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 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.28889 681 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141857 -6.5141661 -6.5141559 -6.5141538 -6.5119911 -6.5119892 -6.5116662 -6.5116650 -6.5045732 -6.5045533 -6.5045320 -6.5044931 -5.7618749 -5.7618722 -3.3044538 -3.3044480 -3.2771610 -3.2771604 -3.2564485 -3.2564468 -1.5124452 -1.5123299 -1.5108178 -1.5101224 -1.5071419 -1.5065574 -1.5046997 -1.5045820 -1.5040441 -1.5037052 -1.5035812 -1.5029666 -1.5023326 -1.5019569 -1.5011466 -1.5009563 -1.4991951 -1.4983880 -1.4971053 -1.4965109 -0.2208578 -0.1073022 -0.0105653 0.0082806 0.2687985 0.3234684 0.3285000 0.3774070 0.3785790 0.4034065 0.4578487 0.4741617 0.4888409 0.4981470 0.5040116 0.5138139 0.5494281 0.5596207 0.6385116 0.6537463 0.6993144 0.7203117 0.7403930 0.7925603 0.8896020 0.9107275 0.9694664 1.0433557 1.0848421 1.1693167 1.1954734 1.2377540 1.2787151 1.3085840 1.3525592 1.4302178 1.4707812 1.4997536 1.5433858 1.5630488 1.5996686 1.6535577 1.6795849 1.6927943 1.7152138 1.7283084 1.7806080 1.8128377 1.8541183 1.8945021 1.9115669 1.9437614 1.9526503 1.9651280 1.9870711 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.31111 682 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141907 -6.5141735 -6.5141648 -6.5141632 -6.5119902 -6.5119883 -6.5116642 -6.5116633 -6.5045718 -6.5045497 -6.5045286 -6.5044936 -5.7618701 -5.7618678 -3.3045340 -3.3045287 -3.2771534 -3.2771525 -3.2564415 -3.2564400 -1.5121382 -1.5120457 -1.5108997 -1.5103248 -1.5072842 -1.5067105 -1.5042526 -1.5041722 -1.5040326 -1.5037840 -1.5037170 -1.5031284 -1.5022859 -1.5019287 -1.5008835 -1.5006808 -1.4991341 -1.4983860 -1.4970468 -1.4965179 -0.2072807 -0.0962310 -0.0015148 0.0164339 0.2770481 0.3059582 0.3369314 0.3655982 0.3792314 0.3984467 0.4558298 0.4682670 0.4853322 0.4941789 0.4996123 0.5106952 0.5485534 0.5545762 0.6398375 0.6509647 0.6869914 0.7139397 0.7399788 0.7915061 0.8784048 0.8987947 0.9624485 1.0300935 1.0735633 1.1623013 1.1777656 1.2292484 1.2759417 1.3112801 1.3482275 1.4385369 1.4530004 1.4991327 1.5383217 1.5678476 1.5877973 1.6592479 1.6771990 1.6926002 1.7136561 1.7350519 1.7842555 1.8290183 1.8617808 1.8925024 1.9296762 1.9446845 1.9579985 1.9630749 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.33333 683 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141936 -6.5141815 -6.5141740 -6.5141698 -6.5119886 -6.5119878 -6.5116631 -6.5116614 -6.5045720 -6.5045463 -6.5045253 -6.5044940 -5.7618657 -5.7618635 -3.3046103 -3.3046053 -3.2771459 -3.2771454 -3.2564351 -3.2564338 -1.5119133 -1.5118210 -1.5109159 -1.5104850 -1.5074105 -1.5068706 -1.5043642 -1.5041186 -1.5040587 -1.5035982 -1.5033406 -1.5031412 -1.5022355 -1.5019396 -1.5006109 -1.5003941 -1.4990685 -1.4984111 -1.4969898 -1.4965148 -0.1929036 -0.0851433 0.0072488 0.0243703 0.2734275 0.2993046 0.3380657 0.3585081 0.3769371 0.3999217 0.4494449 0.4640555 0.4810114 0.4912149 0.4952648 0.5077750 0.5472788 0.5493565 0.6414935 0.6496177 0.6789846 0.7100544 0.7403983 0.7877899 0.8676880 0.8863207 0.9556358 1.0182199 1.0671086 1.1500249 1.1698805 1.2113958 1.2788620 1.3211657 1.3420322 1.4380874 1.4471745 1.4918390 1.5295584 1.5696102 1.5881333 1.6490747 1.6740303 1.6765563 1.7084146 1.7651277 1.7833264 1.8315360 1.8766448 1.9039123 1.9244647 1.9331207 1.9548903 1.9959658 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 93 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 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.22727 0.35556 684 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142004 -6.5141896 -6.5141768 -6.5141753 -6.5119878 -6.5119848 -6.5116619 -6.5116599 -6.5045717 -6.5045436 -6.5045220 -6.5044934 -5.7618615 -5.7618597 -3.3046792 -3.3046761 -3.2771392 -3.2771388 -3.2564289 -3.2564278 -1.5118009 -1.5116358 -1.5108802 -1.5105838 -1.5075312 -1.5070320 -1.5045000 -1.5042401 -1.5042248 -1.5036538 -1.5027862 -1.5027114 -1.5021690 -1.5019095 -1.5003550 -1.5001309 -1.4990035 -1.4984170 -1.4969343 -1.4965180 -0.1778115 -0.0744960 0.0152836 0.0319292 0.2579758 0.3048609 0.3238683 0.3661558 0.3738295 0.4023950 0.4401292 0.4610761 0.4762923 0.4885105 0.4917716 0.5055384 0.5434308 0.5466007 0.6432562 0.6491236 0.6749327 0.7083805 0.7407776 0.7808573 0.8609738 0.8726226 0.9478744 1.0092020 1.0631767 1.1334620 1.1723423 1.1902559 1.2862243 1.3314209 1.3337010 1.4287933 1.4553186 1.4768887 1.5202754 1.5721785 1.5959842 1.6283690 1.6599013 1.6750708 1.7119770 1.7495206 1.8114474 1.8313458 1.8870540 1.9008375 1.9153947 1.9358866 1.9667279 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.37778 685 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5141954 -6.5141875 -6.5141856 -6.5119853 -6.5119840 -6.5116615 -6.5116582 -6.5045698 -6.5045401 -6.5045203 -6.5044932 -5.7618578 -5.7618563 -3.3047423 -3.3047399 -3.2771330 -3.2771327 -3.2564230 -3.2564226 -1.5117823 -1.5115216 -1.5108436 -1.5106089 -1.5076378 -1.5071798 -1.5046197 -1.5043923 -1.5043314 -1.5038613 -1.5023799 -1.5023267 -1.5020426 -1.5018842 -1.5001071 -1.4998859 -1.4989320 -1.4984156 -1.4968690 -1.4965334 -0.1621171 -0.0649911 0.0221489 0.0389821 0.2431664 0.2991858 0.3192936 0.3671939 0.3803640 0.4013955 0.4328484 0.4569519 0.4724248 0.4855694 0.4893029 0.5041223 0.5385896 0.5450469 0.6449153 0.6492109 0.6738437 0.7081090 0.7408855 0.7718774 0.8562406 0.8605162 0.9390450 1.0046111 1.0573136 1.1218755 1.1641155 1.1839210 1.2948187 1.3172233 1.3473560 1.4234349 1.4591925 1.4619295 1.5124844 1.5771265 1.5988887 1.6134877 1.6430978 1.6762502 1.7155374 1.7387281 1.7979191 1.8596428 1.8827895 1.8831590 1.9281918 1.9318421 1.9928370 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)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.40000 686 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142135 -6.5142011 -6.5141998 -6.5141926 -6.5119879 -6.5119836 -6.5116606 -6.5116560 -6.5045664 -6.5045383 -6.5045201 -6.5044927 -5.7618544 -5.7618534 -3.3047957 -3.3047952 -3.2771275 -3.2771273 -3.2564182 -3.2564174 -1.5118248 -1.5115334 -1.5108115 -1.5105739 -1.5077414 -1.5072808 -1.5047318 -1.5045150 -1.5044198 -1.5040916 -1.5022180 -1.5020519 -1.5018429 -1.5017565 -1.4998709 -1.4997132 -1.4988617 -1.4983866 -1.4968452 -1.4965511 -0.1459742 -0.0576556 0.0277343 0.0453063 0.2316872 0.2824695 0.3244596 0.3642934 0.3909141 0.3961079 0.4308509 0.4515979 0.4697155 0.4824278 0.4875704 0.5031690 0.5344197 0.5433454 0.6462623 0.6498666 0.6745606 0.7082215 0.7406503 0.7634137 0.8430102 0.8593272 0.9307798 1.0048165 1.0457963 1.1180857 1.1441361 1.1938800 1.2928580 1.3118949 1.3615310 1.4148033 1.4473694 1.4645573 1.5090140 1.5714120 1.5939327 1.6185950 1.6268089 1.6775624 1.7093137 1.7430478 1.7808456 1.8613459 1.8692709 1.8819998 1.9194249 1.9649297 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.42222 687 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142189 -6.5142098 -6.5142074 -6.5141986 -6.5119885 -6.5119862 -6.5116604 -6.5116589 -6.5045637 -6.5045368 -6.5045212 -6.5044931 -5.7618518 -5.7618510 -3.3048409 -3.3048404 -3.2771244 -3.2771234 -3.2564145 -3.2564129 -1.5119240 -1.5116071 -1.5107227 -1.5105390 -1.5078033 -1.5074367 -1.5048593 -1.5046184 -1.5045076 -1.5041922 -1.5022014 -1.5019656 -1.5015540 -1.5014767 -1.4997173 -1.4995684 -1.4987911 -1.4984391 -1.4968093 -1.4965623 -0.1295958 -0.0537875 0.0325540 0.0504287 0.2240800 0.2664291 0.3273367 0.3617378 0.3869457 0.4043068 0.4315938 0.4468697 0.4672950 0.4791766 0.4864765 0.5019992 0.5314402 0.5414264 0.6472276 0.6509338 0.6760911 0.7075677 0.7401558 0.7578755 0.8300199 0.8584558 0.9260566 1.0089868 1.0299951 1.1121259 1.1342293 1.2059315 1.2755851 1.3218535 1.3750653 1.3988773 1.4423398 1.4659487 1.5105307 1.5522231 1.5992256 1.6121485 1.6265092 1.6766309 1.7038986 1.7536608 1.7647569 1.8426499 1.8557107 1.8952607 1.9083366 1.9880915 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.22727 0.44444 688 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142140 -6.5142119 -6.5142010 -6.5119881 -6.5119857 -6.5116607 -6.5116586 -6.5045618 -6.5045358 -6.5045216 -6.5044925 -5.7618497 -5.7618492 -3.3048757 -3.3048748 -3.2771211 -3.2771203 -3.2564115 -3.2564101 -1.5119621 -1.5116986 -1.5106423 -1.5104840 -1.5078234 -1.5075089 -1.5048879 -1.5047123 -1.5045561 -1.5042846 -1.5021569 -1.5019328 -1.5013124 -1.5012618 -1.4995880 -1.4994396 -1.4987290 -1.4984639 -1.4967573 -1.4965863 -0.1132808 -0.0545143 0.0374329 0.0537096 0.2200691 0.2529212 0.3274952 0.3566267 0.3854412 0.4140843 0.4310562 0.4455076 0.4645735 0.4758751 0.4860443 0.5000287 0.5300896 0.5393221 0.6479233 0.6520781 0.6778283 0.7053968 0.7404653 0.7553739 0.8194415 0.8549891 0.9271450 1.0092737 1.0201740 1.0949095 1.1408491 1.2174119 1.2582498 1.3335178 1.3813558 1.3855456 1.4391268 1.4698951 1.5121399 1.5352408 1.5921398 1.6149542 1.6289945 1.6739592 1.7051904 1.7481668 1.7676880 1.8252954 1.8436085 1.8924994 1.9125551 1.9804716 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.22727 0.46667 689 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142239 -6.5142228 -6.5142159 -6.5142095 -6.5119897 -6.5119858 -6.5116626 -6.5116579 -6.5045618 -6.5045355 -6.5045229 -6.5044916 -5.7618484 -5.7618480 -3.3048994 -3.3048991 -3.2771189 -3.2771178 -3.2564092 -3.2564086 -1.5120079 -1.5118490 -1.5105901 -1.5104403 -1.5078680 -1.5076858 -1.5049395 -1.5047813 -1.5046259 -1.5043933 -1.5020969 -1.5019055 -1.5011669 -1.5011222 -1.4994822 -1.4993805 -1.4986696 -1.4984976 -1.4967047 -1.4966317 -0.0974541 -0.0601194 0.0426349 0.0546519 0.2187907 0.2428774 0.3268985 0.3495414 0.3888858 0.4199136 0.4297665 0.4478431 0.4617400 0.4726277 0.4862391 0.4974188 0.5303420 0.5371210 0.6484037 0.6530016 0.6793858 0.7023617 0.7426955 0.7535993 0.8124484 0.8498734 0.9332307 0.9942418 1.0297486 1.0763828 1.1512918 1.2232328 1.2471982 1.3438259 1.3675969 1.3888555 1.4405813 1.4744272 1.5058216 1.5286366 1.5829761 1.6193856 1.6303946 1.6724550 1.7104562 1.7358220 1.7794444 1.8108207 1.8339821 1.8826117 1.9254977 1.9688284 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 92 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.22727 0.48889 690 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142240 -6.5142195 -6.5142097 -6.5142093 -6.5119849 -6.5119846 -6.5116606 -6.5116522 -6.5045623 -6.5045348 -6.5045179 -6.5044859 -5.7618475 -5.7618473 -3.3049108 -3.3049095 -3.2771166 -3.2771162 -3.2564079 -3.2564067 -1.5120000 -1.5118641 -1.5105536 -1.5104032 -1.5078081 -1.5076341 -1.5049530 -1.5047781 -1.5045821 -1.5043272 -1.5020226 -1.5019216 -1.5010844 -1.5010353 -1.4993497 -1.4993145 -1.4985566 -1.4984990 -1.4966679 -1.4966081 -0.0827251 -0.0698925 0.0471851 0.0534929 0.2189168 0.2372580 0.3267720 0.3445594 0.3924282 0.4199373 0.4311922 0.4506810 0.4597445 0.4701335 0.4867314 0.4953307 0.5314709 0.5351926 0.6486572 0.6535162 0.6803942 0.7001614 0.7463942 0.7507608 0.8093255 0.8460891 0.9400774 0.9826866 1.0430151 1.0591311 1.1593893 1.2197863 1.2468233 1.3477078 1.3635812 1.3860215 1.4466725 1.4743561 1.4993713 1.5277792 1.5785816 1.6181126 1.6342401 1.6717625 1.7171284 1.7263616 1.7895236 1.8002514 1.8282064 1.8765905 1.9376889 1.9572858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 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)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1160.427 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.00000 691 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5140887 -6.5140478 -6.5140435 -6.5119889 -6.5119817 -6.5116738 -6.5116730 -6.5045747 -6.5045730 -6.5045602 -6.5044788 -5.7619178 -5.7619142 -3.3036990 -3.3036923 -3.2772315 -3.2772298 -3.2565120 -3.2565085 -1.5163385 -1.5158381 -1.5102173 -1.5101022 -1.5088219 -1.5079039 -1.5054050 -1.5047564 -1.5034439 -1.5032371 -1.5026378 -1.5022912 -1.5018956 -1.5016527 -1.5014010 -1.5010585 -1.4994001 -1.4985195 -1.4974012 -1.4965072 -0.3031669 -0.1996011 -0.0749490 -0.0524550 0.1912762 0.2507984 0.3093128 0.3868300 0.4368385 0.4967472 0.4997337 0.5013257 0.5089192 0.5143913 0.5273720 0.5425341 0.5518996 0.5588477 0.7184161 0.7481697 0.7793083 0.8336602 0.8978972 0.8993171 1.0361911 1.0471201 1.1281935 1.1461675 1.1854672 1.1904573 1.2471728 1.3129624 1.3534522 1.3822189 1.3962457 1.4123813 1.4209077 1.4688266 1.5065669 1.5224973 1.5225950 1.5373013 1.5857401 1.5988426 1.6542078 1.6722144 1.6801811 1.7245504 1.7447680 1.8088079 1.8098901 1.8285839 1.8953444 1.9242364 1.9618587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.27273 0.02222 692 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140966 -6.5140507 -6.5140461 -6.5119904 -6.5119830 -6.5116742 -6.5116735 -6.5045760 -6.5045739 -6.5045600 -6.5044803 -5.7619175 -5.7619139 -3.3037058 -3.3036988 -3.2772311 -3.2772294 -3.2565117 -3.2565083 -1.5163078 -1.5158942 -1.5101923 -1.5100883 -1.5088652 -1.5079588 -1.5054518 -1.5047807 -1.5034741 -1.5032427 -1.5026507 -1.5022961 -1.5019517 -1.5016855 -1.5014262 -1.5011089 -1.4994122 -1.4985209 -1.4973997 -1.4965345 -0.3026380 -0.1991025 -0.0745123 -0.0520355 0.1917891 0.2513019 0.3097617 0.3869112 0.4369638 0.4952933 0.4990618 0.5023525 0.5092554 0.5142473 0.5277147 0.5422442 0.5518161 0.5590216 0.7182909 0.7482516 0.7749523 0.8334849 0.8899170 0.9030452 1.0296880 1.0403187 1.1305245 1.1503743 1.1887300 1.1911834 1.2500927 1.3176345 1.3471267 1.3749942 1.3950206 1.4104776 1.4234771 1.4703167 1.5045068 1.5132548 1.5303113 1.5507426 1.5899682 1.5992956 1.6443711 1.6672445 1.6894299 1.7243992 1.7448810 1.8042250 1.8256147 1.8316793 1.8809028 1.9295711 1.9694395 1.9991639 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.04444 693 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140985 -6.5140518 -6.5140484 -6.5119904 -6.5119833 -6.5116751 -6.5116729 -6.5045755 -6.5045741 -6.5045592 -6.5044797 -5.7619165 -5.7619129 -3.3037233 -3.3037163 -3.2772296 -3.2772277 -3.2565100 -3.2565068 -1.5162221 -1.5157903 -1.5100469 -1.5099722 -1.5089069 -1.5080193 -1.5054798 -1.5048517 -1.5034584 -1.5032105 -1.5026597 -1.5022931 -1.5019898 -1.5017101 -1.5014640 -1.5011506 -1.4994008 -1.4985506 -1.4973835 -1.4964874 -0.3010515 -0.1976073 -0.0732035 -0.0507787 0.1933260 0.2528114 0.3111053 0.3871433 0.4373391 0.4918494 0.4991794 0.5024188 0.5099957 0.5141801 0.5286568 0.5412558 0.5515913 0.5595848 0.7177198 0.7482264 0.7634649 0.8321829 0.8763470 0.9057846 1.0117637 1.0223667 1.1336040 1.1645400 1.1908108 1.1984493 1.2594481 1.3241168 1.3292297 1.3704284 1.3803696 1.4109793 1.4345029 1.4583525 1.5091955 1.5167415 1.5405937 1.5624062 1.5962794 1.6014338 1.6468293 1.6531826 1.6966509 1.7140784 1.7654170 1.8063427 1.8276472 1.8521533 1.8605016 1.9411139 1.9669702 1.9947044 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.06667 694 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5141017 -6.5140549 -6.5140536 -6.5119901 -6.5119809 -6.5116735 -6.5116702 -6.5045745 -6.5045706 -6.5045563 -6.5044807 -5.7619148 -5.7619112 -3.3037522 -3.3037449 -3.2772267 -3.2772248 -3.2565074 -3.2565041 -1.5160504 -1.5156215 -1.5098298 -1.5097770 -1.5089896 -1.5080769 -1.5055636 -1.5048960 -1.5033948 -1.5031480 -1.5026235 -1.5023002 -1.5020331 -1.5017899 -1.5014684 -1.5012056 -1.4993825 -1.4985291 -1.4973407 -1.4964785 -0.2984090 -0.1951192 -0.0710277 -0.0486916 0.1958785 0.2553202 0.3133325 0.3874853 0.4379434 0.4877577 0.4997528 0.5010736 0.5096559 0.5151467 0.5299340 0.5391894 0.5512955 0.5605924 0.7156496 0.7439798 0.7525664 0.8262828 0.8624376 0.9083805 0.9859299 0.9974369 1.1339202 1.1829982 1.1966841 1.2064090 1.2743878 1.2983230 1.3320096 1.3580074 1.3730208 1.4179986 1.4401885 1.4519946 1.5149556 1.5195058 1.5549580 1.5621011 1.5902630 1.6218377 1.6387279 1.6667021 1.6974305 1.7111724 1.7960944 1.8080249 1.8197309 1.8344856 1.8944080 1.9453954 1.9519658 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 95 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)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.08889 695 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141192 -6.5141066 -6.5140634 -6.5140629 -6.5119900 -6.5119822 -6.5116735 -6.5116713 -6.5045767 -6.5045694 -6.5045547 -6.5044806 -5.7619125 -5.7619091 -3.3037920 -3.3037850 -3.2772227 -3.2772212 -3.2565040 -3.2565010 -1.5158566 -1.5154108 -1.5095592 -1.5095329 -1.5091292 -1.5082293 -1.5056577 -1.5050688 -1.5033334 -1.5030784 -1.5026189 -1.5023221 -1.5021056 -1.5019155 -1.5015674 -1.5012918 -1.4993924 -1.4985330 -1.4973228 -1.4964576 -0.2947135 -0.1916446 -0.0679937 -0.0457870 0.1994337 0.2588157 0.3164241 0.3878661 0.4387410 0.4833769 0.4987715 0.5005422 0.5078956 0.5168258 0.5311110 0.5356158 0.5510294 0.5620825 0.7081780 0.7329549 0.7513293 0.8107486 0.8557364 0.9111789 0.9556757 0.9685558 1.1308119 1.1865998 1.2078635 1.2238859 1.2684855 1.2944680 1.3207537 1.3455124 1.3733121 1.4275561 1.4354599 1.4651323 1.5109671 1.5275453 1.5560760 1.5645945 1.5841196 1.6388605 1.6473881 1.6747436 1.7102521 1.7242604 1.7867775 1.8115223 1.8228581 1.8465690 1.9233602 1.9308638 1.9526225 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 96 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)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.11111 696 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141238 -6.5141147 -6.5140732 -6.5140685 -6.5119904 -6.5119839 -6.5116730 -6.5116716 -6.5045772 -6.5045687 -6.5045535 -6.5044816 -5.7619097 -5.7619063 -3.3038420 -3.3038348 -3.2772182 -3.2772165 -3.2565003 -3.2564969 -1.5155828 -1.5151543 -1.5093022 -1.5092158 -1.5091481 -1.5083967 -1.5057888 -1.5051940 -1.5032522 -1.5030187 -1.5026081 -1.5023475 -1.5022264 -1.5020327 -1.5016768 -1.5013949 -1.4993823 -1.4985235 -1.4973005 -1.4964896 -0.2899694 -0.1871920 -0.0641156 -0.0420828 0.2039714 0.2632817 0.3203532 0.3881858 0.4396611 0.4787828 0.4956366 0.5011135 0.5053757 0.5183994 0.5292880 0.5326813 0.5508576 0.5640459 0.6929310 0.7285126 0.7501863 0.7897215 0.8552439 0.9130186 0.9242059 0.9381997 1.1230377 1.1854102 1.2042629 1.2364961 1.2656640 1.2922983 1.3094387 1.3443962 1.3759366 1.4215059 1.4542678 1.4671896 1.5140664 1.5234873 1.5565433 1.5710115 1.5831178 1.6461223 1.6671725 1.6934776 1.7149675 1.7545683 1.7678174 1.8125094 1.8262667 1.8734094 1.9107638 1.9408622 1.9686489 1.9936305 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.08333 0.27273 0.13333 697 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141213 -6.5140819 -6.5140782 -6.5119909 -6.5119901 -6.5116731 -6.5116715 -6.5045780 -6.5045688 -6.5045537 -6.5044849 -5.7619063 -5.7619031 -3.3038995 -3.3038952 -3.2772129 -3.2772113 -3.2564950 -3.2564929 -1.5152549 -1.5148507 -1.5095073 -1.5087778 -1.5087470 -1.5085646 -1.5059315 -1.5053383 -1.5032049 -1.5029916 -1.5025930 -1.5024038 -1.5023472 -1.5020881 -1.5017604 -1.5015349 -1.4993766 -1.4985027 -1.4973363 -1.4965298 -0.2841820 -0.1817747 -0.0594125 -0.0376052 0.2094648 0.2686941 0.3250817 0.3883024 0.4405820 0.4739868 0.4910256 0.4993104 0.5039843 0.5193620 0.5225863 0.5324789 0.5507734 0.5663922 0.6762380 0.7277647 0.7428798 0.7735109 0.8565857 0.8894763 0.9044089 0.9213098 1.1091905 1.1796789 1.1944729 1.2248143 1.2648196 1.2914731 1.3147267 1.3485221 1.3784955 1.4242983 1.4622665 1.4661127 1.5053820 1.5229514 1.5641286 1.5810953 1.6001708 1.6467641 1.6856385 1.7042019 1.7256438 1.7630178 1.7894340 1.8124722 1.8293936 1.8803082 1.9133045 1.9424634 1.9762012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.15556 698 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141318 -6.5141281 -6.5140907 -6.5140884 -6.5119910 -6.5119878 -6.5116720 -6.5116707 -6.5045774 -6.5045655 -6.5045501 -6.5044855 -5.7619025 -5.7618995 -3.3039654 -3.3039623 -3.2772065 -3.2772051 -3.2564887 -3.2564871 -1.5148619 -1.5145110 -1.5096632 -1.5087836 -1.5082984 -1.5082441 -1.5060758 -1.5054850 -1.5032169 -1.5028854 -1.5025883 -1.5024987 -1.5023581 -1.5020753 -1.5019269 -1.5016152 -1.4993401 -1.4984797 -1.4972752 -1.4965273 -0.2773594 -0.1754097 -0.0539101 -0.0323890 0.2158793 0.2750208 0.3305599 0.3880168 0.4412229 0.4689752 0.4825868 0.4947822 0.5041626 0.5152851 0.5207404 0.5312189 0.5507571 0.5689239 0.6621562 0.7250765 0.7282061 0.7690374 0.8526714 0.8589804 0.8792661 0.9238856 1.0894298 1.1625229 1.1895202 1.2112535 1.2527139 1.2775776 1.3384983 1.3560400 1.3809171 1.4250148 1.4557072 1.4714667 1.4977347 1.5311626 1.5737816 1.5945888 1.6252985 1.6506244 1.6850916 1.7051160 1.7517185 1.7732736 1.8076056 1.8217484 1.8368702 1.8820338 1.9067698 1.9558685 1.9737081 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 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= 0.08333 0.27273 0.17778 699 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141376 -6.5141342 -6.5140983 -6.5140953 -6.5119913 -6.5119870 -6.5116721 -6.5116688 -6.5045766 -6.5045636 -6.5045472 -6.5044875 -5.7618983 -5.7618954 -3.3040382 -3.3040358 -3.2771995 -3.2771982 -3.2564825 -3.2564813 -1.5144249 -1.5141349 -1.5098291 -1.5090001 -1.5077406 -1.5076451 -1.5061876 -1.5056450 -1.5032970 -1.5028430 -1.5027329 -1.5024978 -1.5023246 -1.5021180 -1.5020004 -1.5016421 -1.4993143 -1.4984740 -1.4972372 -1.4965199 -0.2695122 -0.1681209 -0.0476442 -0.0264821 0.2231682 0.2822155 0.3367173 0.3870053 0.4409081 0.4637630 0.4681578 0.4904802 0.5034222 0.5114894 0.5208816 0.5284308 0.5507569 0.5713406 0.6518121 0.7045859 0.7290667 0.7700997 0.8247988 0.8355462 0.8729067 0.9271131 1.0657848 1.1398275 1.1844428 1.1969987 1.2413641 1.2693514 1.3266596 1.3792664 1.3923215 1.4169517 1.4401605 1.4764602 1.5144824 1.5429398 1.5782136 1.6016046 1.6455381 1.6633492 1.6878350 1.7083150 1.7597196 1.8025021 1.8087544 1.8320615 1.8486063 1.8924003 1.9046837 1.9514852 1.9802346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.20000 700 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141479 -6.5141422 -6.5141110 -6.5141077 -6.5119917 -6.5119876 -6.5116727 -6.5116684 -6.5045778 -6.5045600 -6.5045437 -6.5044908 -5.7618939 -5.7618910 -3.3041174 -3.3041142 -3.2771923 -3.2771909 -3.2564766 -3.2564747 -1.5140190 -1.5137754 -1.5100373 -1.5092356 -1.5071806 -1.5071198 -1.5063335 -1.5058364 -1.5034157 -1.5029597 -1.5028906 -1.5024565 -1.5022916 -1.5022478 -1.5018997 -1.5016341 -1.4993424 -1.4984674 -1.4971955 -1.4965450 -0.2606541 -0.1599398 -0.0406627 -0.0199477 0.2312672 0.2902124 0.3434581 0.3846847 0.4378097 0.4489597 0.4601644 0.4866663 0.5010739 0.5103226 0.5202858 0.5242499 0.5507154 0.5732454 0.6450160 0.6862724 0.7300296 0.7726995 0.7955562 0.8084023 0.8756671 0.9294069 1.0407606 1.1164624 1.1662130 1.1928472 1.2304883 1.2636961 1.3166774 1.3769846 1.3794166 1.4261998 1.4458982 1.4811762 1.5308859 1.5634481 1.5761155 1.6012852 1.6647424 1.6706496 1.7021065 1.7107083 1.7780618 1.7991629 1.8244242 1.8389703 1.8610860 1.8971004 1.9122405 1.9663863 1.9756605 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 95 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.22222 701 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141591 -6.5141493 -6.5141236 -6.5141194 -6.5119919 -6.5119886 -6.5116713 -6.5116673 -6.5045777 -6.5045590 -6.5045403 -6.5044918 -5.7618892 -5.7618864 -3.3042005 -3.3041964 -3.2771846 -3.2771832 -3.2564698 -3.2564680 -1.5136052 -1.5134093 -1.5102383 -1.5094944 -1.5066562 -1.5064992 -1.5063989 -1.5059922 -1.5035541 -1.5031539 -1.5030969 -1.5024910 -1.5023654 -1.5021447 -1.5017393 -1.5015950 -1.4992981 -1.4984540 -1.4971560 -1.4965496 -0.2508021 -0.1509098 -0.0330299 -0.0128697 0.2400883 0.2989036 0.3506322 0.3798002 0.4253719 0.4346297 0.4579852 0.4830414 0.4980946 0.5097199 0.5171117 0.5207778 0.5505616 0.5741911 0.6410567 0.6717189 0.7305439 0.7675070 0.7762466 0.7841879 0.8793891 0.9295607 1.0166184 1.0942937 1.1436216 1.1901510 1.2194411 1.2584103 1.3116032 1.3508098 1.3728361 1.4201462 1.4687471 1.4940029 1.5405200 1.5663289 1.5772119 1.6291125 1.6565368 1.6774524 1.7086747 1.7392452 1.7768224 1.8172540 1.8228811 1.8441884 1.8714119 1.8985110 1.9311898 1.9692328 1.9927011 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 95 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.24444 702 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141706 -6.5141510 -6.5141367 -6.5141344 -6.5119930 -6.5119896 -6.5116688 -6.5116660 -6.5045758 -6.5045589 -6.5045355 -6.5044933 -5.7618844 -5.7618817 -3.3042848 -3.3042805 -3.2771767 -3.2771760 -3.2564626 -3.2564609 -1.5131586 -1.5130409 -1.5104372 -1.5097576 -1.5067556 -1.5062353 -1.5058995 -1.5058237 -1.5037224 -1.5033487 -1.5033071 -1.5026302 -1.5023355 -1.5020352 -1.5015143 -1.5014570 -1.4992512 -1.4984629 -1.4971449 -1.4965579 -0.2399792 -0.1410886 -0.0248349 -0.0053584 0.2494950 0.3080828 0.3578086 0.3700964 0.4077458 0.4243792 0.4575953 0.4793700 0.4950183 0.5080600 0.5115371 0.5188005 0.5502358 0.5737586 0.6391665 0.6612415 0.7282184 0.7464271 0.7602257 0.7819478 0.8823869 0.9259931 0.9955484 1.0744535 1.1216068 1.1824311 1.2106399 1.2528672 1.3059109 1.3294693 1.3629439 1.4213295 1.4720733 1.5011229 1.5444581 1.5809403 1.5834198 1.6351148 1.6718937 1.6902120 1.7061850 1.7555610 1.7795216 1.8098443 1.8310427 1.8685233 1.8803855 1.8972130 1.9449940 1.9781439 1.9976585 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.26667 703 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141794 -6.5141598 -6.5141489 -6.5141441 -6.5119925 -6.5119900 -6.5116678 -6.5116652 -6.5045742 -6.5045573 -6.5045320 -6.5044941 -5.7618795 -5.7618770 -3.3043697 -3.3043654 -3.2771686 -3.2771681 -3.2564555 -3.2564539 -1.5127859 -1.5126869 -1.5106462 -1.5099818 -1.5069187 -1.5064056 -1.5052933 -1.5052215 -1.5038954 -1.5035324 -1.5035011 -1.5028351 -1.5022853 -1.5019654 -1.5013360 -1.5012233 -1.4992040 -1.4984550 -1.4971123 -1.4965431 -0.2282152 -0.1305587 -0.0162009 0.0024438 0.2592481 0.3171485 0.3526424 0.3663759 0.3931658 0.4140035 0.4578909 0.4752880 0.4919200 0.5037181 0.5073294 0.5163938 0.5497029 0.5717074 0.6387151 0.6544099 0.7158662 0.7349643 0.7462380 0.7856613 0.8835185 0.9174034 0.9794897 1.0575512 1.1016049 1.1702941 1.2032906 1.2462392 1.2883855 1.3250613 1.3547835 1.4261862 1.4625259 1.4996441 1.5456813 1.5875070 1.5955255 1.6404968 1.6882639 1.7035305 1.7239860 1.7394499 1.7849901 1.8053015 1.8409826 1.8881231 1.8926211 1.9143042 1.9424145 1.9772380 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) : 0.1 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 15 709 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 94 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)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.28889 704 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141853 -6.5141670 -6.5141572 -6.5141545 -6.5119928 -6.5119894 -6.5116658 -6.5116650 -6.5045735 -6.5045538 -6.5045288 -6.5044955 -5.7618748 -5.7618724 -3.3044537 -3.3044484 -3.2771608 -3.2771605 -3.2564485 -3.2564468 -1.5124346 -1.5123271 -1.5108173 -1.5102076 -1.5070920 -1.5065813 -1.5046792 -1.5045760 -1.5040805 -1.5037092 -1.5036708 -1.5030316 -1.5022368 -1.5019252 -1.5011151 -1.5009594 -1.4991561 -1.4984456 -1.4970716 -1.4965459 -0.2155482 -0.1194338 -0.0073022 0.0103593 0.2687821 0.3217873 0.3372848 0.3715160 0.3803194 0.4060610 0.4580855 0.4702418 0.4887097 0.4986185 0.5033718 0.5133287 0.5489485 0.5681222 0.6392425 0.6504111 0.7000861 0.7243278 0.7431332 0.7889111 0.8818105 0.9046166 0.9687018 1.0435163 1.0843915 1.1587150 1.1927745 1.2347125 1.2727632 1.3273049 1.3508854 1.4315370 1.4470863 1.4984389 1.5423035 1.5862692 1.5929030 1.6732626 1.6901868 1.7102717 1.7168819 1.7643206 1.7716936 1.8029594 1.8607308 1.8862859 1.9115285 1.9340304 1.9552169 1.9707246 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 94 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 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.31111 705 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141904 -6.5141734 -6.5141644 -6.5141636 -6.5119897 -6.5119884 -6.5116638 -6.5116625 -6.5045722 -6.5045505 -6.5045245 -6.5044953 -5.7618700 -5.7618679 -3.3045338 -3.3045289 -3.2771531 -3.2771526 -3.2564415 -3.2564399 -1.5121246 -1.5120225 -1.5108997 -1.5103886 -1.5072317 -1.5067210 -1.5042683 -1.5041445 -1.5040321 -1.5038574 -1.5037454 -1.5031661 -1.5021890 -1.5018881 -1.5008571 -1.5006730 -1.4990993 -1.4984375 -1.4970106 -1.4965389 -0.2020290 -0.1078795 0.0016072 0.0181790 0.2760101 0.3094215 0.3374660 0.3628289 0.3809024 0.4016455 0.4571795 0.4641863 0.4850746 0.4944142 0.4988119 0.5098320 0.5479835 0.5634279 0.6403738 0.6483713 0.6874320 0.7154232 0.7437292 0.7904469 0.8773006 0.8904170 0.9616113 1.0315077 1.0706232 1.1509515 1.1777303 1.2144968 1.2692558 1.3268759 1.3524847 1.4259481 1.4444689 1.4927377 1.5337870 1.5809812 1.5987863 1.6840068 1.6891979 1.6983983 1.7437419 1.7503741 1.7794832 1.8241772 1.8652108 1.8917969 1.9231529 1.9410130 1.9633263 1.9737061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.27273 0.33333 706 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141934 -6.5141836 -6.5141747 -6.5141673 -6.5119887 -6.5119875 -6.5116633 -6.5116613 -6.5045719 -6.5045477 -6.5045215 -6.5044943 -5.7618655 -5.7618637 -3.3046093 -3.3046056 -3.2771459 -3.2771455 -3.2564343 -3.2564338 -1.5118896 -1.5117839 -1.5109543 -1.5105593 -1.5073696 -1.5069127 -1.5043951 -1.5041303 -1.5040714 -1.5036159 -1.5033294 -1.5031569 -1.5021270 -1.5018876 -1.5006043 -1.5003996 -1.4990288 -1.4984501 -1.4969640 -1.4965421 -0.1877242 -0.0961411 0.0101530 0.0256914 0.2726744 0.3023491 0.3308045 0.3603561 0.3837482 0.4010697 0.4516794 0.4601922 0.4805414 0.4910564 0.4945017 0.5064581 0.5468118 0.5581934 0.6418465 0.6475691 0.6787965 0.7094841 0.7451007 0.7888161 0.8722988 0.8765002 0.9564580 1.0203125 1.0612286 1.1475297 1.1598568 1.1910489 1.2732596 1.3197340 1.3591065 1.4162278 1.4518055 1.4792724 1.5248708 1.5812089 1.6059765 1.6678428 1.6860971 1.6900121 1.7449030 1.7658385 1.7886472 1.8471858 1.8700283 1.8987239 1.9218878 1.9422704 1.9626113 1.9907001 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 93 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 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.27273 0.35556 707 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142003 -6.5141909 -6.5141791 -6.5141779 -6.5119878 -6.5119862 -6.5116632 -6.5116587 -6.5045692 -6.5045455 -6.5045186 -6.5044934 -5.7618613 -5.7618598 -3.3046787 -3.3046768 -3.2771392 -3.2771389 -3.2564281 -3.2564277 -1.5117571 -1.5115934 -1.5109556 -1.5106897 -1.5074952 -1.5070787 -1.5045414 -1.5042596 -1.5041808 -1.5037245 -1.5028074 -1.5027402 -1.5020667 -1.5018465 -1.5003466 -1.5001471 -1.4989627 -1.4984388 -1.4969131 -1.4965550 -0.1727244 -0.0845926 0.0178072 0.0327321 0.2583552 0.3026835 0.3190944 0.3657398 0.3850203 0.4032870 0.4423431 0.4580948 0.4753774 0.4879666 0.4912917 0.5038112 0.5454303 0.5529000 0.6434113 0.6475271 0.6738390 0.7058013 0.7466996 0.7832736 0.8628622 0.8700895 0.9519257 1.0095137 1.0566616 1.1385690 1.1476458 1.1712418 1.2805404 1.3060916 1.3683571 1.4118521 1.4576746 1.4634311 1.5166131 1.5852255 1.6138750 1.6465315 1.6708945 1.6907298 1.7398672 1.7612136 1.8225229 1.8494114 1.8816876 1.8975757 1.9287363 1.9372231 1.9713930 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 93 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)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.37778 708 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142038 -6.5141928 -6.5141855 -6.5141849 -6.5119877 -6.5119840 -6.5116621 -6.5116582 -6.5045693 -6.5045437 -6.5045183 -6.5044937 -5.7618576 -5.7618564 -3.3047410 -3.3047402 -3.2771331 -3.2771330 -3.2564233 -3.2564225 -1.5117478 -1.5114902 -1.5108970 -1.5106872 -1.5075936 -1.5071755 -1.5046631 -1.5044160 -1.5042869 -1.5038378 -1.5023691 -1.5023368 -1.5020302 -1.5018137 -1.5001236 -1.4998856 -1.4989115 -1.4984530 -1.4968661 -1.4965637 -0.1571504 -0.0738155 0.0239779 0.0391946 0.2436510 0.2895455 0.3219764 0.3677496 0.3897473 0.4039512 0.4343665 0.4550020 0.4709042 0.4847853 0.4891648 0.5021453 0.5438219 0.5478487 0.6448359 0.6480476 0.6716938 0.7034649 0.7481025 0.7751234 0.8496732 0.8714644 0.9472400 1.0004636 1.0553627 1.1199388 1.1352081 1.1676108 1.2856008 1.2920454 1.3784651 1.4086546 1.4454128 1.4671897 1.5092953 1.5909578 1.6210284 1.6257404 1.6529880 1.6940968 1.7272654 1.7682417 1.8205522 1.8718464 1.8730706 1.8984405 1.9338142 1.9399621 1.9920520 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)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.40000 709 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142131 -6.5142022 -6.5142001 -6.5141955 -6.5119870 -6.5119843 -6.5116624 -6.5116592 -6.5045699 -6.5045433 -6.5045183 -6.5044934 -5.7618545 -5.7618535 -3.3047967 -3.3047955 -3.2771280 -3.2771277 -3.2564189 -3.2564182 -1.5117767 -1.5115033 -1.5108884 -1.5106535 -1.5077117 -1.5073352 -1.5047939 -1.5045962 -1.5044149 -1.5040986 -1.5022113 -1.5020554 -1.5018517 -1.5017298 -1.4998840 -1.4997065 -1.4988568 -1.4984657 -1.4968213 -1.4965784 -0.1411697 -0.0647049 0.0284006 0.0448563 0.2317945 0.2726397 0.3285480 0.3660570 0.3965963 0.4008719 0.4315752 0.4508380 0.4678776 0.4814946 0.4878354 0.5012629 0.5419237 0.5432988 0.6459577 0.6490412 0.6713599 0.7016922 0.7483629 0.7672835 0.8378799 0.8744107 0.9427122 0.9951798 1.0532164 1.1021668 1.1195830 1.1754240 1.2673192 1.3003190 1.3879731 1.3978372 1.4423154 1.4699299 1.5058493 1.5911329 1.6093137 1.6282544 1.6365538 1.6974181 1.7164355 1.7784247 1.8071999 1.8591522 1.8844836 1.8954442 1.9309785 1.9687006 1.9973327 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.27273 0.42222 710 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142165 -6.5142089 -6.5142076 -6.5142000 -6.5119919 -6.5119855 -6.5116618 -6.5116592 -6.5045679 -6.5045452 -6.5045173 -6.5044945 -5.7618517 -5.7618510 -3.3048409 -3.3048406 -3.2771241 -3.2771237 -3.2564149 -3.2564143 -1.5118550 -1.5115906 -1.5108087 -1.5105860 -1.5077584 -1.5074216 -1.5048644 -1.5047138 -1.5044701 -1.5042408 -1.5021750 -1.5019739 -1.5015859 -1.5015384 -1.4997105 -1.4995576 -1.4987946 -1.4985200 -1.4967598 -1.4965936 -0.1250161 -0.0585252 0.0316091 0.0491882 0.2235024 0.2573027 0.3327696 0.3638087 0.3911176 0.4082109 0.4318278 0.4476796 0.4656207 0.4782231 0.4872595 0.5007453 0.5388883 0.5403283 0.6468142 0.6502577 0.6719765 0.6999667 0.7463981 0.7622441 0.8289208 0.8756942 0.9405835 0.9945914 1.0452583 1.0843482 1.1133935 1.1859630 1.2478229 1.3099061 1.3814502 1.3948488 1.4491713 1.4692454 1.5078350 1.5745879 1.6061347 1.6250325 1.6338705 1.6957675 1.7153365 1.7854205 1.7957289 1.8471724 1.8705680 1.9104433 1.9249591 1.9926867 1.9997929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.27273 0.44444 711 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142142 -6.5142123 -6.5142012 -6.5119923 -6.5119875 -6.5116602 -6.5116586 -6.5045673 -6.5045443 -6.5045142 -6.5044926 -5.7618497 -5.7618492 -3.3048753 -3.3048751 -3.2771211 -3.2771207 -3.2564114 -3.2564110 -1.5119303 -1.5116799 -1.5107184 -1.5105165 -1.5077952 -1.5075075 -1.5049518 -1.5047842 -1.5045235 -1.5042739 -1.5021418 -1.5019375 -1.5013496 -1.5013131 -1.4995611 -1.4994361 -1.4987350 -1.4984813 -1.4967361 -1.4966167 -0.1090244 -0.0566745 0.0347747 0.0515173 0.2185554 0.2448785 0.3339280 0.3601759 0.3876804 0.4158388 0.4308189 0.4480113 0.4633232 0.4751698 0.4874652 0.5000832 0.5358252 0.5382302 0.6474871 0.6514059 0.6729176 0.6980326 0.7438409 0.7588359 0.8241705 0.8729348 0.9435272 0.9981138 1.0318446 1.0662385 1.1176397 1.1948306 1.2317919 1.3171354 1.3673935 1.3965583 1.4599727 1.4699791 1.5118244 1.5544874 1.5979176 1.6240790 1.6368282 1.6928299 1.7214768 1.7749422 1.8001783 1.8368111 1.8601344 1.9123059 1.9276188 1.9852958 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.27273 0.46667 712 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142217 -6.5142172 -6.5142108 -6.5142058 -6.5119926 -6.5119871 -6.5116589 -6.5116568 -6.5045675 -6.5045445 -6.5045134 -6.5044906 -5.7618483 -5.7618480 -3.3048990 -3.3048986 -3.2771189 -3.2771185 -3.2564099 -3.2564091 -1.5119381 -1.5117999 -1.5106588 -1.5104632 -1.5077607 -1.5075839 -1.5049902 -1.5048202 -1.5045377 -1.5043096 -1.5021504 -1.5019357 -1.5012192 -1.5011608 -1.4994200 -1.4993365 -1.4986835 -1.4985323 -1.4966995 -1.4966060 -0.0936791 -0.0599575 0.0387407 0.0514345 0.2161721 0.2361398 0.3337776 0.3544829 0.3894242 0.4196294 0.4299296 0.4508641 0.4608709 0.4726275 0.4883878 0.4989354 0.5339996 0.5362672 0.6479739 0.6522831 0.6737736 0.6960889 0.7433557 0.7546826 0.8236797 0.8672117 0.9510760 1.0032330 1.0189960 1.0492525 1.1266163 1.1943789 1.2263680 1.3183239 1.3617811 1.3927794 1.4716236 1.4749555 1.5142111 1.5355582 1.5904824 1.6212266 1.6413478 1.6927051 1.7293797 1.7618129 1.8055943 1.8272005 1.8573050 1.9025898 1.9397181 1.9757669 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= 0.08333 0.27273 0.48889 713 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142200 -6.5142104 -6.5142095 -6.5119902 -6.5119879 -6.5116579 -6.5116537 -6.5045653 -6.5045441 -6.5045091 -6.5044899 -5.7618475 -5.7618473 -3.3049109 -3.3049098 -3.2771176 -3.2771165 -3.2564085 -3.2564084 -1.5119646 -1.5118439 -1.5106194 -1.5104117 -1.5077744 -1.5076100 -1.5050142 -1.5048485 -1.5045763 -1.5043327 -1.5020768 -1.5019030 -1.5011346 -1.5010872 -1.4993271 -1.4992585 -1.4986096 -1.4985568 -1.4966795 -1.4966257 -0.0796931 -0.0680015 0.0429064 0.0493984 0.2153650 0.2316001 0.3337845 0.3500987 0.3921788 0.4191097 0.4311951 0.4534187 0.4589820 0.4710297 0.4894818 0.4976895 0.5335701 0.5347294 0.6482356 0.6527674 0.6742932 0.6948016 0.7455966 0.7498246 0.8251161 0.8623874 0.9588300 1.0004729 1.0199869 1.0348279 1.1344729 1.1873159 1.2291510 1.3152497 1.3638056 1.3873229 1.4780973 1.4839762 1.5147091 1.5207398 1.5873133 1.6176609 1.6449002 1.6936002 1.7372725 1.7510592 1.8095956 1.8191506 1.8598244 1.8945867 1.9509575 1.9661175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.642 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.00000 714 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140897 -6.5140480 -6.5140432 -6.5119888 -6.5119819 -6.5116737 -6.5116729 -6.5045732 -6.5045707 -6.5045562 -6.5044856 -5.7619174 -5.7619145 -3.3036984 -3.3036929 -3.2772314 -3.2772299 -3.2565118 -3.2565085 -1.5162999 -1.5158922 -1.5102100 -1.5101139 -1.5087476 -1.5080023 -1.5053276 -1.5047910 -1.5034554 -1.5032720 -1.5025722 -1.5023141 -1.5018297 -1.5015743 -1.5014675 -1.5011222 -1.4993206 -1.4986041 -1.4973245 -1.4965519 -0.2966407 -0.2130939 -0.0711609 -0.0506489 0.1941106 0.2509507 0.3088374 0.4004547 0.4299567 0.4973985 0.4986687 0.5024811 0.5075624 0.5133762 0.5315064 0.5425860 0.5509724 0.5574528 0.7209442 0.7450502 0.7880068 0.8152693 0.8839469 0.8857297 1.0383438 1.0478474 1.1272563 1.1470048 1.1735789 1.1921686 1.2744207 1.3180928 1.3579002 1.3865180 1.3917825 1.4140873 1.4359150 1.4621913 1.5218729 1.5272584 1.5304345 1.5412958 1.5848314 1.6264771 1.6641530 1.6728596 1.6980750 1.7176880 1.7481218 1.7847259 1.8160917 1.8187425 1.8778720 1.8957922 1.9451809 1.9811427 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 97 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)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.647 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.02222 715 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5140923 -6.5140488 -6.5140444 -6.5119882 -6.5119823 -6.5116744 -6.5116732 -6.5045730 -6.5045705 -6.5045566 -6.5044860 -5.7619171 -5.7619141 -3.3037044 -3.3036987 -3.2772308 -3.2772295 -3.2565113 -3.2565079 -1.5162716 -1.5158834 -1.5101571 -1.5100963 -1.5087644 -1.5080229 -1.5053830 -1.5048105 -1.5034560 -1.5032738 -1.5025754 -1.5023201 -1.5018466 -1.5015853 -1.5014803 -1.5011383 -1.4993198 -1.4986017 -1.4973271 -1.4965500 -0.2961130 -0.2125897 -0.0707262 -0.0502318 0.1946168 0.2514452 0.3092990 0.4005482 0.4300427 0.4957819 0.4990162 0.5023927 0.5080701 0.5132693 0.5318498 0.5423641 0.5509226 0.5576559 0.7208773 0.7450220 0.7836123 0.8152167 0.8766061 0.8887728 1.0318788 1.0412321 1.1286468 1.1520984 1.1745056 1.1971960 1.2752439 1.3220461 1.3507941 1.3794066 1.3934230 1.4136078 1.4336700 1.4634156 1.5125568 1.5328838 1.5408540 1.5490498 1.5882475 1.6258757 1.6505377 1.6752267 1.6908626 1.7325564 1.7495695 1.7820990 1.8152489 1.8310204 1.8570292 1.9123187 1.9476062 1.9781037 1.9998135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1182.730 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.04444 716 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140991 -6.5140509 -6.5140471 -6.5119883 -6.5119806 -6.5116736 -6.5116732 -6.5045738 -6.5045700 -6.5045518 -6.5044869 -5.7619161 -5.7619132 -3.3037226 -3.3037166 -3.2772293 -3.2772278 -3.2565099 -3.2565063 -1.5161822 -1.5158410 -1.5100346 -1.5099793 -1.5088124 -1.5080670 -1.5054065 -1.5048706 -1.5034380 -1.5032228 -1.5025548 -1.5023146 -1.5019176 -1.5016246 -1.5014853 -1.5011865 -1.4993137 -1.4986090 -1.4972985 -1.4965648 -0.2945304 -0.2110779 -0.0694239 -0.0489822 0.1961331 0.2529266 0.3106805 0.4008089 0.4303012 0.4925803 0.4993394 0.5016153 0.5088278 0.5133444 0.5327452 0.5415639 0.5507781 0.5583128 0.7205318 0.7446005 0.7720783 0.8144830 0.8629416 0.8912450 1.0140385 1.0236554 1.1305705 1.1663264 1.1773857 1.2110881 1.2776469 1.3263330 1.3309826 1.3760957 1.3879968 1.4108316 1.4362230 1.4568626 1.5210658 1.5361642 1.5485446 1.5700396 1.5889792 1.6208427 1.6490479 1.6624462 1.6973163 1.7261280 1.7706161 1.7854888 1.8155713 1.8279110 1.8570485 1.9305208 1.9421817 1.9751504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 358 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 178.676640033722 Maximum CPU time: 177.710000000000