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 = 0.0 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.42222 1791 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142183 -6.5141970 -6.5141961 -6.5119831 -6.5119807 -6.5116700 -6.5116630 -6.5045778 -6.5045464 -6.5045187 -6.5044821 -5.7618518 -5.7618509 -3.3048424 -3.3048396 -3.2771255 -3.2771246 -3.2564151 -3.2564139 -1.5118340 -1.5114676 -1.5109014 -1.5105164 -1.5077844 -1.5075823 -1.5047583 -1.5046540 -1.5043729 -1.5041990 -1.5023064 -1.5019775 -1.5015921 -1.5014640 -1.4996061 -1.4994949 -1.4987648 -1.4985406 -1.4968833 -1.4967430 -0.1172975 -0.0569801 0.0295123 0.0412344 0.2202731 0.2670979 0.3079666 0.3370374 0.3745473 0.4171327 0.4335259 0.4573148 0.4680678 0.4806843 0.4913076 0.5020398 0.5390972 0.5491511 0.6543279 0.6574532 0.6882682 0.7201598 0.7384952 0.7871934 0.8414035 0.8868147 0.9623664 1.0229472 1.0266753 1.1222376 1.1236515 1.1656377 1.1807804 1.2782447 1.2909006 1.3907552 1.4208066 1.4272384 1.4924938 1.5194565 1.5707472 1.5908651 1.6229117 1.7076615 1.7099436 1.7799262 1.8403263 1.8782207 1.9223888 1.9865046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.44444 1792 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142247 -6.5142017 -6.5141961 -6.5119838 -6.5119803 -6.5116687 -6.5116630 -6.5045760 -6.5045465 -6.5045159 -6.5044803 -5.7618497 -5.7618491 -3.3048762 -3.3048745 -3.2771225 -3.2771213 -3.2564119 -3.2564104 -1.5118665 -1.5115707 -1.5108048 -1.5104436 -1.5078067 -1.5076850 -1.5048426 -1.5047362 -1.5044104 -1.5042460 -1.5022838 -1.5019329 -1.5013499 -1.5012502 -1.4994610 -1.4993805 -1.4987125 -1.4985084 -1.4968665 -1.4967574 -0.1022304 -0.0556717 0.0378159 0.0446653 0.2140393 0.2552184 0.3005885 0.3256463 0.3827955 0.4141187 0.4331618 0.4599326 0.4706738 0.4777328 0.4905269 0.5002961 0.5386710 0.5483658 0.6553425 0.6580213 0.6905275 0.7243431 0.7414082 0.7724077 0.8335260 0.8820033 0.9665720 1.0325741 1.0364195 1.1068847 1.1171663 1.1470004 1.1808937 1.2646981 1.2953826 1.3927020 1.4140819 1.4417751 1.4991440 1.5099431 1.5484025 1.6003597 1.6038023 1.6903867 1.7203976 1.7739319 1.8509917 1.8822684 1.9248154 1.9936904 1.9994404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.46667 1793 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142287 -6.5142270 -6.5142045 -6.5141991 -6.5119825 -6.5119791 -6.5116685 -6.5116636 -6.5045757 -6.5045457 -6.5045145 -6.5044800 -5.7618483 -5.7618480 -3.3048992 -3.3048988 -3.2771202 -3.2771191 -3.2564098 -3.2564086 -1.5118534 -1.5116099 -1.5107280 -1.5103891 -1.5078655 -1.5077556 -1.5048792 -1.5047405 -1.5044631 -1.5043166 -1.5022498 -1.5018802 -1.5011883 -1.5010969 -1.4993595 -1.4993063 -1.4986801 -1.4985038 -1.4968438 -1.4967754 -0.0880443 -0.0584156 0.0415996 0.0492366 0.2104989 0.2464870 0.2967029 0.3147442 0.3905768 0.4105355 0.4344972 0.4623054 0.4706775 0.4761435 0.4905511 0.4983819 0.5389381 0.5475095 0.6561143 0.6584056 0.6929987 0.7266134 0.7457651 0.7608048 0.8269975 0.8772370 0.9707372 1.0423138 1.0513531 1.0905023 1.1077810 1.1292269 1.1900490 1.2483427 1.3041335 1.3805568 1.4247266 1.4579379 1.4838375 1.5186969 1.5324743 1.5820031 1.6157049 1.6723369 1.7322130 1.7661022 1.8603689 1.8819102 1.9334317 1.9772188 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.22727 0.48889 1794 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142282 -6.5142048 -6.5141999 -6.5119792 -6.5119790 -6.5116678 -6.5116628 -6.5045756 -6.5045429 -6.5045132 -6.5044784 -5.7618475 -5.7618473 -3.3049109 -3.3049103 -3.2771186 -3.2771178 -3.2564080 -3.2564073 -1.5118646 -1.5116161 -1.5106908 -1.5103602 -1.5078786 -1.5077831 -1.5048993 -1.5047491 -1.5044791 -1.5043235 -1.5022272 -1.5018698 -1.5011043 -1.5010137 -1.4992936 -1.4992618 -1.4986454 -1.4984824 -1.4968198 -1.4967687 -0.0754860 -0.0651359 0.0427326 0.0525279 0.2089420 0.2418332 0.2965004 0.3069123 0.3964432 0.4068827 0.4359072 0.4641233 0.4688356 0.4760428 0.4909614 0.4970220 0.5393603 0.5468893 0.6565424 0.6585785 0.6947535 0.7277417 0.7492462 0.7537178 0.8232457 0.8743000 0.9733160 1.0542289 1.0626237 1.0782466 1.0963050 1.1193885 1.1999065 1.2353709 1.3109643 1.3709576 1.4372177 1.4656912 1.4769938 1.5060910 1.5441143 1.5629670 1.6288620 1.6570319 1.7432406 1.7571018 1.8670806 1.8794612 1.9458027 1.9613415 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.00000 1795 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140876 -6.5140565 -6.5140511 -6.5120005 -6.5119810 -6.5116763 -6.5116683 -6.5045806 -6.5045752 -6.5045482 -6.5044903 -5.7619174 -5.7619146 -3.3036986 -3.3036933 -3.2772322 -3.2772303 -3.2565117 -3.2565087 -1.5163036 -1.5159575 -1.5103071 -1.5101299 -1.5086998 -1.5080630 -1.5054589 -1.5049910 -1.5036683 -1.5030979 -1.5029195 -1.5022176 -1.5018335 -1.5016796 -1.5013279 -1.5011877 -1.4992804 -1.4988554 -1.4971395 -1.4965999 -0.2861462 -0.1916800 -0.1236208 -0.0702552 0.2186180 0.2673841 0.3301940 0.3991757 0.4589650 0.4936837 0.5011249 0.5018783 0.5064884 0.5163130 0.5247807 0.5351051 0.5451734 0.5562694 0.7411795 0.7654425 0.7821473 0.8047189 0.9031240 0.9163453 0.9833283 1.0226456 1.0308168 1.1246474 1.1505943 1.1822524 1.2390610 1.2839620 1.3287269 1.3645928 1.4308507 1.4319604 1.4605027 1.4606044 1.5266485 1.5564634 1.5650370 1.5793154 1.6293005 1.6414590 1.6461128 1.6993008 1.7297470 1.7546427 1.7687829 1.8453122 1.8562991 1.8564148 1.8686648 1.9177539 1.9369624 1.9675469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.25000 0.27273 0.02222 1796 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140936 -6.5140619 -6.5140529 -6.5120021 -6.5119857 -6.5116778 -6.5116707 -6.5045837 -6.5045756 -6.5045512 -6.5044917 -5.7619171 -5.7619143 -3.3037053 -3.3036998 -3.2772318 -3.2772302 -3.2565116 -3.2565089 -1.5162591 -1.5159732 -1.5102653 -1.5100726 -1.5087568 -1.5081246 -1.5055287 -1.5050175 -1.5036767 -1.5031181 -1.5029210 -1.5022157 -1.5018929 -1.5017535 -1.5013821 -1.5012300 -1.4993232 -1.4988626 -1.4971788 -1.4966064 -0.2856236 -0.1912020 -0.1231268 -0.0698088 0.2191006 0.2678292 0.3305172 0.3993934 0.4585815 0.4940202 0.4982299 0.5037796 0.5068781 0.5158892 0.5250913 0.5351108 0.5453955 0.5562333 0.7412824 0.7656118 0.7811670 0.8012002 0.9008355 0.9132343 0.9753647 1.0163583 1.0326019 1.1271538 1.1557813 1.1884460 1.2403140 1.2858496 1.3325400 1.3623001 1.4185120 1.4315613 1.4417916 1.4842135 1.5281155 1.5480594 1.5603764 1.5863338 1.6275310 1.6426795 1.6604982 1.7013706 1.7309767 1.7422687 1.7816114 1.8220480 1.8346628 1.8777514 1.8864702 1.9198277 1.9308264 1.9783260 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) : 0.1 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 15 713 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.04444 1797 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5140909 -6.5140637 -6.5140600 -6.5120017 -6.5119880 -6.5116776 -6.5116702 -6.5045837 -6.5045749 -6.5045521 -6.5044925 -5.7619161 -5.7619133 -3.3037230 -3.3037172 -3.2772302 -3.2772286 -3.2565102 -3.2565075 -1.5161904 -1.5158184 -1.5101201 -1.5099882 -1.5088083 -1.5082031 -1.5055176 -1.5050772 -1.5036455 -1.5030760 -1.5029178 -1.5021989 -1.5019447 -1.5018422 -1.5014266 -1.5012756 -1.4993144 -1.4988579 -1.4971820 -1.4966301 -0.2840566 -0.1897684 -0.1216454 -0.0684697 0.2205472 0.2691616 0.3314752 0.4000412 0.4574925 0.4934163 0.4964777 0.5033071 0.5088807 0.5148493 0.5259196 0.5349568 0.5459941 0.5561735 0.7415797 0.7656486 0.7758588 0.7945674 0.8890012 0.9103715 0.9553866 0.9995125 1.0359357 1.1318683 1.1719570 1.2026170 1.2453210 1.2896151 1.3424836 1.3522978 1.3962220 1.4264357 1.4383139 1.4897176 1.5297371 1.5393085 1.5550194 1.6035672 1.6280738 1.6492132 1.6747455 1.7072820 1.7347976 1.7366300 1.7912538 1.7960458 1.8151964 1.8819329 1.9052693 1.9284637 1.9358716 1.9887056 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)) : 0.190 2543.629 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.06667 1798 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140962 -6.5140665 -6.5140647 -6.5120009 -6.5119881 -6.5116773 -6.5116700 -6.5045833 -6.5045735 -6.5045514 -6.5044926 -5.7619145 -5.7619117 -3.3037519 -3.3037462 -3.2772274 -3.2772259 -3.2565078 -3.2565050 -1.5160328 -1.5156586 -1.5099022 -1.5098145 -1.5088926 -1.5082798 -1.5055849 -1.5051453 -1.5035945 -1.5030207 -1.5029145 -1.5021774 -1.5020077 -1.5019023 -1.5014943 -1.5013398 -1.4993018 -1.4988404 -1.4971780 -1.4966280 -0.2814469 -0.1873840 -0.1191798 -0.0662439 0.2229472 0.2713681 0.3330316 0.4010998 0.4558389 0.4899101 0.4981043 0.5013768 0.5106732 0.5139812 0.5270278 0.5342426 0.5466713 0.5562650 0.7420188 0.7575524 0.7696592 0.7917813 0.8681891 0.9104847 0.9289052 0.9757921 1.0390211 1.1361308 1.1972191 1.2139056 1.2573676 1.2915975 1.3301414 1.3648569 1.3674004 1.4227408 1.4495933 1.4753095 1.5136450 1.5338825 1.5809502 1.6088471 1.6392876 1.6506534 1.6777161 1.7090684 1.7429360 1.7499477 1.7696869 1.7925880 1.8148991 1.8710700 1.9113772 1.9456038 1.9543314 1.9818324 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)) : 0.160 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= 0.25000 0.27273 0.08889 1799 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140991 -6.5140708 -6.5140687 -6.5119961 -6.5119890 -6.5116748 -6.5116686 -6.5045803 -6.5045696 -6.5045503 -6.5044909 -5.7619121 -5.7619095 -3.3037916 -3.3037852 -3.2772232 -3.2772221 -3.2565043 -3.2565011 -1.5157906 -1.5154293 -1.5096022 -1.5095288 -1.5089853 -1.5083672 -1.5056589 -1.5052092 -1.5034735 -1.5029636 -1.5028869 -1.5021632 -1.5020573 -1.5019388 -1.5015713 -1.5013998 -1.4992604 -1.4987917 -1.4971701 -1.4966001 -0.2777981 -0.1840559 -0.1157354 -0.0631414 0.2262841 0.2744262 0.3351191 0.4025398 0.4537723 0.4859430 0.4983879 0.5007660 0.5100824 0.5149231 0.5281761 0.5325304 0.5469430 0.5567948 0.7374168 0.7426485 0.7699267 0.7913719 0.8442055 0.8992332 0.9113184 0.9485804 1.0415630 1.1396756 1.2143080 1.2265199 1.2715506 1.2890477 1.3186141 1.3417985 1.3819289 1.4168901 1.4584134 1.4726555 1.4989887 1.5312845 1.5946341 1.6127110 1.6458010 1.6584457 1.6744045 1.7064051 1.7482878 1.7505630 1.7750596 1.7902929 1.8311156 1.8644286 1.9083703 1.9485508 1.9772683 1.9825475 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) : 0.1 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 15 710 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)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.11111 1800 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5141057 -6.5140788 -6.5140760 -6.5119952 -6.5119896 -6.5116733 -6.5116678 -6.5045811 -6.5045672 -6.5045485 -6.5044912 -5.7619093 -5.7619067 -3.3038405 -3.3038356 -3.2772184 -3.2772174 -3.2564999 -3.2564969 -1.5154993 -1.5151649 -1.5092866 -1.5092098 -1.5090469 -1.5084845 -1.5057486 -1.5053163 -1.5033851 -1.5029385 -1.5028478 -1.5021920 -1.5021665 -1.5020117 -1.5016459 -1.5014959 -1.4992451 -1.4987600 -1.4971623 -1.4966030 -0.2731153 -0.1797952 -0.1113209 -0.0591774 0.2305319 0.2783004 0.3376314 0.4043174 0.4513920 0.4818281 0.4950013 0.5031488 0.5084249 0.5160964 0.5285924 0.5300689 0.5465518 0.5578563 0.7157918 0.7429078 0.7695075 0.7900514 0.8225881 0.8688195 0.9075964 0.9245109 1.0435540 1.1424830 1.2049374 1.2423133 1.2733280 1.2931953 1.3114642 1.3331147 1.3857369 1.4208881 1.4500994 1.4843201 1.5062879 1.5279893 1.5838995 1.6244971 1.6403299 1.6596155 1.6786500 1.7124451 1.7439663 1.7529257 1.7704152 1.8149136 1.8469184 1.8746455 1.9062839 1.9398058 1.9763374 1.9960646 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.13333 1801 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5141112 -6.5140878 -6.5140827 -6.5119947 -6.5119900 -6.5116721 -6.5116673 -6.5045813 -6.5045645 -6.5045467 -6.5044925 -5.7619059 -5.7619035 -3.3038988 -3.3038948 -3.2772128 -3.2772119 -3.2564950 -3.2564921 -1.5151204 -1.5148492 -1.5093371 -1.5088446 -1.5087275 -1.5086081 -1.5058884 -1.5054309 -1.5032996 -1.5029518 -1.5027482 -1.5023010 -1.5021994 -1.5019997 -1.5017638 -1.5016205 -1.4992189 -1.4987345 -1.4971498 -1.4966374 -0.2674054 -0.1746174 -0.1059472 -0.0543732 0.2356538 0.2829435 0.3404101 0.4063913 0.4487304 0.4774975 0.4907500 0.5041426 0.5077864 0.5147906 0.5259236 0.5300993 0.5457347 0.5591174 0.6956368 0.7422016 0.7635822 0.7854022 0.8110294 0.8395694 0.8843303 0.9203449 1.0448410 1.1441294 1.1865261 1.2342094 1.2559393 1.3054887 1.3257970 1.3268501 1.3850068 1.4257369 1.4601617 1.4790822 1.5159001 1.5425241 1.5766123 1.6186302 1.6287552 1.6615428 1.6805899 1.7265262 1.7450130 1.7550430 1.7721102 1.8298203 1.8652271 1.8928663 1.9210750 1.9291789 1.9708489 1.9872841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.15556 1802 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141260 -6.5141226 -6.5140937 -6.5140902 -6.5119925 -6.5119898 -6.5116716 -6.5116672 -6.5045798 -6.5045629 -6.5045431 -6.5044949 -5.7619021 -5.7618998 -3.3039654 -3.3039623 -3.2772068 -3.2772057 -3.2564893 -3.2564869 -1.5147842 -1.5144969 -1.5095125 -1.5089069 -1.5082966 -1.5082242 -1.5060105 -1.5055507 -1.5032411 -1.5029806 -1.5026777 -1.5024685 -1.5022175 -1.5020229 -1.5019020 -1.5016803 -1.4992013 -1.4987081 -1.4971226 -1.4966493 -0.2606781 -0.1685432 -0.0996298 -0.0487579 0.2415976 0.2882908 0.3432216 0.4087191 0.4456943 0.4725732 0.4854142 0.5023875 0.5079280 0.5095742 0.5252182 0.5298123 0.5448813 0.5601063 0.6787880 0.7358196 0.7531560 0.7800799 0.8047357 0.8182914 0.8573884 0.9221913 1.0449818 1.1428174 1.1652355 1.2119405 1.2394279 1.2983221 1.3185421 1.3663795 1.3728784 1.4502127 1.4544174 1.4730514 1.5253484 1.5564488 1.5790933 1.6124830 1.6221148 1.6659058 1.6763419 1.7239290 1.7476697 1.7715818 1.7846500 1.8361080 1.8727507 1.9163814 1.9269052 1.9496446 1.9624385 1.9841379 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)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.17778 1803 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141348 -6.5141285 -6.5141067 -6.5141019 -6.5119914 -6.5119870 -6.5116698 -6.5116667 -6.5045786 -6.5045606 -6.5045380 -6.5044927 -5.7618979 -5.7618957 -3.3040383 -3.3040354 -3.2771995 -3.2771989 -3.2564822 -3.2564805 -1.5143897 -1.5141676 -1.5096932 -1.5090938 -1.5078218 -1.5077129 -1.5061799 -1.5056719 -1.5032561 -1.5029563 -1.5027136 -1.5025521 -1.5021682 -1.5021103 -1.5018739 -1.5017369 -1.4991627 -1.4986375 -1.4970955 -1.4965964 -0.2529456 -0.1616010 -0.0923884 -0.0423713 0.2482898 0.2942510 0.3457251 0.4112711 0.4418946 0.4658895 0.4787638 0.4978463 0.5012750 0.5103061 0.5258338 0.5281842 0.5443418 0.5604941 0.6660683 0.7194749 0.7493786 0.7680341 0.7893370 0.8171711 0.8361246 0.9245730 1.0431422 1.1313963 1.1506606 1.1874441 1.2202937 1.2890472 1.3136353 1.3627093 1.4060471 1.4279763 1.4724051 1.4802503 1.5175884 1.5651364 1.5933554 1.6115755 1.6309726 1.6555045 1.6859072 1.7286204 1.7420144 1.7739977 1.8172549 1.8393990 1.8671062 1.9252146 1.9430267 1.9608230 1.9771579 1.9959501 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= 0.25000 0.27273 0.20000 1804 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141446 -6.5141339 -6.5141145 -6.5141109 -6.5119898 -6.5119855 -6.5116706 -6.5116636 -6.5045773 -6.5045570 -6.5045357 -6.5044940 -5.7618933 -5.7618913 -3.3041164 -3.3041143 -3.2771923 -3.2771910 -3.2564758 -3.2564742 -1.5139826 -1.5137918 -1.5098837 -1.5092893 -1.5072518 -1.5071258 -1.5063139 -1.5057902 -1.5033340 -1.5029108 -1.5028557 -1.5025743 -1.5022888 -1.5020448 -1.5018882 -1.5016743 -1.4991408 -1.4985826 -1.4970862 -1.4966018 -0.2442240 -0.1538281 -0.0842504 -0.0352670 0.2556161 0.3007021 0.3474228 0.4140071 0.4359423 0.4559381 0.4718227 0.4900890 0.4985115 0.5099445 0.5243926 0.5266124 0.5442937 0.5601977 0.6573726 0.7022809 0.7431622 0.7532293 0.7726206 0.8213345 0.8265516 0.9265952 1.0381112 1.1109705 1.1406548 1.1687128 1.1976962 1.2777669 1.3128090 1.3584618 1.3986319 1.4328717 1.4749260 1.4873992 1.5142153 1.5766974 1.5990732 1.6211467 1.6319136 1.6655514 1.6973813 1.7277308 1.7554302 1.7773819 1.8181392 1.8448197 1.8806432 1.9184651 1.9460907 1.9750768 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= 0.25000 0.27273 0.22222 1805 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141552 -6.5141410 -6.5141238 -6.5141213 -6.5119877 -6.5119846 -6.5116725 -6.5116668 -6.5045787 -6.5045551 -6.5045336 -6.5044951 -5.7618886 -5.7618868 -3.3041983 -3.3041972 -3.2771848 -3.2771838 -3.2564692 -3.2564675 -1.5135739 -1.5134284 -1.5100617 -1.5094972 -1.5068182 -1.5065949 -1.5063229 -1.5059636 -1.5034740 -1.5031126 -1.5029015 -1.5026223 -1.5024505 -1.5019404 -1.5018198 -1.5015508 -1.4991257 -1.4985855 -1.4970515 -1.4966125 -0.2345349 -0.1452744 -0.0752508 -0.0275174 0.2633892 0.3074713 0.3476137 0.4166387 0.4244867 0.4459584 0.4654700 0.4837221 0.4962587 0.5075919 0.5192749 0.5260347 0.5446350 0.5594815 0.6520177 0.6882702 0.7255155 0.7478957 0.7551710 0.8261847 0.8274191 0.9275337 1.0289902 1.0896734 1.1275707 1.1571590 1.1747029 1.2660656 1.3157775 1.3571665 1.3698210 1.4281081 1.4661839 1.4891122 1.5369106 1.5808306 1.5996410 1.6214710 1.6421681 1.7020665 1.7025946 1.7249207 1.7765428 1.7903391 1.8022314 1.8414278 1.9024275 1.9123442 1.9551651 1.9796124 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)) : 0.160 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= 0.25000 0.27273 0.24444 1806 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141641 -6.5141490 -6.5141357 -6.5141331 -6.5119847 -6.5119821 -6.5116710 -6.5116662 -6.5045784 -6.5045521 -6.5045310 -6.5044947 -5.7618838 -5.7618821 -3.3042833 -3.3042813 -3.2771767 -3.2771759 -3.2564621 -3.2564603 -1.5131841 -1.5130443 -1.5102244 -1.5097024 -1.5067839 -1.5063747 -1.5059095 -1.5058068 -1.5036291 -1.5032874 -1.5030956 -1.5026673 -1.5025261 -1.5019352 -1.5016013 -1.5013514 -1.4990793 -1.4985350 -1.4970310 -1.4966023 -0.2239051 -0.1360069 -0.0654353 -0.0192202 0.2712733 0.3142998 0.3453865 0.4059446 0.4201526 0.4389761 0.4593753 0.4783420 0.4942013 0.5028584 0.5130800 0.5240828 0.5451824 0.5587903 0.6491521 0.6780915 0.7094870 0.7307175 0.7516716 0.8312015 0.8332124 0.9264632 1.0163930 1.0688250 1.1143257 1.1467385 1.1555837 1.2566563 1.3189156 1.3427839 1.3566000 1.4065789 1.4512845 1.4908781 1.5555417 1.5826200 1.6001493 1.6179332 1.6782813 1.7030136 1.7141650 1.7564405 1.7732476 1.7867203 1.8204619 1.8412931 1.8979659 1.9162011 1.9831199 1.9857507 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= 0.25000 0.27273 0.26667 1807 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141698 -6.5141559 -6.5141442 -6.5141398 -6.5119856 -6.5119812 -6.5116695 -6.5116667 -6.5045774 -6.5045478 -6.5045305 -6.5044931 -5.7618790 -5.7618773 -3.3043675 -3.3043657 -3.2771689 -3.2771681 -3.2564544 -3.2564536 -1.5127844 -1.5126481 -1.5104015 -1.5099262 -1.5069369 -1.5064684 -1.5053226 -1.5052036 -1.5037789 -1.5034428 -1.5032579 -1.5028361 -1.5024560 -1.5019523 -1.5013500 -1.5011171 -1.4990433 -1.4985130 -1.4970142 -1.4966107 -0.2123703 -0.1261165 -0.0548659 -0.0105066 0.2785518 0.3207327 0.3399141 0.3870167 0.4204661 0.4343641 0.4539903 0.4731874 0.4912135 0.4968147 0.5068392 0.5206909 0.5457785 0.5583224 0.6480217 0.6710843 0.6978997 0.7139772 0.7505341 0.8376613 0.8396050 0.9222775 1.0025019 1.0493675 1.0995264 1.1345000 1.1448523 1.2498848 1.3069845 1.3339213 1.3502507 1.3846708 1.4370038 1.4889202 1.5491854 1.5705508 1.6180457 1.6373190 1.6970327 1.7055963 1.7278527 1.7617494 1.7829255 1.8048283 1.8202832 1.8557914 1.9035076 1.9181000 1.9867440 1.9985248 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= 0.25000 0.27273 0.28889 1808 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141820 -6.5141682 -6.5141517 -6.5141500 -6.5119856 -6.5119820 -6.5116686 -6.5116668 -6.5045764 -6.5045451 -6.5045283 -6.5044928 -5.7618742 -5.7618726 -3.3044517 -3.3044487 -3.2771612 -3.2771603 -3.2564473 -3.2564466 -1.5124628 -1.5123381 -1.5105996 -1.5101691 -1.5071228 -1.5066593 -1.5047522 -1.5046206 -1.5039423 -1.5036014 -1.5034365 -1.5030249 -1.5023953 -1.5019171 -1.5010912 -1.5009103 -1.4989913 -1.4984908 -1.4969990 -1.4966420 -0.1999780 -0.1157281 -0.0436245 -0.0015565 0.2834544 0.3250544 0.3326819 0.3698206 0.4141628 0.4351188 0.4499507 0.4677457 0.4831539 0.4941858 0.5013457 0.5162729 0.5463406 0.5578842 0.6480339 0.6659733 0.6913586 0.7013409 0.7490171 0.8435963 0.8467599 0.9141763 0.9895720 1.0325339 1.0816938 1.1244052 1.1401249 1.2429187 1.2859019 1.3302021 1.3387159 1.3722663 1.4265083 1.4817775 1.5445893 1.5512795 1.6216459 1.6704802 1.6981901 1.7059254 1.7374577 1.7705713 1.7869037 1.8215300 1.8485282 1.8610146 1.8988677 1.9501275 1.9870357 1.9918617 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.31111 1809 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141792 -6.5141655 -6.5141592 -6.5119864 -6.5119845 -6.5116664 -6.5116657 -6.5045757 -6.5045452 -6.5045262 -6.5044910 -5.7618697 -5.7618681 -3.3045330 -3.3045297 -3.2771534 -3.2771532 -3.2564408 -3.2564402 -1.5121721 -1.5119708 -1.5107825 -1.5104304 -1.5072559 -1.5068409 -1.5043925 -1.5040961 -1.5040050 -1.5036631 -1.5035772 -1.5032341 -1.5023876 -1.5019085 -1.5008214 -1.5006615 -1.4989581 -1.4985088 -1.4969604 -1.4966365 -0.1867882 -0.1050140 -0.0318220 0.0073900 0.2819952 0.3205678 0.3332142 0.3556192 0.4037985 0.4386226 0.4472563 0.4621586 0.4726039 0.4934071 0.4970390 0.5114889 0.5468105 0.5571691 0.6487469 0.6619629 0.6887025 0.6940467 0.7469017 0.8470789 0.8546679 0.9027196 0.9786952 1.0193032 1.0629932 1.1172322 1.1389929 1.2301056 1.2714394 1.3080537 1.3320356 1.3730313 1.4185182 1.4735575 1.5263992 1.5495487 1.6207503 1.6713178 1.6973963 1.7183716 1.7475202 1.7606111 1.8167176 1.8393288 1.8488093 1.8938120 1.9028466 1.9736460 1.9879041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.33333 1810 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141944 -6.5141878 -6.5141723 -6.5141684 -6.5119875 -6.5119845 -6.5116673 -6.5116663 -6.5045772 -6.5045433 -6.5045276 -6.5044897 -5.7618652 -5.7618639 -3.3046084 -3.3046063 -3.2771467 -3.2771461 -3.2564347 -3.2564338 -1.5119478 -1.5117006 -1.5109317 -1.5106297 -1.5074160 -1.5070229 -1.5043884 -1.5041249 -1.5038398 -1.5037298 -1.5033018 -1.5031346 -1.5023455 -1.5018934 -1.5005595 -1.5004006 -1.4989223 -1.4985127 -1.4969636 -1.4966772 -0.1728848 -0.0942158 -0.0196117 0.0160200 0.2715194 0.3139266 0.3357200 0.3460158 0.3928634 0.4393706 0.4470671 0.4577252 0.4629376 0.4915768 0.4949344 0.5071833 0.5471373 0.5559971 0.6498299 0.6591477 0.6855902 0.6948114 0.7442414 0.8462454 0.8622191 0.8905614 0.9698020 1.0105216 1.0454578 1.1134278 1.1391070 1.2106635 1.2620356 1.2855416 1.3213839 1.3817478 1.4098363 1.4690929 1.5050368 1.5540554 1.6128875 1.6654891 1.6886696 1.7195605 1.7410648 1.7879576 1.8314016 1.8411550 1.8695633 1.9036268 1.9430343 1.9786729 1.9868959 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)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.35556 1811 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142045 -6.5141998 -6.5141806 -6.5141778 -6.5119892 -6.5119844 -6.5116676 -6.5116668 -6.5045785 -6.5045433 -6.5045291 -6.5044892 -5.7618613 -5.7618600 -3.3046796 -3.3046770 -3.2771403 -3.2771398 -3.2564292 -3.2564283 -1.5118419 -1.5114647 -1.5110680 -1.5107001 -1.5075579 -1.5072010 -1.5045131 -1.5042665 -1.5040494 -1.5038545 -1.5028282 -1.5027903 -1.5022769 -1.5019055 -1.5003065 -1.5001628 -1.4988777 -1.4985462 -1.4969890 -1.4966807 -0.1583774 -0.0836781 -0.0072064 0.0239427 0.2563512 0.3029716 0.3343839 0.3443857 0.3831480 0.4351363 0.4470736 0.4552451 0.4590920 0.4885891 0.4940897 0.5042197 0.5472609 0.5543573 0.6510622 0.6576833 0.6833066 0.7003425 0.7412778 0.8386976 0.8675343 0.8818074 0.9627907 1.0068288 1.0304502 1.1127927 1.1384948 1.1897938 1.2444425 1.2741672 1.3099823 1.3924582 1.4015858 1.4644642 1.4906109 1.5562003 1.6025040 1.6546059 1.6864474 1.7079927 1.7370782 1.8106476 1.8302785 1.8511005 1.8902803 1.9306659 1.9627258 1.9854785 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= 0.25000 0.27273 0.37778 1812 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142098 -6.5142064 -6.5141877 -6.5141828 -6.5119891 -6.5119836 -6.5116669 -6.5116660 -6.5045784 -6.5045430 -6.5045271 -6.5044874 -5.7618575 -5.7618565 -3.3047421 -3.3047405 -3.2771344 -3.2771339 -3.2564239 -3.2564231 -1.5118057 -1.5112335 -1.5112139 -1.5106754 -1.5076546 -1.5073350 -1.5046164 -1.5044306 -1.5041956 -1.5040032 -1.5024776 -1.5023661 -1.5020964 -1.5018655 -1.5000482 -1.4999017 -1.4988419 -1.4985421 -1.4969621 -1.4966854 -0.1434159 -0.0738897 0.0050927 0.0307345 0.2410165 0.2881970 0.3277752 0.3465219 0.3766836 0.4299135 0.4430896 0.4543780 0.4628843 0.4856296 0.4927685 0.5028899 0.5470960 0.5524150 0.6522999 0.6573664 0.6826955 0.7082764 0.7383593 0.8251410 0.8659777 0.8800182 0.9583338 1.0080609 1.0193804 1.1131975 1.1360900 1.1715631 1.2198130 1.2714005 1.2986381 1.3921965 1.4072381 1.4506205 1.4919964 1.5493928 1.5986060 1.6382754 1.6850761 1.6969243 1.7372633 1.8061157 1.8354113 1.8651159 1.9212306 1.9351725 1.9887014 1.9944984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.40000 1813 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142150 -6.5142075 -6.5141910 -6.5141893 -6.5119887 -6.5119815 -6.5116647 -6.5116625 -6.5045758 -6.5045402 -6.5045246 -6.5044843 -5.7618543 -5.7618534 -3.3047962 -3.3047945 -3.2771291 -3.2771286 -3.2564185 -3.2564179 -1.5117762 -1.5113730 -1.5110281 -1.5105823 -1.5076689 -1.5074714 -1.5047023 -1.5045198 -1.5042947 -1.5040800 -1.5023564 -1.5020243 -1.5018170 -1.5017507 -1.4997866 -1.4996494 -1.4987796 -1.4985170 -1.4969078 -1.4967289 -0.1282092 -0.0655282 0.0168430 0.0360607 0.2277206 0.2726693 0.3186075 0.3435394 0.3766328 0.4255762 0.4396126 0.4553716 0.4679191 0.4827758 0.4912722 0.5024347 0.5465194 0.5505132 0.6535101 0.6577106 0.6835091 0.7177776 0.7358391 0.8090553 0.8582546 0.8811094 0.9572124 1.0099128 1.0169753 1.1089866 1.1335357 1.1596720 1.1942438 1.2715993 1.2865970 1.3910347 1.4119298 1.4407774 1.5009733 1.5345742 1.5982727 1.6251134 1.6669306 1.7043043 1.7357868 1.7931527 1.8459672 1.8737336 1.9271027 1.9557074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.42222 1814 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142226 -6.5142200 -6.5141993 -6.5141959 -6.5119894 -6.5119819 -6.5116667 -6.5116639 -6.5045761 -6.5045421 -6.5045261 -6.5044840 -5.7618518 -5.7618510 -3.3048421 -3.3048402 -3.2771254 -3.2771245 -3.2564150 -3.2564145 -1.5118379 -1.5115045 -1.5109111 -1.5105372 -1.5077706 -1.5076271 -1.5048016 -1.5046649 -1.5044110 -1.5042445 -1.5023189 -1.5019313 -1.5015687 -1.5015190 -1.4996132 -1.4994964 -1.4987431 -1.4985191 -1.4969171 -1.4967623 -0.1130480 -0.0594787 0.0273409 0.0399529 0.2174166 0.2583090 0.3091429 0.3345652 0.3820740 0.4218440 0.4384452 0.4572249 0.4723933 0.4799649 0.4902371 0.5019372 0.5454776 0.5490435 0.6546474 0.6582642 0.6855160 0.7280003 0.7340874 0.7931294 0.8479864 0.8803932 0.9592678 1.0091573 1.0259552 1.0969127 1.1307066 1.1576734 1.1691938 1.2680367 1.2796137 1.3938812 1.4010771 1.4491126 1.5057694 1.5239934 1.5861437 1.6275236 1.6464485 1.7147471 1.7299194 1.7819850 1.8559022 1.8796266 1.9198082 1.9796057 1.9978898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.44444 1815 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142261 -6.5142042 -6.5141978 -6.5119855 -6.5119802 -6.5116696 -6.5116629 -6.5045747 -6.5045406 -6.5045225 -6.5044805 -5.7618497 -5.7618492 -3.3048762 -3.3048752 -3.2771225 -3.2771215 -3.2564116 -3.2564105 -1.5118573 -1.5115728 -1.5108219 -1.5104604 -1.5078571 -1.5077142 -1.5048721 -1.5047451 -1.5044837 -1.5042675 -1.5022445 -1.5019041 -1.5013355 -1.5012505 -1.4994639 -1.4993941 -1.4987031 -1.4984772 -1.4968856 -1.4967732 -0.0983419 -0.0567184 0.0352644 0.0433021 0.2102359 0.2464399 0.3014903 0.3234759 0.3891785 0.4180257 0.4394117 0.4594400 0.4754289 0.4773877 0.4900441 0.5009696 0.5443531 0.5480297 0.6556437 0.6587445 0.6884292 0.7318261 0.7394567 0.7790729 0.8368813 0.8778796 0.9632724 1.0123318 1.0380935 1.0820643 1.1249035 1.1451728 1.1646671 1.2538427 1.2849436 1.3813705 1.4055760 1.4633695 1.4922468 1.5342117 1.5670643 1.6259266 1.6391174 1.7175199 1.7273884 1.7736972 1.8640176 1.8830994 1.9174950 1.9797225 1.9934640 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.27273 0.46667 1816 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142276 -6.5142044 -6.5141992 -6.5119796 -6.5119793 -6.5116676 -6.5116624 -6.5045745 -6.5045383 -6.5045195 -6.5044797 -5.7618482 -5.7618479 -3.3048991 -3.3048986 -3.2771197 -3.2771189 -3.2564091 -3.2564083 -1.5118404 -1.5115819 -1.5107401 -1.5103982 -1.5078682 -1.5077480 -1.5049114 -1.5047884 -1.5044967 -1.5043194 -1.5022007 -1.5018642 -1.5011664 -1.5010785 -1.4993460 -1.4992975 -1.4986630 -1.4984651 -1.4968398 -1.4967590 -0.0846668 -0.0580042 0.0390917 0.0473445 0.2057776 0.2380521 0.2972039 0.3130328 0.3960238 0.4139470 0.4413700 0.4615943 0.4742167 0.4777441 0.4906893 0.4996248 0.5436105 0.5472888 0.6564105 0.6590397 0.6916147 0.7308132 0.7490323 0.7682597 0.8267932 0.8749815 0.9674377 1.0194345 1.0474915 1.0722682 1.1176670 1.1238477 1.1751736 1.2389221 1.2928822 1.3661614 1.4178750 1.4662652 1.4881582 1.5469018 1.5503203 1.6058646 1.6532337 1.7037536 1.7382010 1.7664392 1.8691149 1.8842831 1.9220865 1.9625380 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 90 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 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.27273 0.48889 1817 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142296 -6.5142278 -6.5142048 -6.5142003 -6.5119795 -6.5119792 -6.5116676 -6.5116623 -6.5045743 -6.5045376 -6.5045188 -6.5044794 -5.7618475 -5.7618474 -3.3049109 -3.3049103 -3.2771186 -3.2771178 -3.2564081 -3.2564073 -1.5118540 -1.5116069 -1.5107034 -1.5103728 -1.5078856 -1.5077816 -1.5049283 -1.5047721 -1.5045187 -1.5043462 -1.5021823 -1.5018361 -1.5010866 -1.5010008 -1.4992900 -1.4992573 -1.4986354 -1.4984720 -1.4968206 -1.4967759 -0.0728450 -0.0634345 0.0402653 0.0502811 0.2036181 0.2337495 0.2965982 0.3056085 0.4014834 0.4099944 0.4428931 0.4631346 0.4723358 0.4783789 0.4915221 0.4984940 0.5433177 0.5468456 0.6568342 0.6591608 0.6938601 0.7300086 0.7560655 0.7615609 0.8203279 0.8731204 0.9700483 1.0293927 1.0417896 1.0805610 1.1006741 1.1167631 1.1842075 1.2277973 1.2992293 1.3561606 1.4321902 1.4512690 1.5025070 1.5289122 1.5677056 1.5864029 1.6672892 1.6894128 1.7488233 1.7583314 1.8712241 1.8845006 1.9324157 1.9464357 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)) : 0.160 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= 0.25000 0.31818 0.00000 1818 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140891 -6.5140609 -6.5140522 -6.5120016 -6.5119860 -6.5116776 -6.5116704 -6.5045803 -6.5045737 -6.5045486 -6.5044969 -5.7619172 -5.7619149 -3.3036985 -3.3036943 -3.2772325 -3.2772306 -3.2565118 -3.2565089 -1.5162755 -1.5159942 -1.5103041 -1.5101439 -1.5087128 -1.5081589 -1.5054887 -1.5050359 -1.5036452 -1.5031141 -1.5029084 -1.5022879 -1.5017774 -1.5016760 -1.5014038 -1.5012602 -1.4992674 -1.4988564 -1.4971689 -1.4966404 -0.2797946 -0.2023540 -0.1210055 -0.0744510 0.2275658 0.2714444 0.3472215 0.3944099 0.4532007 0.4936455 0.4943194 0.5003558 0.5079867 0.5161360 0.5243020 0.5336364 0.5443639 0.5546838 0.7264887 0.7508454 0.7995480 0.8125905 0.8989545 0.9035821 0.9866823 1.0202783 1.0255133 1.1092355 1.1507634 1.1815716 1.2694051 1.2908043 1.3375726 1.3633015 1.4424817 1.4576590 1.4624343 1.4777554 1.5284116 1.5678217 1.5732063 1.5803604 1.6135883 1.6327313 1.6443708 1.6874602 1.7196478 1.7436145 1.7683291 1.8203988 1.8299213 1.8444942 1.8904942 1.9202105 1.9310327 1.9695002 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= 0.25000 0.31818 0.02222 1819 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140892 -6.5140588 -6.5140521 -6.5119999 -6.5119839 -6.5116759 -6.5116688 -6.5045779 -6.5045719 -6.5045469 -6.5044963 -5.7619168 -5.7619145 -3.3037042 -3.3036996 -3.2772317 -3.2772298 -3.2565112 -3.2565080 -1.5162171 -1.5159548 -1.5102410 -1.5100817 -1.5086847 -1.5081671 -1.5054689 -1.5050233 -1.5035924 -1.5031002 -1.5028935 -1.5022772 -1.5017970 -1.5016473 -1.5014029 -1.5012600 -1.4992218 -1.4988455 -1.4971395 -1.4966628 -0.2792737 -0.2018668 -0.1205163 -0.0740006 0.2280344 0.2718864 0.3475460 0.3946176 0.4528518 0.4921200 0.4944657 0.5018475 0.5077017 0.5156510 0.5246721 0.5338012 0.5445069 0.5545854 0.7265874 0.7510664 0.7973037 0.8101744 0.8937020 0.9035101 0.9787188 1.0139542 1.0272549 1.1107635 1.1569924 1.1888521 1.2697770 1.2928730 1.3400376 1.3643024 1.4308900 1.4426752 1.4604565 1.4961362 1.5289030 1.5571758 1.5703357 1.5855310 1.6103342 1.6371083 1.6548540 1.6908647 1.7209775 1.7415947 1.7753365 1.8019844 1.8234542 1.8605852 1.8954494 1.9211468 1.9249401 1.9792875 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= 0.25000 0.31818 0.04444 1820 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140956 -6.5140618 -6.5140583 -6.5120005 -6.5119870 -6.5116761 -6.5116684 -6.5045780 -6.5045717 -6.5045486 -6.5044966 -5.7619159 -5.7619136 -3.3037225 -3.3037175 -3.2772301 -3.2772283 -3.2565099 -3.2565067 -1.5161331 -1.5158788 -1.5101113 -1.5100304 -1.5087668 -1.5082605 -1.5054786 -1.5050936 -1.5035634 -1.5030820 -1.5028963 -1.5022679 -1.5018618 -1.5017264 -1.5014787 -1.5013030 -1.4992149 -1.4988467 -1.4971521 -1.4966698 -0.2777116 -0.2004067 -0.1190507 -0.0726521 0.2294344 0.2732065 0.3485039 0.3952330 0.4518489 0.4885937 0.4958759 0.5034154 0.5076657 0.5143966 0.5256007 0.5340579 0.5449257 0.5542981 0.7268625 0.7516378 0.7870446 0.8076068 0.8785808 0.9041704 0.9588543 0.9969970 1.0303904 1.1141505 1.1746462 1.2076715 1.2698692 1.2971102 1.3445612 1.3659496 1.4068773 1.4317627 1.4576159 1.5000876 1.5270437 1.5458376 1.5698301 1.5922481 1.6156595 1.6398703 1.6652229 1.7033579 1.7325944 1.7396562 1.7752093 1.7880451 1.8135572 1.8674914 1.9084533 1.9167599 1.9343450 1.9794838 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.06667 1821 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140968 -6.5140664 -6.5140651 -6.5119975 -6.5119895 -6.5116743 -6.5116695 -6.5045808 -6.5045694 -6.5045480 -6.5044981 -5.7619142 -5.7619120 -3.3037512 -3.3037464 -3.2772269 -3.2772259 -3.2565073 -3.2565046 -1.5159916 -1.5156809 -1.5098636 -1.5098323 -1.5088523 -1.5083348 -1.5055300 -1.5051667 -1.5035279 -1.5030191 -1.5028837 -1.5022591 -1.5019437 -1.5018696 -1.5014976 -1.5013783 -1.4992260 -1.4988103 -1.4971643 -1.4966473 -0.2751104 -0.1979778 -0.1166117 -0.0704102 0.2317557 0.2753904 0.3500514 0.3962379 0.4503129 0.4846568 0.4980170 0.5023739 0.5092754 0.5129622 0.5267979 0.5338554 0.5455719 0.5538889 0.7272761 0.7519098 0.7694324 0.8071507 0.8572729 0.9053283 0.9325473 0.9731689 1.0332912 1.1178939 1.2005971 1.2309513 1.2681972 1.2985249 1.3404626 1.3762467 1.3793544 1.4396137 1.4512141 1.4787131 1.5249812 1.5321268 1.5834992 1.5948981 1.6345194 1.6366288 1.6673415 1.7161167 1.7409794 1.7499790 1.7639928 1.7892692 1.8120495 1.8639271 1.9019874 1.9396432 1.9533972 1.9605266 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.08889 1822 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5141009 -6.5140711 -6.5140707 -6.5119962 -6.5119895 -6.5116732 -6.5116684 -6.5045791 -6.5045678 -6.5045471 -6.5044968 -5.7619119 -5.7619097 -3.3037909 -3.3037858 -3.2772230 -3.2772220 -3.2565039 -3.2565011 -1.5157661 -1.5154660 -1.5096148 -1.5095481 -1.5089395 -1.5084340 -1.5056043 -1.5052391 -1.5034558 -1.5029588 -1.5028824 -1.5022394 -1.5020226 -1.5019194 -1.5015826 -1.5014526 -1.4992043 -1.4987746 -1.4971569 -1.4966366 -0.2714735 -0.1945862 -0.1132052 -0.0672848 0.2349779 0.2784144 0.3521060 0.3976030 0.4483708 0.4805962 0.4991031 0.5013941 0.5094103 0.5133608 0.5279888 0.5325994 0.5461448 0.5535951 0.7277295 0.7432987 0.7571313 0.8057577 0.8348390 0.9023272 0.9072346 0.9459413 1.0357893 1.1214209 1.2276692 1.2450726 1.2697706 1.2941379 1.3328933 1.3580340 1.3935955 1.4325589 1.4560124 1.4687888 1.5167256 1.5239616 1.5755211 1.6116909 1.6333156 1.6549555 1.6665808 1.7168154 1.7465164 1.7491064 1.7715194 1.7933479 1.8305081 1.8585292 1.8995975 1.9372073 1.9689193 1.9727506 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= 0.25000 0.31818 0.11111 1823 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5141069 -6.5140791 -6.5140763 -6.5119956 -6.5119899 -6.5116734 -6.5116698 -6.5045790 -6.5045676 -6.5045459 -6.5044980 -5.7619090 -5.7619070 -3.3038401 -3.3038362 -3.2772185 -3.2772175 -3.2564998 -3.2564973 -1.5154817 -1.5152011 -1.5092640 -1.5091946 -1.5090304 -1.5085516 -1.5057077 -1.5053662 -1.5033667 -1.5029570 -1.5028411 -1.5022514 -1.5021553 -1.5019736 -1.5017063 -1.5015496 -1.4991935 -1.4987598 -1.4971624 -1.4966471 -0.2668064 -0.1902421 -0.1088401 -0.0632907 0.2390702 0.2822400 0.3545340 0.3992943 0.4461148 0.4764849 0.4960198 0.5038241 0.5077345 0.5152364 0.5285159 0.5302434 0.5461247 0.5537967 0.7219033 0.7281132 0.7561822 0.7956052 0.8216191 0.8726432 0.9032445 0.9218835 1.0379082 1.1245288 1.2234524 1.2549832 1.2750467 1.2964843 1.3243781 1.3552084 1.3986075 1.4205907 1.4522294 1.4880645 1.5110136 1.5217878 1.5697773 1.6092179 1.6315577 1.6656338 1.6721877 1.7182225 1.7466842 1.7514145 1.7715131 1.8071979 1.8587340 1.8654056 1.8993451 1.9230463 1.9795398 1.9841784 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= 0.25000 0.31818 0.13333 1824 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141197 -6.5141148 -6.5140874 -6.5140841 -6.5119950 -6.5119896 -6.5116731 -6.5116699 -6.5045787 -6.5045662 -6.5045450 -6.5044990 -5.7619057 -5.7619037 -3.3038986 -3.3038956 -3.2772131 -3.2772122 -3.2564952 -3.2564925 -1.5151446 -1.5149025 -1.5092786 -1.5088582 -1.5087547 -1.5086609 -1.5058593 -1.5054852 -1.5032833 -1.5029863 -1.5027488 -1.5023118 -1.5022409 -1.5019966 -1.5018861 -1.5016576 -1.4991991 -1.4987377 -1.4971509 -1.4966482 -0.2611164 -0.1849595 -0.1035284 -0.0584482 0.2439893 0.2868133 0.3571279 0.4012874 0.4435569 0.4723023 0.4919751 0.5040263 0.5080234 0.5156372 0.5255736 0.5298855 0.5453732 0.5545326 0.7011226 0.7275361 0.7526164 0.7789820 0.8187806 0.8444820 0.8806368 0.9172585 1.0395408 1.1269329 1.2001129 1.2425992 1.2677740 1.3156609 1.3281547 1.3544409 1.3930017 1.4226275 1.4502787 1.4924895 1.5232820 1.5298602 1.5692201 1.6011434 1.6289268 1.6615025 1.6741724 1.7232680 1.7449106 1.7629604 1.7765093 1.8146331 1.8674439 1.8977986 1.9109316 1.9163929 1.9751129 1.9877342 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)) : 0.060 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= 0.25000 0.31818 0.15556 1825 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141252 -6.5141227 -6.5140930 -6.5140896 -6.5119919 -6.5119897 -6.5116716 -6.5116691 -6.5045781 -6.5045627 -6.5045416 -6.5044996 -5.7619018 -5.7619000 -3.3039643 -3.3039624 -3.2772066 -3.2772060 -3.2564887 -3.2564868 -1.5147755 -1.5145377 -1.5094534 -1.5089430 -1.5083041 -1.5082342 -1.5059650 -1.5055966 -1.5032213 -1.5030078 -1.5026452 -1.5024355 -1.5022453 -1.5020301 -1.5018852 -1.5017357 -1.4991675 -1.4987030 -1.4971309 -1.4966661 -0.2544131 -0.1787568 -0.0972864 -0.0527854 0.2496721 0.2920614 0.3595759 0.4035845 0.4405897 0.4678672 0.4870855 0.5014899 0.5093462 0.5116288 0.5243614 0.5293526 0.5443264 0.5553728 0.6834242 0.7232935 0.7424832 0.7704338 0.8070003 0.8303253 0.8534881 0.9193861 1.0403375 1.1278603 1.1745946 1.2162637 1.2556019 1.3031843 1.3478378 1.3677284 1.3837270 1.4274853 1.4493693 1.5024334 1.5191480 1.5492700 1.5801924 1.6035272 1.6210368 1.6558542 1.6742907 1.7192165 1.7381513 1.7791846 1.7956698 1.8201340 1.8600295 1.9167969 1.9336756 1.9417097 1.9742841 1.9926293 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= 0.25000 0.31818 0.17778 1826 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141325 -6.5141274 -6.5141024 -6.5140990 -6.5119897 -6.5119881 -6.5116708 -6.5116665 -6.5045773 -6.5045569 -6.5045386 -6.5044994 -5.7618977 -5.7618959 -3.3040378 -3.3040354 -3.2771997 -3.2771991 -3.2564827 -3.2564804 -1.5143813 -1.5141758 -1.5096239 -1.5091029 -1.5077942 -1.5077089 -1.5061010 -1.5057134 -1.5032539 -1.5029619 -1.5026716 -1.5025168 -1.5021861 -1.5021486 -1.5018365 -1.5017478 -1.4991340 -1.4986450 -1.4970940 -1.4966638 -0.2467098 -0.1716599 -0.0901363 -0.0463407 0.2560277 0.2978773 0.3614148 0.4062097 0.4368028 0.4626736 0.4810595 0.4970566 0.5026364 0.5120477 0.5253541 0.5272576 0.5435425 0.5559615 0.6698350 0.7103763 0.7362736 0.7637765 0.7856184 0.8261140 0.8355815 0.9223252 1.0396003 1.1248224 1.1517060 1.1896625 1.2357973 1.2861966 1.3459207 1.3780289 1.3980190 1.4042501 1.4790932 1.5008250 1.5165777 1.5620966 1.5955173 1.6119616 1.6225876 1.6441101 1.6836063 1.7226076 1.7286594 1.7813628 1.8158850 1.8261244 1.8598663 1.9264032 1.9600811 1.9707939 1.9789282 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= 0.25000 0.31818 0.20000 1827 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141456 -6.5141351 -6.5141141 -6.5141108 -6.5119887 -6.5119857 -6.5116699 -6.5116657 -6.5045770 -6.5045536 -6.5045341 -6.5045006 -5.7618931 -5.7618915 -3.3041163 -3.3041147 -3.2771922 -3.2771913 -3.2564760 -3.2564739 -1.5139782 -1.5138051 -1.5098157 -1.5093283 -1.5072577 -1.5071532 -1.5062807 -1.5058487 -1.5033501 -1.5029622 -1.5028518 -1.5025664 -1.5022974 -1.5020541 -1.5018360 -1.5016797 -1.4990981 -1.4986020 -1.4970473 -1.4966739 -0.2380234 -0.1637022 -0.0821067 -0.0391655 0.2629121 0.3041108 0.3620155 0.4092047 0.4311241 0.4558177 0.4740311 0.4889821 0.4983719 0.5118535 0.5232287 0.5262810 0.5433048 0.5562871 0.6603763 0.6950278 0.7323024 0.7504560 0.7684501 0.8140063 0.8379354 0.9251260 1.0362199 1.1119927 1.1370248 1.1671295 1.2116713 1.2676312 1.3472170 1.3661836 1.3810743 1.4171124 1.4945926 1.5044843 1.5234814 1.5711936 1.6016846 1.6121908 1.6262942 1.6581135 1.6927174 1.7173866 1.7471662 1.7800133 1.8063703 1.8307236 1.8923045 1.9248154 1.9707712 1.9902996 1.9957070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.22222 1828 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141550 -6.5141416 -6.5141270 -6.5141227 -6.5119880 -6.5119845 -6.5116695 -6.5116645 -6.5045753 -6.5045491 -6.5045332 -6.5044993 -5.7618884 -5.7618869 -3.3041983 -3.3041975 -3.2771842 -3.2771834 -3.2564681 -3.2564676 -1.5135447 -1.5134095 -1.5100157 -1.5095484 -1.5068226 -1.5066437 -1.5062868 -1.5059894 -1.5034615 -1.5031075 -1.5029767 -1.5025961 -1.5024325 -1.5019802 -1.5017684 -1.5015139 -1.4990629 -1.4985940 -1.4970328 -1.4966360 -0.2283758 -0.1549285 -0.0732358 -0.0313294 0.2700967 0.3105336 0.3606054 0.4123577 0.4215340 0.4477275 0.4672522 0.4813428 0.4955947 0.5094027 0.5177499 0.5260385 0.5435358 0.5566830 0.6544281 0.6825385 0.7218524 0.7386192 0.7531448 0.8112657 0.8428701 0.9271065 1.0290441 1.0919675 1.1271375 1.1509582 1.1867288 1.2506698 1.3344379 1.3553052 1.3792623 1.4046344 1.4888346 1.5177981 1.5431714 1.5791484 1.6014456 1.6058445 1.6367268 1.6894121 1.6945128 1.7242469 1.7635309 1.7879179 1.7991217 1.8352811 1.9140979 1.9263694 1.9742619 1.9929670 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= 0.25000 0.31818 0.24444 1829 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141634 -6.5141515 -6.5141358 -6.5141346 -6.5119871 -6.5119826 -6.5116668 -6.5116662 -6.5045718 -6.5045466 -6.5045337 -6.5044989 -5.7618837 -5.7618822 -3.3042830 -3.3042817 -3.2771763 -3.2771758 -3.2564613 -3.2564603 -1.5131581 -1.5130354 -1.5101970 -1.5097843 -1.5067782 -1.5064111 -1.5059011 -1.5057959 -1.5036103 -1.5032625 -1.5031419 -1.5027330 -1.5024546 -1.5019572 -1.5015553 -1.5013218 -1.4990370 -1.4985636 -1.4969913 -1.4966613 -0.2177960 -0.1453993 -0.0635733 -0.0229258 0.2771613 0.3167588 0.3564323 0.4057431 0.4165550 0.4408449 0.4611936 0.4752089 0.4932405 0.5043621 0.5115603 0.5240942 0.5440366 0.5575022 0.6511226 0.6738788 0.7073256 0.7251110 0.7459783 0.8145378 0.8481825 0.9273822 1.0180332 1.0711795 1.1174617 1.1385331 1.1641335 1.2373850 1.3066905 1.3574735 1.3772199 1.3849926 1.4751387 1.5164687 1.5660498 1.5811612 1.5931267 1.6136863 1.6684032 1.6921077 1.7030548 1.7461735 1.7629712 1.7971235 1.8260760 1.8399549 1.9050769 1.9312309 1.9954912 1.9995654 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= 0.25000 0.31818 0.26667 1830 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141688 -6.5141582 -6.5141462 -6.5141403 -6.5119854 -6.5119811 -6.5116662 -6.5116649 -6.5045735 -6.5045428 -6.5045330 -6.5044954 -5.7618789 -5.7618774 -3.3043677 -3.3043659 -3.2771684 -3.2771680 -3.2564544 -3.2564534 -1.5127536 -1.5126337 -1.5103761 -1.5099858 -1.5068985 -1.5065231 -1.5053304 -1.5051903 -1.5037823 -1.5034339 -1.5033124 -1.5028853 -1.5024089 -1.5019359 -1.5012984 -1.5011090 -1.4989971 -1.4985452 -1.4969758 -1.4966437 -0.2063211 -0.1351946 -0.0531863 -0.0140807 0.2832457 0.3219792 0.3493807 0.3886845 0.4177646 0.4364661 0.4557923 0.4701573 0.4910571 0.4973249 0.5052260 0.5204949 0.5446766 0.5587056 0.6496652 0.6684266 0.6954292 0.7102190 0.7443526 0.8204202 0.8532833 0.9247910 1.0049690 1.0519044 1.1053445 1.1281896 1.1467568 1.2278133 1.2802505 1.3449733 1.3692863 1.3817357 1.4610473 1.5079985 1.5581349 1.5717659 1.6107255 1.6383601 1.6815139 1.6974665 1.7234906 1.7392368 1.7942525 1.8086086 1.8429577 1.8568090 1.9081671 1.9216616 1.9983968 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= 0.25000 0.31818 0.28889 1831 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141679 -6.5141514 -6.5141496 -6.5119845 -6.5119825 -6.5116657 -6.5116645 -6.5045732 -6.5045391 -6.5045322 -6.5044947 -5.7618741 -5.7618727 -3.3044516 -3.3044493 -3.2771608 -3.2771604 -3.2564475 -3.2564465 -1.5124190 -1.5123030 -1.5105684 -1.5102096 -1.5070567 -1.5067010 -1.5047506 -1.5045948 -1.5039349 -1.5035900 -1.5034739 -1.5030628 -1.5023514 -1.5019036 -1.5010404 -1.5008670 -1.4989591 -1.4985315 -1.4969688 -1.4966575 -0.1940015 -0.1244270 -0.0421638 -0.0049663 0.2864106 0.3239131 0.3420327 0.3721370 0.4139443 0.4364928 0.4516756 0.4654992 0.4860119 0.4918111 0.4996121 0.5157580 0.5453763 0.5598980 0.6494226 0.6647737 0.6879084 0.6988181 0.7437214 0.8273285 0.8576349 0.9182381 0.9923164 1.0356001 1.0870806 1.1221554 1.1356810 1.2184263 1.2589087 1.3207523 1.3580849 1.3892060 1.4485090 1.4976601 1.5368386 1.5740863 1.6146687 1.6615977 1.6827566 1.7128988 1.7239787 1.7755174 1.7882353 1.8454918 1.8558844 1.8653867 1.9068602 1.9434156 1.9979783 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)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.31111 1832 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141852 -6.5141797 -6.5141654 -6.5141589 -6.5119846 -6.5119825 -6.5116674 -6.5116648 -6.5045726 -6.5045380 -6.5045323 -6.5044942 -5.7618696 -5.7618682 -3.3045327 -3.3045298 -3.2771538 -3.2771530 -3.2564410 -3.2564395 -1.5121779 -1.5119717 -1.5107306 -1.5104563 -1.5072300 -1.5068827 -1.5043920 -1.5041325 -1.5039963 -1.5037325 -1.5035529 -1.5032568 -1.5023053 -1.5018709 -1.5007877 -1.5006470 -1.4989164 -1.4985140 -1.4969527 -1.4966731 -0.1809009 -0.1132498 -0.0306263 0.0041865 0.2830989 0.3193232 0.3396864 0.3583902 0.4060227 0.4389102 0.4495398 0.4608714 0.4765300 0.4904218 0.4952713 0.5106751 0.5460620 0.5606655 0.6499264 0.6617765 0.6838225 0.6931702 0.7430685 0.8339739 0.8608036 0.9077018 0.9815322 1.0232416 1.0664319 1.1160794 1.1320940 1.2032806 1.2469652 1.2961403 1.3424374 1.3990979 1.4355083 1.4906166 1.5159455 1.5757663 1.6127705 1.6651340 1.6869019 1.7170390 1.7471586 1.7817668 1.8171819 1.8490960 1.8684001 1.8974122 1.9058395 1.9751023 1.9949135 1.9966928 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= 0.25000 0.31818 0.33333 1833 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141944 -6.5141887 -6.5141729 -6.5141698 -6.5119886 -6.5119842 -6.5116661 -6.5116652 -6.5045730 -6.5045381 -6.5045340 -6.5044924 -5.7618651 -5.7618640 -3.3046086 -3.3046065 -3.2771466 -3.2771462 -3.2564344 -3.2564334 -1.5119342 -1.5117045 -1.5109282 -1.5106669 -1.5073894 -1.5070561 -1.5043997 -1.5041236 -1.5038891 -1.5037804 -1.5032925 -1.5031502 -1.5022711 -1.5018679 -1.5005405 -1.5004048 -1.4988680 -1.4985153 -1.4969881 -1.4967017 -0.1671085 -0.1018790 -0.0187407 0.0130731 0.2718056 0.3100700 0.3394703 0.3501364 0.3971359 0.4392000 0.4498284 0.4567347 0.4682786 0.4890271 0.4925987 0.5061871 0.5466706 0.5607580 0.6508164 0.6595192 0.6806881 0.6944598 0.7421571 0.8380919 0.8630835 0.8949945 0.9725397 1.0152439 1.0468375 1.1101659 1.1328773 1.1832259 1.2405273 1.2752637 1.3247462 1.4073583 1.4227208 1.4827076 1.5035394 1.5697784 1.6117405 1.6689021 1.6882423 1.7130247 1.7538558 1.7991806 1.8367476 1.8652840 1.8785704 1.9029913 1.9448142 1.9699615 1.9905159 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 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= 0.25000 0.31818 0.35556 1834 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142031 -6.5141993 -6.5141806 -6.5141767 -6.5119890 -6.5119843 -6.5116661 -6.5116648 -6.5045732 -6.5045379 -6.5045332 -6.5044908 -5.7618611 -5.7618601 -3.3046791 -3.3046771 -3.2771402 -3.2771396 -3.2564284 -3.2564283 -1.5118146 -1.5114668 -1.5110621 -1.5107244 -1.5075174 -1.5072163 -1.5045122 -1.5042608 -1.5040683 -1.5038836 -1.5028140 -1.5027918 -1.5022036 -1.5018595 -1.5002839 -1.5001632 -1.4988292 -1.4985395 -1.4969706 -1.4966956 -0.1527419 -0.0906231 -0.0067361 0.0213069 0.2563791 0.2964033 0.3362522 0.3481264 0.3893962 0.4367510 0.4488887 0.4540155 0.4657435 0.4865617 0.4914236 0.5031467 0.5471542 0.5600826 0.6518537 0.6583677 0.6788399 0.7002556 0.7410036 0.8358390 0.8662257 0.8828376 0.9647594 1.0111663 1.0305546 1.1056505 1.1343221 1.1634904 1.2292665 1.2637843 1.3073218 1.4014706 1.4216097 1.4686461 1.5061754 1.5545384 1.6166450 1.6711673 1.6884146 1.7109054 1.7408664 1.8202525 1.8412777 1.8782223 1.8966482 1.9278977 1.9611952 1.9719984 1.9972703 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)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.37778 1835 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142074 -6.5142033 -6.5141874 -6.5141800 -6.5119883 -6.5119835 -6.5116652 -6.5116635 -6.5045736 -6.5045365 -6.5045307 -6.5044891 -5.7618574 -5.7618565 -3.3047413 -3.3047403 -3.2771343 -3.2771336 -3.2564231 -3.2564230 -1.5117757 -1.5112715 -1.5111458 -1.5106983 -1.5075757 -1.5073521 -1.5046325 -1.5043898 -1.5042095 -1.5039974 -1.5024460 -1.5023620 -1.5020405 -1.5018148 -1.5000313 -1.4998984 -1.4987814 -1.4985314 -1.4969470 -1.4967077 -0.1379632 -0.0799241 0.0050663 0.0284527 0.2407016 0.2803053 0.3291138 0.3468444 0.3851216 0.4332732 0.4455739 0.4531925 0.4688289 0.4839010 0.4903406 0.5018230 0.5474890 0.5586754 0.6529166 0.6581948 0.6786987 0.7085147 0.7398465 0.8260561 0.8702963 0.8727498 0.9583870 1.0073426 1.0220367 1.1000354 1.1349223 1.1483029 1.2115252 1.2608868 1.2917224 1.3902266 1.4182473 1.4634677 1.5134015 1.5368643 1.6234719 1.6646745 1.6952546 1.7067654 1.7293776 1.8229961 1.8439811 1.8854432 1.9235905 1.9393888 1.9746488 1.9821911 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= 0.25000 0.31818 0.40000 1836 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142096 -6.5141908 -6.5141892 -6.5119865 -6.5119815 -6.5116649 -6.5116620 -6.5045747 -6.5045346 -6.5045283 -6.5044857 -5.7618543 -5.7618535 -3.3047968 -3.3047944 -3.2771288 -3.2771285 -3.2564185 -3.2564175 -1.5117590 -1.5113706 -1.5110164 -1.5106008 -1.5076568 -1.5075105 -1.5047363 -1.5045489 -1.5043285 -1.5040980 -1.5022992 -1.5020390 -1.5017780 -1.5017280 -1.4997723 -1.4996794 -1.4987430 -1.4985013 -1.4969145 -1.4967119 -0.1229997 -0.0704096 0.0162044 0.0341327 0.2268580 0.2642015 0.3196555 0.3411522 0.3860267 0.4295061 0.4436278 0.4539015 0.4731171 0.4815143 0.4892837 0.5015970 0.5476722 0.5566835 0.6540024 0.6585103 0.6801314 0.7179632 0.7392031 0.8121345 0.8619974 0.8747985 0.9544663 1.0006737 1.0242424 1.0898311 1.1319554 1.1430951 1.1924983 1.2600748 1.2789927 1.3830201 1.4037898 1.4710708 1.5082252 1.5338458 1.6248283 1.6592905 1.6932224 1.7059850 1.7266638 1.8141860 1.8496865 1.8876725 1.9277282 1.9518028 1.9955997 1.9978597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.42222 1837 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142173 -6.5141955 -6.5141944 -6.5119875 -6.5119820 -6.5116648 -6.5116621 -6.5045736 -6.5045364 -6.5045267 -6.5044850 -5.7618517 -5.7618511 -3.3048412 -3.3048400 -3.2771248 -3.2771245 -3.2564145 -3.2564142 -1.5118048 -1.5114957 -1.5108878 -1.5105179 -1.5077392 -1.5076177 -1.5048246 -1.5046612 -1.5044088 -1.5042126 -1.5022679 -1.5019194 -1.5015597 -1.5015065 -1.4995936 -1.4994886 -1.4987083 -1.4984882 -1.4969032 -1.4967237 -0.1081703 -0.0629287 0.0259826 0.0382916 0.2158491 0.2497372 0.3098972 0.3314698 0.3906319 0.4255734 0.4438752 0.4557014 0.4757001 0.4803055 0.4888915 0.5016219 0.5477065 0.5543807 0.6550569 0.6589412 0.6829031 0.7264413 0.7406828 0.7975006 0.8510234 0.8765936 0.9538039 0.9964469 1.0305197 1.0766727 1.1238618 1.1482116 1.1741703 1.2557000 1.2725833 1.3794008 1.3883118 1.4785353 1.4953335 1.5462414 1.6142271 1.6643054 1.6750904 1.7177730 1.7272895 1.8014823 1.8570728 1.8872582 1.9181323 1.9654772 1.9856629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.44444 1838 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142249 -6.5142041 -6.5141988 -6.5119861 -6.5119806 -6.5116647 -6.5116619 -6.5045737 -6.5045383 -6.5045254 -6.5044851 -5.7618496 -5.7618492 -3.3048763 -3.3048753 -3.2771214 -3.2771211 -3.2564116 -3.2564115 -1.5118324 -1.5115716 -1.5108024 -1.5104419 -1.5078375 -1.5077028 -1.5048910 -1.5047808 -1.5045052 -1.5043379 -1.5022504 -1.5018864 -1.5013426 -1.5012908 -1.4994419 -1.4993800 -1.4986792 -1.4984761 -1.4968767 -1.4967387 -0.0939282 -0.0584983 0.0332511 0.0416174 0.2079150 0.2381270 0.3017995 0.3204593 0.3965184 0.4215746 0.4454756 0.4581933 0.4746552 0.4811498 0.4897437 0.5013833 0.5476575 0.5521415 0.6559942 0.6592873 0.6866000 0.7300257 0.7474540 0.7843838 0.8393033 0.8762931 0.9559622 0.9965568 1.0345653 1.0669580 1.1147058 1.1557455 1.1587222 1.2446673 1.2751544 1.3657014 1.3892351 1.4645344 1.5052573 1.5616121 1.5975151 1.6546684 1.6763362 1.7264154 1.7296791 1.7882423 1.8636150 1.8854162 1.9118478 1.9634171 1.9848675 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) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.31818 0.46667 1839 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142274 -6.5142054 -6.5141993 -6.5119851 -6.5119793 -6.5116642 -6.5116617 -6.5045732 -6.5045377 -6.5045236 -6.5044838 -5.7618482 -5.7618480 -3.3048991 -3.3048989 -3.2771192 -3.2771188 -3.2564097 -3.2564092 -1.5118133 -1.5116081 -1.5107337 -1.5103883 -1.5078724 -1.5077470 -1.5049315 -1.5048216 -1.5045442 -1.5043530 -1.5022277 -1.5018397 -1.5011827 -1.5011273 -1.4993381 -1.4992933 -1.4986510 -1.4984578 -1.4968548 -1.4967504 -0.0809129 -0.0580331 0.0369105 0.0450716 0.2028014 0.2302086 0.2968975 0.3103811 0.4023317 0.4175252 0.4473555 0.4609431 0.4724499 0.4816807 0.4915207 0.5007379 0.5475875 0.5503687 0.6567071 0.6595006 0.6904400 0.7299929 0.7569504 0.7744359 0.8282322 0.8749711 0.9592538 1.0008531 1.0293732 1.0676289 1.1066316 1.1421922 1.1679270 1.2322185 1.2814076 1.3507241 1.3987035 1.4458537 1.5218374 1.5761323 1.5814282 1.6350902 1.6891701 1.7221946 1.7407367 1.7765267 1.8667082 1.8835276 1.9126215 1.9485020 1.9967146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.31818 0.48889 1840 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142292 -6.5142279 -6.5142050 -6.5141989 -6.5119852 -6.5119801 -6.5116650 -6.5116617 -6.5045732 -6.5045378 -6.5045215 -6.5044837 -5.7618475 -5.7618474 -3.3049109 -3.3049105 -3.2771186 -3.2771180 -3.2564088 -3.2564082 -1.5118329 -1.5116342 -1.5107000 -1.5103688 -1.5078791 -1.5077780 -1.5049585 -1.5048310 -1.5045264 -1.5043748 -1.5022256 -1.5018501 -1.5010992 -1.5010453 -1.4992796 -1.4992475 -1.4986385 -1.4984655 -1.4968263 -1.4967652 -0.0700330 -0.0618612 0.0380853 0.0474912 0.2002538 0.2262835 0.2956700 0.3034150 0.4072860 0.4135734 0.4485814 0.4632031 0.4704853 0.4817722 0.4929760 0.5000298 0.5475564 0.5493742 0.6570943 0.6595901 0.6930768 0.7292508 0.7642637 0.7687369 0.8207115 0.8739191 0.9616141 1.0085960 1.0188331 1.0726959 1.1016992 1.1327233 1.1759626 1.2229830 1.2869146 1.3409326 1.4119660 1.4281035 1.5391307 1.5604009 1.5968704 1.6157741 1.7019293 1.7139978 1.7495823 1.7677147 1.8668977 1.8824126 1.9207692 1.9335619 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) : 0.1 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 15 714 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= 0.25000 0.36364 0.00000 1841 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140902 -6.5140608 -6.5140526 -6.5120010 -6.5119886 -6.5116776 -6.5116709 -6.5045781 -6.5045696 -6.5045484 -6.5045044 -5.7619169 -5.7619152 -3.3036980 -3.3036944 -3.2772326 -3.2772310 -3.2565117 -3.2565089 -1.5162414 -1.5160309 -1.5102820 -1.5101659 -1.5086552 -1.5082479 -1.5054464 -1.5050748 -1.5035647 -1.5031784 -1.5028592 -1.5023529 -1.5017395 -1.5016132 -1.5014323 -1.5013063 -1.4991747 -1.4989096 -1.4971374 -1.4967704 -0.2725386 -0.2135042 -0.1168847 -0.0798704 0.2371829 0.2737203 0.3630658 0.3940852 0.4460124 0.4839421 0.4938159 0.4989411 0.5094446 0.5157380 0.5244654 0.5315054 0.5449517 0.5533103 0.7159515 0.7372335 0.8174978 0.8214755 0.8906610 0.8939041 0.9905898 1.0170233 1.0230085 1.0907490 1.1525854 1.1773946 1.2860413 1.3130894 1.3391397 1.3759366 1.4530482 1.4647259 1.4768117 1.4944838 1.5263965 1.5640845 1.5783057 1.5922234 1.5983560 1.6387386 1.6453797 1.6741679 1.7002197 1.7225441 1.7808123 1.7935839 1.8035112 1.8377937 1.9082457 1.9136648 1.9419338 1.9723243 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.02222 1842 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141020 -6.5140906 -6.5140594 -6.5140555 -6.5120007 -6.5119868 -6.5116758 -6.5116698 -6.5045775 -6.5045691 -6.5045458 -6.5045033 -5.7619166 -5.7619148 -3.3037042 -3.3036999 -3.2772320 -3.2772303 -3.2565112 -3.2565083 -1.5162004 -1.5160033 -1.5102353 -1.5101396 -1.5086453 -1.5082820 -1.5054146 -1.5050699 -1.5035439 -1.5031607 -1.5028521 -1.5023492 -1.5017280 -1.5016091 -1.5014384 -1.5013144 -1.4991448 -1.4988984 -1.4971320 -1.4967408 -0.2720196 -0.2130096 -0.1164008 -0.0794156 0.2376359 0.2741557 0.3634190 0.3942644 0.4457004 0.4827742 0.4943598 0.4998988 0.5089781 0.5151970 0.5248606 0.5317907 0.5449995 0.5531913 0.7160448 0.7374510 0.8117994 0.8223513 0.8830336 0.8963393 0.9826940 1.0106106 1.0246714 1.0918593 1.1592965 1.1848835 1.2886613 1.3123573 1.3422502 1.3779031 1.4420178 1.4479720 1.4792688 1.5061000 1.5260452 1.5591900 1.5745794 1.5953170 1.5981261 1.6363946 1.6509094 1.6787301 1.7045043 1.7281231 1.7735856 1.7906432 1.8054356 1.8495742 1.9016516 1.9189220 1.9331423 1.9824919 1.9994837 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)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2416.447 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.04444 1843 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141015 -6.5140963 -6.5140596 -6.5140578 -6.5119990 -6.5119859 -6.5116753 -6.5116716 -6.5045769 -6.5045719 -6.5045441 -6.5045036 -5.7619156 -5.7619139 -3.3037219 -3.3037174 -3.2772303 -3.2772288 -3.2565098 -3.2565067 -1.5161104 -1.5159225 -1.5100836 -1.5100505 -1.5086852 -1.5083004 -1.5054235 -1.5051328 -1.5035252 -1.5031369 -1.5028566 -1.5023455 -1.5017822 -1.5016979 -1.5014765 -1.5013415 -1.4991533 -1.4988774 -1.4971190 -1.4967433 -0.2704637 -0.2115269 -0.1149505 -0.0780537 0.2389910 0.2754567 0.3644638 0.3947892 0.4448035 0.4799605 0.4958579 0.5019397 0.5078737 0.5138012 0.5258412 0.5324106 0.5451491 0.5528225 0.7163008 0.7380621 0.7976421 0.8230789 0.8671241 0.8982327 0.9630810 0.9934586 1.0275869 1.0945659 1.1777729 1.2046453 1.2932086 1.3097948 1.3492275 1.3831720 1.4174351 1.4340461 1.4756598 1.5064988 1.5172705 1.5596793 1.5714831 1.5905061 1.6123529 1.6325393 1.6562029 1.6926549 1.7137483 1.7391473 1.7616800 1.7938620 1.8107541 1.8562261 1.9091662 1.9123820 1.9332119 1.9677027 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 97 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 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.06667 1844 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140962 -6.5140645 -6.5140641 -6.5119964 -6.5119909 -6.5116737 -6.5116717 -6.5045774 -6.5045704 -6.5045463 -6.5045037 -5.7619139 -5.7619122 -3.3037507 -3.3037464 -3.2772273 -3.2772262 -3.2565075 -3.2565044 -1.5159749 -1.5157306 -1.5098717 -1.5098428 -1.5087872 -1.5083827 -1.5054745 -1.5051804 -1.5035005 -1.5030828 -1.5028616 -1.5023429 -1.5018452 -1.5018016 -1.5015629 -1.5014063 -1.4991522 -1.4988454 -1.4971429 -1.4967266 -0.2678727 -0.2090598 -0.1125374 -0.0757904 0.2412337 0.2776071 0.3661532 0.3956324 0.4434176 0.4764087 0.4980962 0.5028923 0.5075794 0.5120154 0.5270578 0.5327942 0.5454278 0.5521862 0.7166924 0.7388672 0.7778237 0.8224315 0.8469887 0.8998326 0.9370812 0.9694611 1.0303271 1.0978777 1.2042975 1.2312162 1.2899162 1.3063148 1.3532710 1.3887966 1.3956897 1.4385273 1.4662821 1.4795850 1.5125061 1.5533098 1.5662104 1.6005777 1.6275558 1.6334944 1.6581996 1.7064196 1.7219833 1.7416248 1.7707839 1.7988723 1.8173608 1.8534091 1.8994799 1.9351114 1.9406111 1.9484039 1.9974058 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 97 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)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.08889 1845 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5141031 -6.5140718 -6.5140700 -6.5119972 -6.5119911 -6.5116749 -6.5116724 -6.5045788 -6.5045701 -6.5045458 -6.5045062 -5.7619116 -5.7619101 -3.3037901 -3.3037869 -3.2772237 -3.2772226 -3.2565043 -3.2565019 -1.5157477 -1.5155189 -1.5095936 -1.5095535 -1.5088876 -1.5085061 -1.5055704 -1.5052914 -1.5034363 -1.5030365 -1.5028564 -1.5023371 -1.5020197 -1.5018678 -1.5016493 -1.5015159 -1.4991775 -1.4988374 -1.4971437 -1.4967268 -0.2642505 -0.2056144 -0.1091680 -0.0726344 0.2443423 0.2805796 0.3683965 0.3967446 0.4416620 0.4725756 0.4998783 0.5020408 0.5083214 0.5112237 0.5281906 0.5322581 0.5457813 0.5513628 0.7171318 0.7388000 0.7560575 0.8116831 0.8342314 0.9000939 0.9089583 0.9422048 1.0327981 1.1012363 1.2323908 1.2581618 1.2764925 1.3001955 1.3485653 1.3765209 1.4077173 1.4494566 1.4508958 1.4641059 1.5009579 1.5455057 1.5623159 1.6003668 1.6261212 1.6580494 1.6610741 1.7143851 1.7284979 1.7486459 1.7673823 1.8159104 1.8301410 1.8543246 1.8954422 1.9185237 1.9591654 1.9684041 1.9881768 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)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.11111 1846 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141092 -6.5141061 -6.5140766 -6.5140750 -6.5119957 -6.5119904 -6.5116745 -6.5116704 -6.5045775 -6.5045671 -6.5045428 -6.5045049 -5.7619088 -5.7619072 -3.3038392 -3.3038360 -3.2772189 -3.2772178 -3.2564990 -3.2564977 -1.5154602 -1.5152375 -1.5092528 -1.5091631 -1.5089695 -1.5086170 -1.5056491 -1.5054058 -1.5033473 -1.5029972 -1.5028103 -1.5023225 -1.5021089 -1.5019004 -1.5016733 -1.5015993 -1.4991547 -1.4988054 -1.4971258 -1.4967132 -0.2596024 -0.2011989 -0.1048514 -0.0685994 0.2482822 0.2843337 0.3710325 0.3980864 0.4396294 0.4686661 0.4973435 0.5041483 0.5070271 0.5132640 0.5285761 0.5305123 0.5458766 0.5506885 0.7174272 0.7277457 0.7444464 0.7889851 0.8330994 0.8772477 0.8985904 0.9183627 1.0350403 1.1044051 1.2351544 1.2702097 1.2761975 1.2999219 1.3379294 1.3781212 1.4136013 1.4280663 1.4448470 1.4830274 1.4965775 1.5418317 1.5623253 1.5888249 1.6255134 1.6609762 1.6802562 1.7212380 1.7326296 1.7479407 1.7681335 1.8234050 1.8531647 1.8658260 1.8976575 1.9070053 1.9654672 1.9888800 1.9997185 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.13333 1847 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141144 -6.5140873 -6.5140840 -6.5119952 -6.5119912 -6.5116736 -6.5116711 -6.5045776 -6.5045652 -6.5045429 -6.5045061 -5.7619054 -5.7619040 -3.3038974 -3.3038959 -3.2772136 -3.2772123 -3.2564943 -3.2564932 -1.5151345 -1.5149347 -1.5092169 -1.5088732 -1.5087776 -1.5087083 -1.5058034 -1.5055234 -1.5032736 -1.5030175 -1.5027368 -1.5023414 -1.5022161 -1.5019837 -1.5018650 -1.5017055 -1.4991355 -1.4988005 -1.4971156 -1.4967208 -0.2539364 -0.1958266 -0.0996010 -0.0637054 0.2530018 0.2888075 0.3737771 0.3996374 0.4373340 0.4647762 0.4935279 0.5031444 0.5086258 0.5151402 0.5255144 0.5297974 0.5452039 0.5506458 0.7071344 0.7170152 0.7415351 0.7678959 0.8305289 0.8516978 0.8765771 0.9135380 1.0369677 1.1071611 1.2113474 1.2483529 1.2826866 1.3236077 1.3300467 1.3846630 1.4068130 1.4235594 1.4294985 1.4972937 1.5125320 1.5445146 1.5670868 1.5803969 1.6268369 1.6597574 1.6806974 1.7182415 1.7331932 1.7539507 1.7802702 1.8277443 1.8560614 1.8877359 1.9018402 1.9265572 1.9672501 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)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.15556 1848 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141247 -6.5141238 -6.5140931 -6.5140904 -6.5119904 -6.5119890 -6.5116732 -6.5116697 -6.5045755 -6.5045596 -6.5045407 -6.5045064 -5.7619016 -5.7619002 -3.3039642 -3.3039622 -3.2772068 -3.2772061 -3.2564880 -3.2564877 -1.5147684 -1.5145807 -1.5093726 -1.5089562 -1.5083208 -1.5082721 -1.5059059 -1.5056498 -1.5032141 -1.5029890 -1.5026094 -1.5024718 -1.5022654 -1.5020714 -1.5018703 -1.5017669 -1.4991068 -1.4987706 -1.4970992 -1.4966860 -0.2472628 -0.1895138 -0.0934341 -0.0579789 0.2584287 0.2939183 0.3761531 0.4014869 0.4346631 0.4609586 0.4889663 0.5001276 0.5107458 0.5135894 0.5229309 0.5287352 0.5440146 0.5510707 0.6886709 0.7136514 0.7330640 0.7573215 0.8115594 0.8406725 0.8534711 0.9158219 1.0382971 1.1090485 1.1842560 1.2205279 1.2730715 1.3053088 1.3640146 1.3841257 1.3937916 1.4106205 1.4480199 1.4965936 1.5281328 1.5559980 1.5784002 1.5882348 1.6268738 1.6518553 1.6780909 1.7136690 1.7223294 1.7584182 1.8032670 1.8312232 1.8488510 1.9091692 1.9200333 1.9604645 1.9797123 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= 0.25000 0.36364 0.17778 1849 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141334 -6.5141292 -6.5141010 -6.5141001 -6.5119889 -6.5119877 -6.5116716 -6.5116701 -6.5045750 -6.5045570 -6.5045375 -6.5045076 -5.7618974 -5.7618961 -3.3040370 -3.3040362 -3.2771999 -3.2771994 -3.2564820 -3.2564811 -1.5143835 -1.5142095 -1.5095552 -1.5091520 -1.5077980 -1.5077187 -1.5060657 -1.5057486 -1.5032334 -1.5029727 -1.5026407 -1.5025330 -1.5022289 -1.5021942 -1.5018336 -1.5018015 -1.4990901 -1.4986987 -1.4970706 -1.4967260 -0.2395952 -0.1822837 -0.0863755 -0.0514563 0.2644539 0.2995397 0.3774284 0.4038224 0.4312258 0.4571742 0.4834484 0.4956158 0.5049454 0.5137728 0.5239212 0.5260114 0.5430431 0.5515266 0.6741774 0.7027834 0.7261464 0.7531967 0.7872298 0.8205257 0.8512518 0.9191002 1.0384487 1.1089508 1.1584412 1.1932994 1.2526069 1.2838716 1.3667329 1.3790710 1.3920268 1.4101314 1.4798207 1.4919141 1.5384768 1.5636933 1.5904818 1.6164949 1.6195128 1.6405467 1.6849527 1.7092717 1.7182610 1.7573916 1.8001201 1.8373675 1.8693612 1.9189521 1.9529450 1.9905410 1.9963586 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) : 0.1 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 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.20000 1850 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141449 -6.5141367 -6.5141164 -6.5141137 -6.5119894 -6.5119866 -6.5116701 -6.5116680 -6.5045722 -6.5045540 -6.5045366 -6.5045075 -5.7618930 -5.7618917 -3.3041165 -3.3041150 -3.2771925 -3.2771919 -3.2564756 -3.2564742 -1.5139700 -1.5138494 -1.5097657 -1.5093921 -1.5072762 -1.5072093 -1.5062252 -1.5058904 -1.5033458 -1.5030372 -1.5028066 -1.5025593 -1.5023321 -1.5021064 -1.5018351 -1.5017095 -1.4990577 -1.4986728 -1.4970134 -1.4967243 -0.2309515 -0.1741660 -0.0784559 -0.0441869 0.2709114 0.3054909 0.3767422 0.4066981 0.4262695 0.4532602 0.4766447 0.4878092 0.4989807 0.5135534 0.5214156 0.5254553 0.5426422 0.5520317 0.6638958 0.6890664 0.7224707 0.7452557 0.7672390 0.8032775 0.8550445 0.9223778 1.0364356 1.1040857 1.1371099 1.1694329 1.2275124 1.2614679 1.3369115 1.3801171 1.3931654 1.4121376 1.5051602 1.5081063 1.5433854 1.5688984 1.5988044 1.6120143 1.6278719 1.6512341 1.6893531 1.7061224 1.7385663 1.7538001 1.7851800 1.8421364 1.9082010 1.9233630 1.9890038 1.9998188 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) : 0.0 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 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 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.22222 1851 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141543 -6.5141428 -6.5141265 -6.5141238 -6.5119902 -6.5119842 -6.5116683 -6.5116660 -6.5045715 -6.5045499 -6.5045336 -6.5045061 -5.7618883 -5.7618871 -3.3041984 -3.3041975 -3.2771844 -3.2771839 -3.2564688 -3.2564672 -1.5135317 -1.5134449 -1.5099708 -1.5096052 -1.5068175 -1.5066924 -1.5062525 -1.5060166 -1.5034712 -1.5031542 -1.5029772 -1.5026300 -1.5024031 -1.5020017 -1.5017390 -1.5015481 -1.4990022 -1.4986355 -1.4969979 -1.4967555 -0.2213553 -0.1652006 -0.0697170 -0.0362360 0.2775299 0.3114825 0.3734096 0.4086041 0.4197747 0.4489040 0.4690973 0.4788806 0.4953006 0.5101093 0.5166945 0.5255232 0.5427361 0.5530021 0.6573026 0.6780508 0.7157912 0.7324236 0.7526384 0.7966980 0.8596276 0.9249737 1.0310398 1.0908463 1.1237968 1.1505354 1.2018676 1.2401582 1.3069569 1.3691266 1.3931919 1.4098742 1.5108281 1.5324564 1.5524603 1.5729312 1.6004009 1.6082955 1.6335774 1.6737843 1.6867943 1.7259781 1.7383291 1.7724523 1.7846068 1.8466070 1.9231241 1.9446657 1.9972916 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.24444 1852 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141630 -6.5141524 -6.5141369 -6.5141355 -6.5119899 -6.5119829 -6.5116662 -6.5116634 -6.5045702 -6.5045465 -6.5045323 -6.5045010 -5.7618835 -5.7618823 -3.3042832 -3.3042819 -3.2771760 -3.2771758 -3.2564615 -3.2564604 -1.5131314 -1.5130458 -1.5101690 -1.5098517 -1.5067379 -1.5064668 -1.5058874 -1.5057969 -1.5036201 -1.5033087 -1.5031513 -1.5027945 -1.5023807 -1.5019841 -1.5015031 -1.5013414 -1.4989728 -1.4985810 -1.4969745 -1.4967279 -0.2108367 -0.1554414 -0.0602136 -0.0276924 0.2838199 0.3170083 0.3671515 0.4012906 0.4185614 0.4441354 0.4625123 0.4712913 0.4924287 0.5040199 0.5116533 0.5236112 0.5432047 0.5547781 0.6535400 0.6707637 0.7043506 0.7187824 0.7445668 0.7979628 0.8641133 0.9260259 1.0217633 1.0724218 1.1167258 1.1347536 1.1785454 1.2219464 1.2781030 1.3461984 1.3966318 1.4086413 1.5000988 1.5321054 1.5636184 1.5819395 1.6017658 1.6119044 1.6601374 1.6803893 1.6921634 1.7237079 1.7641452 1.7784168 1.8221424 1.8510988 1.9208225 1.9525074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.26667 1853 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141697 -6.5141629 -6.5141484 -6.5141439 -6.5119890 -6.5119846 -6.5116660 -6.5116634 -6.5045708 -6.5045433 -6.5045319 -6.5044999 -5.7618788 -5.7618776 -3.3043683 -3.3043665 -3.2771684 -3.2771681 -3.2564545 -3.2564535 -1.5127705 -1.5126443 -1.5103842 -1.5100862 -1.5068690 -1.5065792 -1.5053350 -1.5052334 -1.5038065 -1.5034966 -1.5033159 -1.5029741 -1.5023269 -1.5019545 -1.5012761 -1.5011113 -1.4989399 -1.4985656 -1.4969764 -1.4967357 -0.1994357 -0.1449599 -0.0500191 -0.0186749 0.2888055 0.3210467 0.3585419 0.3867200 0.4204326 0.4400487 0.4570590 0.4658331 0.4899869 0.4972083 0.5053414 0.5197870 0.5439693 0.5571434 0.6517597 0.6665558 0.6931006 0.7054246 0.7421566 0.8028697 0.8678503 0.9243709 1.0099467 1.0541558 1.1128657 1.1176163 1.1597019 1.2078864 1.2517615 1.3202739 1.3928642 1.4120433 1.4861958 1.5223267 1.5467720 1.5900049 1.6109892 1.6328395 1.6708056 1.6903553 1.7159727 1.7216974 1.7780619 1.8122685 1.8478337 1.8697977 1.9199752 1.9386754 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= 0.25000 0.36364 0.28889 1854 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141791 -6.5141708 -6.5141564 -6.5141530 -6.5119852 -6.5119832 -6.5116640 -6.5116634 -6.5045676 -6.5045406 -6.5045315 -6.5044980 -5.7618740 -5.7618729 -3.3044514 -3.3044504 -3.2771606 -3.2771602 -3.2564471 -3.2564463 -1.5124081 -1.5123015 -1.5105417 -1.5102684 -1.5070224 -1.5067541 -1.5048067 -1.5046373 -1.5039430 -1.5036302 -1.5034649 -1.5031765 -1.5022682 -1.5019411 -1.5010128 -1.5008635 -1.4988912 -1.4985524 -1.4969453 -1.4966937 -0.1872056 -0.1338537 -0.0392325 -0.0093464 0.2904525 0.3214351 0.3502421 0.3714750 0.4184800 0.4387875 0.4529551 0.4621313 0.4872640 0.4904936 0.4989119 0.5147048 0.5449162 0.5595722 0.6512747 0.6639976 0.6851333 0.6953367 0.7420358 0.8094075 0.8701567 0.9188100 0.9980713 1.0386943 1.0959454 1.1122838 1.1456759 1.1954212 1.2312050 1.2944500 1.3801516 1.4186681 1.4710762 1.5136115 1.5286015 1.5851137 1.6200163 1.6468447 1.6727752 1.7124688 1.7185266 1.7647426 1.7835359 1.8435290 1.8627886 1.8960083 1.9218925 1.9367961 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)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.31111 1855 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141860 -6.5141806 -6.5141631 -6.5141584 -6.5119857 -6.5119840 -6.5116663 -6.5116633 -6.5045693 -6.5045415 -6.5045297 -6.5044996 -5.7618694 -5.7618684 -3.3045329 -3.3045305 -3.2771534 -3.2771531 -3.2564413 -3.2564402 -1.5121345 -1.5119764 -1.5107107 -1.5104490 -1.5071886 -1.5069356 -1.5043763 -1.5041840 -1.5039999 -1.5037828 -1.5035226 -1.5032833 -1.5022608 -1.5019198 -1.5007585 -1.5006376 -1.4988589 -1.4985450 -1.4969824 -1.4967071 -0.1742151 -0.1222592 -0.0279867 0.0000743 0.2855972 0.3158295 0.3457328 0.3590470 0.4121898 0.4391726 0.4515153 0.4589631 0.4803706 0.4878480 0.4939244 0.5093037 0.5459030 0.5615964 0.6515667 0.6618011 0.6801630 0.6909721 0.7427138 0.8164435 0.8704409 0.9090219 0.9878371 1.0272533 1.0741237 1.1101179 1.1369179 1.1788854 1.2205803 1.2705598 1.3622552 1.4228669 1.4555886 1.5021231 1.5204214 1.5722085 1.6293865 1.6526954 1.6767935 1.7124538 1.7510670 1.7862627 1.8138912 1.8451088 1.9000411 1.9027146 1.9137895 1.9736524 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= 0.25000 0.36364 0.33333 1856 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141932 -6.5141884 -6.5141720 -6.5141679 -6.5119857 -6.5119841 -6.5116642 -6.5116624 -6.5045677 -6.5045403 -6.5045273 -6.5044972 -5.7618649 -5.7618641 -3.3046081 -3.3046067 -3.2771461 -3.2771460 -3.2564344 -3.2564336 -1.5118878 -1.5117021 -1.5108807 -1.5106582 -1.5073406 -1.5070691 -1.5043810 -1.5041416 -1.5039240 -1.5038220 -1.5032701 -1.5031391 -1.5022124 -1.5018628 -1.5004835 -1.5003725 -1.4988183 -1.4985321 -1.4969684 -1.4966983 -0.1605601 -0.1103654 -0.0164662 0.0092943 0.2735109 0.3045872 0.3431268 0.3521290 0.4045569 0.4382188 0.4520045 0.4560249 0.4739491 0.4865295 0.4906772 0.5046727 0.5468389 0.5629330 0.6522005 0.6600122 0.6768946 0.6926609 0.7437086 0.8226938 0.8685909 0.8964236 0.9792030 1.0198753 1.0535067 1.1053316 1.1337427 1.1597252 1.2157619 1.2513666 1.3418812 1.4174499 1.4439054 1.4897628 1.5234543 1.5544607 1.6389092 1.6602038 1.6819706 1.7104083 1.7622859 1.8105840 1.8341156 1.8674003 1.9009746 1.9087142 1.9445044 1.9807686 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)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.35556 1857 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5141951 -6.5141786 -6.5141764 -6.5119880 -6.5119845 -6.5116636 -6.5116615 -6.5045687 -6.5045385 -6.5045252 -6.5044943 -5.7618609 -5.7618601 -3.3046788 -3.3046768 -3.2771395 -3.2771394 -3.2564285 -3.2564272 -1.5117578 -1.5114790 -1.5110249 -1.5107352 -1.5074827 -1.5072238 -1.5044933 -1.5042771 -1.5040723 -1.5038713 -1.5027947 -1.5027725 -1.5021632 -1.5018316 -1.5002262 -1.5001286 -1.4987806 -1.4984815 -1.4969582 -1.4967271 -0.1463687 -0.0984436 -0.0049241 0.0179365 0.2577257 0.2892732 0.3384766 0.3493183 0.3980260 0.4363373 0.4506956 0.4538525 0.4724498 0.4845330 0.4889875 0.5016731 0.5476534 0.5634406 0.6529468 0.6590793 0.6754984 0.6981030 0.7449144 0.8257655 0.8657026 0.8836869 0.9712002 1.0147834 1.0368140 1.0983255 1.1316451 1.1447372 1.2081501 1.2416145 1.3210205 1.4029458 1.4315736 1.4877933 1.5236730 1.5419636 1.6478110 1.6697630 1.6866397 1.7074902 1.7569646 1.8254331 1.8430385 1.9010100 1.9051869 1.9259102 1.9636913 1.9730206 1.9920379 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 93 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 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.37778 1858 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142065 -6.5142025 -6.5141854 -6.5141795 -6.5119869 -6.5119819 -6.5116624 -6.5116600 -6.5045693 -6.5045378 -6.5045232 -6.5044909 -5.7618573 -5.7618565 -3.3047409 -3.3047400 -3.2771333 -3.2771333 -3.2564229 -3.2564221 -1.5116894 -1.5113308 -1.5110651 -1.5106853 -1.5075399 -1.5073662 -1.5046225 -1.5044217 -1.5042008 -1.5039895 -1.5024069 -1.5023638 -1.5020310 -1.5018019 -1.4999706 -1.4998649 -1.4987296 -1.4984835 -1.4969257 -1.4967195 -0.1318184 -0.0868837 0.0062899 0.0255570 0.2416558 0.2724078 0.3307822 0.3456136 0.3947694 0.4340403 0.4485286 0.4524911 0.4750449 0.4823407 0.4878559 0.5005284 0.5483005 0.5630983 0.6537557 0.6588942 0.6760577 0.7053902 0.7465062 0.8223164 0.8635524 0.8738936 0.9633861 1.0070886 1.0288192 1.0883938 1.1244992 1.1408638 1.1970689 1.2405661 1.3012404 1.3871701 1.4146856 1.4936845 1.5078276 1.5493011 1.6538374 1.6796618 1.6894227 1.7071130 1.7461561 1.8264443 1.8492299 1.9027914 1.9322810 1.9436731 1.9721417 1.9771912 1.9925490 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= 0.25000 0.36364 0.40000 1859 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142142 -6.5141917 -6.5141902 -6.5119882 -6.5119820 -6.5116636 -6.5116619 -6.5045710 -6.5045373 -6.5045248 -6.5044898 -5.7618543 -5.7618536 -3.3047968 -3.3047949 -3.2771287 -3.2771282 -3.2564187 -3.2564177 -1.5117370 -1.5114496 -1.5109745 -1.5106119 -1.5076575 -1.5075574 -1.5047641 -1.5046046 -1.5043403 -1.5041638 -1.5022719 -1.5020480 -1.5017985 -1.5016992 -1.4997636 -1.4996850 -1.4987061 -1.4984821 -1.4968687 -1.4967267 -0.1171606 -0.0762489 0.0166883 0.0317329 0.2272755 0.2560691 0.3210011 0.3382065 0.3956219 0.4311306 0.4479378 0.4524871 0.4771297 0.4817228 0.4870993 0.5006219 0.5487752 0.5619856 0.6546703 0.6590470 0.6782960 0.7130840 0.7489747 0.8124137 0.8580921 0.8719249 0.9563985 0.9969848 1.0279881 1.0760076 1.1173900 1.1423846 1.1874727 1.2419302 1.2841369 1.3732321 1.3972322 1.4821087 1.5103061 1.5623542 1.6521896 1.6870535 1.6942297 1.7103143 1.7343209 1.8245159 1.8520725 1.8964230 1.9280600 1.9556705 1.9881348 1.9914677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.36364 0.42222 1860 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142200 -6.5141970 -6.5141956 -6.5119858 -6.5119818 -6.5116628 -6.5116617 -6.5045712 -6.5045376 -6.5045217 -6.5044883 -5.7618517 -5.7618511 -3.3048420 -3.3048404 -3.2771245 -3.2771238 -3.2564149 -3.2564139 -1.5117804 -1.5115357 -1.5108547 -1.5105143 -1.5077591 -1.5076578 -1.5048564 -1.5047118 -1.5044494 -1.5042670 -1.5022105 -1.5019154 -1.5015288 -1.5014914 -1.4995778 -1.4995133 -1.4986744 -1.4984761 -1.4968538 -1.4967087 -0.1027505 -0.0673265 0.0255894 0.0362911 0.2156356 0.2417289 0.3108667 0.3279537 0.3992538 0.4277737 0.4487001 0.4542063 0.4757773 0.4830143 0.4880966 0.5011456 0.5491018 0.5603118 0.6556151 0.6593093 0.6818349 0.7197102 0.7531019 0.7999080 0.8492932 0.8743823 0.9515188 0.9893313 1.0265346 1.0652895 1.1111933 1.1470040 1.1798500 1.2414838 1.2721656 1.3606380 1.3838789 1.4615142 1.5242910 1.5773021 1.6419109 1.6914528 1.6997619 1.7121424 1.7306660 1.8192455 1.8558178 1.8878714 1.9179357 1.9532198 1.9804354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.44444 1861 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142206 -6.5142009 -6.5141977 -6.5119841 -6.5119808 -6.5116630 -6.5116595 -6.5045703 -6.5045377 -6.5045182 -6.5044870 -5.7618496 -5.7618492 -3.3048755 -3.3048753 -3.2771211 -3.2771206 -3.2564115 -3.2564108 -1.5118137 -1.5115758 -1.5107521 -1.5104397 -1.5077999 -1.5077264 -1.5048993 -1.5047855 -1.5044860 -1.5043485 -1.5021662 -1.5018509 -1.5012937 -1.5012758 -1.4994353 -1.4993725 -1.4986468 -1.4984465 -1.4968260 -1.4967113 -0.0890975 -0.0611275 0.0320388 0.0396667 0.2071010 0.2305068 0.3022025 0.3169833 0.4039435 0.4242996 0.4498153 0.4573646 0.4735366 0.4829765 0.4910021 0.5015481 0.5493170 0.5584159 0.6564666 0.6595649 0.6861472 0.7239881 0.7593134 0.7880331 0.8399207 0.8761345 0.9496072 0.9858655 1.0200153 1.0589227 1.1075094 1.1535029 1.1728649 1.2360624 1.2684190 1.3469649 1.3791638 1.4415201 1.5400619 1.5933294 1.6272720 1.6824866 1.7060787 1.7156710 1.7383419 1.8106768 1.8596907 1.8803062 1.9103244 1.9462056 1.9762258 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= 0.25000 0.36364 0.46667 1862 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142264 -6.5142038 -6.5141987 -6.5119845 -6.5119771 -6.5116611 -6.5116599 -6.5045698 -6.5045365 -6.5045192 -6.5044853 -5.7618482 -5.7618480 -3.3048992 -3.3048988 -3.2771185 -3.2771182 -3.2564095 -3.2564086 -1.5117914 -1.5116184 -1.5107095 -1.5103864 -1.5078600 -1.5077427 -1.5049325 -1.5048434 -1.5045388 -1.5044044 -1.5021655 -1.5017989 -1.5011383 -1.5011172 -1.4993189 -1.4992733 -1.4986310 -1.4984240 -1.4967981 -1.4967079 -0.0769207 -0.0586977 0.0353381 0.0425635 0.2015494 0.2230816 0.2965390 0.3072764 0.4086550 0.4207980 0.4508405 0.4611277 0.4710183 0.4826181 0.4937478 0.5016010 0.5494578 0.5567411 0.6571104 0.6597562 0.6903980 0.7257362 0.7665078 0.7789130 0.8311670 0.8764626 0.9500860 0.9867558 1.0100952 1.0548364 1.1083314 1.1559860 1.1703167 1.2273062 1.2712539 1.3335712 1.3827164 1.4230835 1.5567667 1.6059961 1.6150575 1.6658555 1.7129342 1.7198366 1.7492799 1.8002832 1.8598738 1.8774353 1.9078565 1.9347656 1.9789152 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.36364 0.48889 1863 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142279 -6.5142067 -6.5142000 -6.5119870 -6.5119785 -6.5116616 -6.5116605 -6.5045706 -6.5045391 -6.5045190 -6.5044864 -5.7618475 -5.7618474 -3.3049110 -3.3049108 -3.2771175 -3.2771175 -3.2564088 -3.2564082 -1.5117999 -1.5116814 -1.5106797 -1.5103674 -1.5078843 -1.5077721 -1.5049708 -1.5049024 -1.5045692 -1.5044215 -1.5021958 -1.5018055 -1.5010715 -1.5010480 -1.4992696 -1.4992409 -1.4986403 -1.4984407 -1.4968003 -1.4967403 -0.0672216 -0.0606309 0.0364348 0.0444049 0.1987907 0.2195061 0.2945511 0.3008290 0.4129020 0.4172526 0.4514642 0.4648007 0.4681809 0.4823935 0.4954235 0.5014016 0.5495401 0.5557436 0.6574545 0.6598544 0.6932304 0.7259568 0.7717090 0.7740911 0.8252868 0.8762114 0.9511354 0.9912855 1.0004633 1.0521241 1.1112948 1.1520160 1.1742334 1.2203717 1.2752780 1.3245632 1.3915651 1.4072976 1.5738230 1.5919579 1.6296375 1.6477984 1.7169945 1.7221943 1.7584413 1.7914035 1.8576034 1.8775873 1.9123514 1.9225567 1.9833840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.00000 1864 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141035 -6.5140915 -6.5140615 -6.5140520 -6.5120008 -6.5119894 -6.5116782 -6.5116768 -6.5045773 -6.5045735 -6.5045437 -6.5045120 -5.7619167 -5.7619155 -3.3036976 -3.3036948 -3.2772331 -3.2772313 -3.2565123 -3.2565089 -1.5162237 -1.5161072 -1.5102729 -1.5101787 -1.5085920 -1.5083213 -1.5054050 -1.5051496 -1.5035440 -1.5032865 -1.5028099 -1.5024285 -1.5016770 -1.5016142 -1.5014669 -1.5013687 -1.4991489 -1.4989482 -1.4971151 -1.4968350 -0.2644178 -0.2246497 -0.1116947 -0.0860720 0.2468195 0.2732791 0.3763920 0.3984118 0.4388456 0.4712130 0.4941899 0.4976519 0.5108323 0.5151163 0.5249206 0.5294293 0.5462328 0.5520073 0.7098534 0.7254869 0.8312898 0.8350557 0.8778529 0.8870594 0.9948904 1.0131006 1.0243575 1.0719311 1.1553631 1.1724379 1.2938533 1.3219668 1.3580129 1.3957240 1.4613228 1.4669569 1.4816878 1.5020829 1.5248143 1.5607923 1.5820701 1.5891777 1.6122758 1.6431776 1.6448656 1.6625861 1.6849737 1.7121315 1.7645484 1.7778896 1.7838018 1.8307789 1.9071224 1.9365612 1.9611300 1.9749185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.020 623.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.02222 1865 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5140924 -6.5140620 -6.5140565 -6.5120010 -6.5119897 -6.5116752 -6.5116741 -6.5045771 -6.5045730 -6.5045416 -6.5045114 -5.7619163 -5.7619152 -3.3037038 -3.3037005 -3.2772321 -3.2772307 -3.2565114 -3.2565083 -1.5161720 -1.5160633 -1.5102269 -1.5101577 -1.5086085 -1.5083667 -1.5054048 -1.5051300 -1.5035126 -1.5032650 -1.5027966 -1.5024238 -1.5016802 -1.5016285 -1.5014849 -1.5013812 -1.4991421 -1.4989222 -1.4971000 -1.4968328 -0.2639013 -0.2241488 -0.1112158 -0.0856127 0.2472596 0.2737081 0.3767872 0.3985939 0.4385243 0.4704302 0.4946955 0.4983547 0.5102947 0.5145421 0.5253265 0.5297825 0.5462250 0.5518936 0.7099526 0.7256841 0.8236557 0.8376189 0.8710242 0.8889267 0.9872015 1.0065510 1.0258510 1.0728617 1.1623560 1.1799367 1.2972645 1.3227106 1.3597471 1.3972925 1.4495188 1.4532005 1.4845736 1.5037452 1.5284015 1.5611618 1.5712831 1.5983036 1.6142679 1.6363639 1.6448767 1.6662307 1.6879688 1.7231434 1.7561813 1.7801004 1.7904216 1.8422367 1.9001768 1.9367418 1.9478186 1.9813574 1.9893260 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 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.04444 1866 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5140948 -6.5140599 -6.5140580 -6.5119963 -6.5119883 -6.5116742 -6.5116724 -6.5045760 -6.5045703 -6.5045391 -6.5045119 -5.7619153 -5.7619141 -3.3037208 -3.3037185 -3.2772301 -3.2772287 -3.2565096 -3.2565071 -1.5160685 -1.5159197 -1.5100748 -1.5100504 -1.5086426 -1.5083682 -1.5053776 -1.5051786 -1.5034794 -1.5031992 -1.5027801 -1.5024168 -1.5017504 -1.5016430 -1.5015385 -1.5014116 -1.4991005 -1.4989131 -1.4970742 -1.4967819 -0.2623525 -0.2226474 -0.1097802 -0.0842361 0.2485748 0.2749898 0.3779658 0.3991234 0.4375979 0.4683193 0.4961640 0.5001607 0.5088895 0.5130544 0.5263226 0.5306074 0.5462011 0.5515253 0.7102306 0.7262559 0.8080721 0.8383299 0.8561647 0.8911325 0.9679737 0.9891212 1.0285205 1.0752123 1.1813743 1.1998698 1.3047499 1.3208386 1.3656773 1.4023647 1.4253919 1.4371692 1.4798269 1.5022397 1.5184429 1.5525613 1.5773827 1.6089898 1.6140502 1.6265295 1.6489742 1.6764327 1.6942396 1.7347412 1.7598897 1.7835358 1.8061180 1.8557039 1.8959157 1.9268597 1.9417169 1.9555606 1.9944033 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)) : 0.070 5199.919 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= 0.25000 0.40909 0.06667 1867 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5141006 -6.5140629 -6.5140616 -6.5119958 -6.5119885 -6.5116742 -6.5116712 -6.5045749 -6.5045695 -6.5045389 -6.5045116 -5.7619136 -5.7619125 -3.3037503 -3.3037470 -3.2772274 -3.2772260 -3.2565073 -3.2565047 -1.5159067 -1.5157953 -1.5098706 -1.5098304 -1.5086941 -1.5084511 -1.5054433 -1.5052257 -1.5034364 -1.5031528 -1.5027764 -1.5024048 -1.5018356 -1.5017055 -1.5015852 -1.5014750 -1.4990910 -1.4988859 -1.4970736 -1.4967812 -0.2597738 -0.2201488 -0.1073921 -0.0819482 0.2507508 0.2771061 0.3798986 0.3999229 0.4361697 0.4653511 0.4983986 0.5022119 0.5072519 0.5110940 0.5275224 0.5313786 0.5461398 0.5508602 0.7106469 0.7270937 0.7872218 0.8276322 0.8465657 0.8929595 0.9423545 0.9648911 1.0311502 1.0782038 1.2083394 1.2271442 1.3064372 1.3129583 1.3717160 1.4023596 1.4130404 1.4334990 1.4673688 1.4902034 1.5012556 1.5411069 1.5803375 1.5999068 1.6245521 1.6384931 1.6515684 1.6874912 1.7021702 1.7444017 1.7712403 1.7970294 1.8245819 1.8462982 1.9124687 1.9202011 1.9256802 1.9496153 1.9855036 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)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1239.721 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.08889 1868 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5141012 -6.5140715 -6.5140688 -6.5119958 -6.5119903 -6.5116735 -6.5116715 -6.5045744 -6.5045690 -6.5045383 -6.5045122 -5.7619114 -5.7619103 -3.3037892 -3.3037868 -3.2772237 -3.2772226 -3.2565032 -3.2565015 -1.5157150 -1.5155559 -1.5095905 -1.5095523 -1.5088134 -1.5085634 -1.5055046 -1.5053317 -1.5033619 -1.5030969 -1.5027726 -1.5023980 -1.5019106 -1.5018620 -1.5016234 -1.5015512 -1.4990766 -1.4988702 -1.4970933 -1.4967991 -0.2561691 -0.2166583 -0.1040582 -0.0787574 0.2537621 0.2800282 0.3825302 0.4008705 0.4343816 0.4619174 0.5006079 0.5026268 0.5070770 0.5095070 0.5285498 0.5314712 0.5460525 0.5498661 0.7111203 0.7278707 0.7638107 0.8040202 0.8468460 0.8937059 0.9142459 0.9375643 1.0336456 1.0813506 1.2370774 1.2559738 1.2912599 1.3056372 1.3659439 1.3945458 1.4241588 1.4407883 1.4583749 1.4683896 1.4889398 1.5341573 1.5745948 1.5882766 1.6242619 1.6536159 1.6658105 1.6985686 1.7150648 1.7541110 1.7732864 1.8131627 1.8303418 1.8536488 1.8969953 1.9148011 1.9520548 1.9533133 1.9816070 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 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= 0.25000 0.40909 0.11111 1869 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5141067 -6.5140776 -6.5140746 -6.5119931 -6.5119899 -6.5116721 -6.5116712 -6.5045708 -6.5045672 -6.5045373 -6.5045107 -5.7619085 -5.7619074 -3.3038385 -3.3038366 -3.2772189 -3.2772178 -3.2564983 -3.2564972 -1.5154236 -1.5152930 -1.5092451 -1.5091901 -1.5089265 -1.5086781 -1.5055987 -1.5054298 -1.5032645 -1.5030374 -1.5027126 -1.5023698 -1.5020145 -1.5019204 -1.5017442 -1.5016487 -1.4990427 -1.4988485 -1.4970867 -1.4967874 -0.2515441 -0.2121839 -0.0997887 -0.0746766 0.2575703 0.2837125 0.3857506 0.4017763 0.4323807 0.4583012 0.4987880 0.5038695 0.5067144 0.5111197 0.5287497 0.5304470 0.5458658 0.5486851 0.7114519 0.7266784 0.7417926 0.7787312 0.8475885 0.8813516 0.8944341 0.9136925 1.0360251 1.0844370 1.2441502 1.2696442 1.2891719 1.3033105 1.3516707 1.3959577 1.4254073 1.4325641 1.4480948 1.4752343 1.4893897 1.5344215 1.5644539 1.5805961 1.6254478 1.6558819 1.6797473 1.7165954 1.7223499 1.7506633 1.7789598 1.8161613 1.8408845 1.8629067 1.8957607 1.9202639 1.9557819 1.9833468 1.9962301 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) : 0.1 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 15 717 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 95 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)) : 0.010 1220.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.13333 1870 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141201 -6.5141193 -6.5140888 -6.5140868 -6.5119917 -6.5119903 -6.5116746 -6.5116719 -6.5045728 -6.5045645 -6.5045372 -6.5045138 -5.7619052 -5.7619042 -3.3038978 -3.3038960 -3.2772133 -3.2772125 -3.2564936 -3.2564929 -1.5151352 -1.5150085 -1.5091608 -1.5089096 -1.5088028 -1.5087866 -1.5057699 -1.5055983 -1.5031923 -1.5030394 -1.5026634 -1.5024123 -1.5022208 -1.5019965 -1.5018572 -1.5017413 -1.4990694 -1.4988345 -1.4970820 -1.4967618 -0.2459074 -0.2067373 -0.0945975 -0.0697245 0.2621175 0.2880927 0.3893032 0.4024530 0.4302737 0.4547271 0.4952287 0.5018611 0.5093550 0.5138226 0.5259512 0.5294235 0.5451683 0.5479027 0.7106565 0.7134853 0.7322845 0.7563089 0.8404967 0.8594911 0.8744717 0.9083461 1.0382114 1.0872865 1.2215643 1.2491600 1.2993311 1.3299255 1.3334510 1.3993664 1.4071776 1.4323641 1.4358262 1.4846056 1.5096220 1.5442959 1.5610907 1.5792512 1.6284034 1.6566801 1.6818544 1.7135043 1.7258552 1.7470797 1.7921514 1.8174845 1.8428023 1.8731139 1.9110352 1.9438376 1.9669689 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= 0.25000 0.40909 0.15556 1871 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141249 -6.5141224 -6.5140927 -6.5140904 -6.5119895 -6.5119880 -6.5116733 -6.5116683 -6.5045694 -6.5045617 -6.5045353 -6.5045137 -5.7619014 -5.7619004 -3.3039636 -3.3039625 -3.2772068 -3.2772063 -3.2564881 -3.2564874 -1.5147257 -1.5146187 -1.5092921 -1.5090103 -1.5083216 -1.5082622 -1.5058626 -1.5056902 -1.5031738 -1.5030207 -1.5025601 -1.5024565 -1.5022575 -1.5021004 -1.5018488 -1.5017987 -1.4990335 -1.4988038 -1.4970184 -1.4967376 -0.2392696 -0.2003330 -0.0885043 -0.0639264 0.2673220 0.2930779 0.3924656 0.4030285 0.4280109 0.4514782 0.4909452 0.4985172 0.5121241 0.5150588 0.5217599 0.5275015 0.5439347 0.5477853 0.6942717 0.7079675 0.7254649 0.7440942 0.8167396 0.8389186 0.8656335 0.9106236 1.0399725 1.0895777 1.1940520 1.2217017 1.2898635 1.3132026 1.3609737 1.3715972 1.4109861 1.4347103 1.4478768 1.4793092 1.5285629 1.5609837 1.5804062 1.5811320 1.6314658 1.6528800 1.6814153 1.7022330 1.7173049 1.7439522 1.7952532 1.8227532 1.8501491 1.9022903 1.9257256 1.9759258 1.9896310 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)) : 0.030 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 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.17778 1872 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141311 -6.5141270 -6.5140989 -6.5140972 -6.5119872 -6.5119870 -6.5116706 -6.5116671 -6.5045679 -6.5045581 -6.5045335 -6.5045131 -5.7618972 -5.7618962 -3.3040365 -3.3040356 -3.2771995 -3.2771994 -3.2564819 -3.2564813 -1.5143247 -1.5142214 -1.5094508 -1.5091765 -1.5077883 -1.5077011 -1.5059802 -1.5057707 -1.5031979 -1.5030053 -1.5025862 -1.5024990 -1.5022287 -1.5022077 -1.5018354 -1.5017962 -1.4990031 -1.4987549 -1.4969977 -1.4967340 -0.2316452 -0.1929916 -0.0815348 -0.0573165 0.2730628 0.2985294 0.3933875 0.4045820 0.4252521 0.4489487 0.4857987 0.4939357 0.5080391 0.5154242 0.5221156 0.5236938 0.5429111 0.5478740 0.6789909 0.6972705 0.7196191 0.7408486 0.7911992 0.8140678 0.8678403 0.9140885 1.0408022 1.0905944 1.1672043 1.1946817 1.2660061 1.2930965 1.3409751 1.3750090 1.4112634 1.4386940 1.4775564 1.4845656 1.5365088 1.5767397 1.5869155 1.6118152 1.6287087 1.6438745 1.6869436 1.6937480 1.7133677 1.7384042 1.7786972 1.8271998 1.8844304 1.9274527 1.9483502 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 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= 0.25000 0.40909 0.20000 1873 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141408 -6.5141368 -6.5141115 -6.5141101 -6.5119901 -6.5119871 -6.5116708 -6.5116643 -6.5045690 -6.5045565 -6.5045332 -6.5045125 -5.7618928 -5.7618919 -3.3041156 -3.3041148 -3.2771922 -3.2771922 -3.2564756 -3.2564750 -1.5139362 -1.5138272 -1.5096900 -1.5094269 -1.5072548 -1.5071935 -1.5061278 -1.5059252 -1.5033054 -1.5030980 -1.5027420 -1.5025499 -1.5023506 -1.5021437 -1.5018176 -1.5017296 -1.4989815 -1.4987307 -1.4969992 -1.4967802 -0.2230536 -0.1847405 -0.0737234 -0.0499412 0.2791515 0.3042426 0.3906460 0.4071631 0.4217648 0.4475293 0.4793408 0.4866841 0.5008264 0.5143977 0.5194562 0.5239543 0.5423953 0.5481488 0.6678844 0.6844395 0.7165357 0.7364003 0.7696181 0.7940567 0.8718077 0.9176404 1.0398104 1.0888330 1.1434312 1.1708251 1.2385411 1.2699339 1.3102025 1.3658729 1.4136068 1.4407557 1.5060804 1.5144185 1.5397748 1.5785712 1.5984512 1.6166285 1.6372318 1.6427090 1.6826212 1.7011942 1.7278120 1.7343895 1.7648748 1.8311109 1.9257077 1.9377941 1.9852669 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= 0.25000 0.40909 0.22222 1874 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141534 -6.5141464 -6.5141267 -6.5141236 -6.5119915 -6.5119853 -6.5116682 -6.5116643 -6.5045674 -6.5045514 -6.5045320 -6.5045122 -5.7618881 -5.7618873 -3.3041984 -3.3041980 -3.2771845 -3.2771843 -3.2564687 -3.2564680 -1.5135554 -1.5134562 -1.5099157 -1.5096616 -1.5068049 -1.5067323 -1.5062274 -1.5060457 -1.5034466 -1.5031962 -1.5029353 -1.5026897 -1.5023803 -1.5020791 -1.5017024 -1.5015974 -1.4989226 -1.4986926 -1.4969682 -1.4967911 -0.2135195 -0.1756151 -0.0651149 -0.0418615 0.2852829 0.3098890 0.3847846 0.4058049 0.4203408 0.4471503 0.4711922 0.4771686 0.4958094 0.5083315 0.5172607 0.5243878 0.5423722 0.5491091 0.6606189 0.6745658 0.7112725 0.7264589 0.7543862 0.7837361 0.8760055 0.9205965 1.0357761 1.0818063 1.1254750 1.1520800 1.2113799 1.2455958 1.2800574 1.3443982 1.4168804 1.4416226 1.5289070 1.5370408 1.5485362 1.5723000 1.6067425 1.6111148 1.6407639 1.6572215 1.6787758 1.7157046 1.7280367 1.7531679 1.7765980 1.8358499 1.9433211 1.9639959 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 92 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= 0.25000 0.40909 0.24444 1875 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141634 -6.5141556 -6.5141380 -6.5141349 -6.5119905 -6.5119884 -6.5116676 -6.5116650 -6.5045670 -6.5045469 -6.5045329 -6.5045116 -5.7618834 -5.7618826 -3.3042835 -3.3042822 -3.2771769 -3.2771762 -3.2564617 -3.2564615 -1.5131215 -1.5130738 -1.5101454 -1.5099367 -1.5067041 -1.5065122 -1.5058835 -1.5058202 -1.5036267 -1.5033737 -1.5031088 -1.5028785 -1.5023572 -1.5020412 -1.5015119 -1.5014096 -1.4989006 -1.4986680 -1.4969071 -1.4967942 -0.2030757 -0.1656625 -0.0557693 -0.0331599 0.2909119 0.3148909 0.3763377 0.3965421 0.4234420 0.4467863 0.4628091 0.4679052 0.4921837 0.5013810 0.5135669 0.5225217 0.5428951 0.5511443 0.6563992 0.6683264 0.7019051 0.7133991 0.7463004 0.7825010 0.8796752 0.9221023 1.0279268 1.0686948 1.1150180 1.1381123 1.1867688 1.2221316 1.2512780 1.3187893 1.4183036 1.4418080 1.5235489 1.5382443 1.5587618 1.5770701 1.6050628 1.6236262 1.6577423 1.6688892 1.6806857 1.7067835 1.7503009 1.7731176 1.8167494 1.8422383 1.9459083 1.9740887 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.26667 1876 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141696 -6.5141664 -6.5141487 -6.5141463 -6.5119895 -6.5119878 -6.5116668 -6.5116639 -6.5045665 -6.5045445 -6.5045309 -6.5045105 -5.7618786 -5.7618778 -3.3043683 -3.3043672 -3.2771690 -3.2771679 -3.2564548 -3.2564543 -1.5127601 -1.5126725 -1.5103439 -1.5101476 -1.5068397 -1.5066401 -1.5053407 -1.5052740 -1.5037960 -1.5035441 -1.5032673 -1.5030948 -1.5023023 -1.5020015 -1.5012847 -1.5011749 -1.4988681 -1.4986393 -1.4968880 -1.4968024 -0.1917646 -0.1549471 -0.0457679 -0.0239493 0.2949769 0.3181387 0.3661783 0.3832280 0.4267329 0.4446456 0.4571324 0.4605607 0.4892250 0.4950707 0.5076191 0.5184509 0.5439315 0.5539808 0.6543257 0.6649724 0.6915524 0.7008845 0.7439488 0.7860590 0.8820592 0.9210216 1.0172687 1.0532195 1.1096285 1.1250816 1.1669600 1.2012508 1.2251093 1.2923933 1.4135799 1.4419702 1.5092488 1.5320557 1.5461975 1.5802137 1.6146321 1.6361961 1.6648229 1.6885294 1.7009744 1.7152450 1.7575690 1.8096719 1.8484877 1.8658465 1.9455739 1.9594590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 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= 0.25000 0.40909 0.28889 1877 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141706 -6.5141578 -6.5141546 -6.5119878 -6.5119858 -6.5116653 -6.5116627 -6.5045660 -6.5045455 -6.5045265 -6.5045068 -5.7618739 -5.7618731 -3.3044516 -3.3044507 -3.2771609 -3.2771601 -3.2564475 -3.2564472 -1.5124028 -1.5123155 -1.5105166 -1.5103255 -1.5069853 -1.5068011 -1.5047879 -1.5046895 -1.5039510 -1.5037227 -1.5034291 -1.5032059 -1.5022498 -1.5020015 -1.5010078 -1.5009137 -1.4988344 -1.4985778 -1.4969114 -1.4967841 -0.1796438 -0.1435545 -0.0352196 -0.0143810 0.2953944 0.3175678 0.3566743 0.3694397 0.4260324 0.4417012 0.4534317 0.4577481 0.4866860 0.4894221 0.5005374 0.5129741 0.5452882 0.5570310 0.6536198 0.6631280 0.6835391 0.6916524 0.7445944 0.7918667 0.8823323 0.9161686 1.0062518 1.0394013 1.1006108 1.1148694 1.1516909 1.1833815 1.2047411 1.2669820 1.4008299 1.4409248 1.4915794 1.5211693 1.5412701 1.5701234 1.6201442 1.6487098 1.6682750 1.7024893 1.7237579 1.7533476 1.7713072 1.8299307 1.8757538 1.9095992 1.9407637 1.9459970 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= 0.25000 0.40909 0.31111 1878 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141815 -6.5141783 -6.5141623 -6.5141581 -6.5119866 -6.5119847 -6.5116643 -6.5116613 -6.5045640 -6.5045438 -6.5045241 -6.5045041 -5.7618692 -5.7618686 -3.3045322 -3.3045306 -3.2771534 -3.2771526 -3.2564407 -3.2564404 -1.5120993 -1.5119622 -1.5106733 -1.5104913 -1.5071160 -1.5069583 -1.5043486 -1.5041997 -1.5039783 -1.5038473 -1.5034660 -1.5032967 -1.5021933 -1.5019395 -1.5007305 -1.5006323 -1.4988010 -1.4985583 -1.4968957 -1.4967704 -0.1667881 -0.1316043 -0.0242713 -0.0046605 0.2893254 0.3109375 0.3505097 0.3586459 0.4202846 0.4390859 0.4529337 0.4568685 0.4828988 0.4858680 0.4942293 0.5072332 0.5467327 0.5598155 0.6536520 0.6615274 0.6783227 0.6877892 0.7467062 0.7987245 0.8798698 0.9070974 0.9967281 1.0291757 1.0817663 1.1121437 1.1378021 1.1665765 1.1943690 1.2441345 1.3824350 1.4338465 1.4731588 1.5127099 1.5397727 1.5575601 1.6261909 1.6595092 1.6738420 1.7061554 1.7489148 1.7836689 1.8102240 1.8353340 1.9090996 1.9289176 1.9327395 1.9631917 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= 0.25000 0.40909 0.33333 1879 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141950 -6.5141893 -6.5141724 -6.5141691 -6.5119855 -6.5119848 -6.5116643 -6.5116627 -6.5045636 -6.5045431 -6.5045221 -6.5045022 -5.7618649 -5.7618643 -3.3046083 -3.3046073 -3.2771463 -3.2771456 -3.2564343 -3.2564341 -1.5118726 -1.5116959 -1.5108455 -1.5106988 -1.5073150 -1.5071544 -1.5043574 -1.5042123 -1.5039513 -1.5038455 -1.5032491 -1.5031562 -1.5021500 -1.5019079 -1.5004791 -1.5003790 -1.4987719 -1.4985480 -1.4968878 -1.4967356 -0.1533024 -0.1192616 -0.0131275 0.0049341 0.2765534 0.2983443 0.3463550 0.3526640 0.4130317 0.4360541 0.4536700 0.4559234 0.4789098 0.4844626 0.4898332 0.5024481 0.5481128 0.5620350 0.6539107 0.6600926 0.6754119 0.6891526 0.7496695 0.8056785 0.8746675 0.8948812 0.9887243 1.0225935 1.0613625 1.1073742 1.1251873 1.1537084 1.1902655 1.2265458 1.3611729 1.4189976 1.4540506 1.5125665 1.5251523 1.5591495 1.6343068 1.6689526 1.6818459 1.7082187 1.7578956 1.8180328 1.8343958 1.8598503 1.9127579 1.9296086 1.9464079 1.9886101 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= 0.25000 0.40909 0.35556 1880 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5141948 -6.5141765 -6.5141756 -6.5119846 -6.5119829 -6.5116620 -6.5116601 -6.5045643 -6.5045418 -6.5045182 -6.5044990 -5.7618607 -5.7618603 -3.3046782 -3.3046769 -3.2771393 -3.2771388 -3.2564280 -3.2564277 -1.5116806 -1.5115000 -1.5109584 -1.5107470 -1.5074296 -1.5072471 -1.5044738 -1.5043185 -1.5040543 -1.5038977 -1.5027771 -1.5027585 -1.5020953 -1.5018613 -1.5001851 -1.5001313 -1.4987265 -1.4985255 -1.4968585 -1.4967320 -0.1393271 -0.1067616 -0.0020666 0.0140388 0.2603913 0.2821260 0.3409250 0.3489429 0.4070581 0.4334689 0.4526977 0.4546490 0.4785794 0.4829253 0.4872440 0.4995459 0.5493391 0.5635240 0.6542547 0.6592296 0.6748664 0.6936603 0.7532327 0.8113311 0.8677071 0.8818690 0.9810741 1.0178079 1.0429645 1.0955788 1.1168438 1.1475398 1.1857968 1.2182033 1.3389633 1.4000093 1.4343075 1.5031509 1.5199474 1.5691898 1.6437973 1.6760293 1.6919904 1.7089851 1.7611027 1.8249865 1.8520978 1.8977789 1.9210546 1.9307054 1.9625711 1.9760028 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)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.40909 0.37778 1881 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142085 -6.5142038 -6.5141835 -6.5141799 -6.5119840 -6.5119815 -6.5116618 -6.5116601 -6.5045642 -6.5045415 -6.5045159 -6.5044951 -5.7618571 -5.7618567 -3.3047408 -3.3047402 -3.2771333 -3.2771329 -3.2564226 -3.2564220 -1.5116334 -1.5114009 -1.5109745 -1.5107221 -1.5075309 -1.5074239 -1.5046241 -1.5044561 -1.5041877 -1.5040535 -1.5023810 -1.5023278 -1.5019955 -1.5017978 -1.4999498 -1.4998567 -1.4986538 -1.4985084 -1.4968379 -1.4967419 -0.1250606 -0.0944442 0.0085307 0.0222094 0.2439192 0.2649098 0.3329187 0.3435169 0.4041750 0.4315576 0.4514957 0.4529798 0.4799032 0.4824092 0.4856256 0.4987174 0.5503639 0.5642137 0.6547649 0.6589268 0.6763689 0.6996475 0.7572699 0.8131931 0.8607898 0.8710899 0.9728605 1.0104886 1.0299687 1.0801670 1.1125250 1.1448487 1.1815256 1.2184100 1.3171270 1.3801235 1.4151008 1.4808747 1.5306300 1.5820090 1.6538781 1.6793809 1.7021810 1.7103047 1.7607196 1.8231642 1.8560923 1.9063303 1.9458407 1.9483548 1.9699842 1.9778419 1.9863171 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)) : 0.060 5692.202 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 = 0.2 K= 0.25000 0.40909 0.40000 1882 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142144 -6.5142113 -6.5141913 -6.5141881 -6.5119861 -6.5119827 -6.5116615 -6.5116595 -6.5045650 -6.5045422 -6.5045149 -6.5044935 -5.7618541 -5.7618536 -3.3047962 -3.3047949 -3.2771284 -3.2771275 -3.2564183 -3.2564176 -1.5116762 -1.5114832 -1.5108954 -1.5106235 -1.5076357 -1.5075667 -1.5047523 -1.5046189 -1.5043137 -1.5041765 -1.5021965 -1.5020616 -1.5017963 -1.5016954 -1.4997185 -1.4996538 -1.4986223 -1.4985140 -1.4968490 -1.4967220 -0.1107839 -0.0828012 0.0181540 0.0289781 0.2290209 0.2485877 0.3228993 0.3349344 0.4046803 0.4298309 0.4514167 0.4521470 0.4779990 0.4841602 0.4862958 0.4992827 0.5511784 0.5641287 0.6554957 0.6589662 0.6794003 0.7060234 0.7616968 0.8088850 0.8540296 0.8666323 0.9642128 0.9989938 1.0222240 1.0656943 1.1104870 1.1439730 1.1811551 1.2219392 1.2968727 1.3609726 1.3978584 1.4590227 1.5436036 1.5964038 1.6631168 1.6779500 1.7076604 1.7169731 1.7576629 1.8214273 1.8550981 1.8974107 1.9352999 1.9641282 1.9773818 1.9868517 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= 0.25000 0.40909 0.42222 1883 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142208 -6.5141989 -6.5141956 -6.5119855 -6.5119803 -6.5116621 -6.5116588 -6.5045662 -6.5045411 -6.5045139 -6.5044895 -5.7618515 -5.7618512 -3.3048419 -3.3048409 -3.2771235 -3.2771233 -3.2564142 -3.2564135 -1.5117374 -1.5115852 -1.5107970 -1.5105318 -1.5077694 -1.5076861 -1.5048475 -1.5047552 -1.5044385 -1.5043164 -1.5021433 -1.5019180 -1.5015005 -1.5014701 -1.4995406 -1.4994831 -1.4986113 -1.4984680 -1.4968404 -1.4967054 -0.0969000 -0.0725402 0.0261465 0.0340434 0.2168031 0.2345231 0.3123902 0.3242703 0.4073715 0.4278447 0.4513117 0.4539125 0.4758631 0.4830424 0.4903794 0.5003534 0.5518060 0.5633983 0.6563247 0.6592067 0.6834812 0.7119066 0.7663577 0.7998697 0.8468969 0.8686503 0.9560447 0.9880707 1.0140963 1.0534015 1.1108731 1.1462506 1.1833214 1.2253202 1.2797968 1.3433260 1.3841674 1.4383255 1.5579756 1.6118028 1.6637687 1.6788474 1.7112987 1.7218574 1.7563384 1.8200533 1.8561188 1.8861273 1.9217250 1.9495787 1.9817681 1.9924826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.215 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.40909 0.44444 1884 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142195 -6.5141999 -6.5141964 -6.5119857 -6.5119791 -6.5116619 -6.5116564 -6.5045654 -6.5045395 -6.5045118 -6.5044882 -5.7618494 -5.7618492 -3.3048754 -3.3048751 -3.2771203 -3.2771200 -3.2564113 -3.2564100 -1.5117697 -1.5116163 -1.5107042 -1.5104550 -1.5077823 -1.5077324 -1.5048874 -1.5048045 -1.5044771 -1.5043750 -1.5021037 -1.5018358 -1.5012808 -1.5012528 -1.4993847 -1.4993439 -1.4985977 -1.4984222 -1.4968049 -1.4967268 -0.0839877 -0.0646152 0.0317477 0.0375665 0.2077704 0.2237398 0.3031195 0.3134007 0.4108951 0.4255854 0.4515509 0.4570296 0.4738390 0.4822029 0.4939105 0.5013567 0.5522812 0.5622773 0.6571065 0.6595142 0.6880879 0.7165350 0.7709122 0.7898887 0.8408572 0.8725212 0.9495621 0.9804243 1.0045195 1.0428226 1.1143871 1.1512112 1.1852131 1.2260845 1.2684394 1.3275672 1.3757199 1.4193618 1.5732781 1.6274323 1.6535190 1.6854146 1.7143230 1.7178836 1.7624330 1.8184796 1.8586413 1.8751765 1.9124248 1.9352575 1.9728599 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= 0.25000 0.40909 0.46667 1885 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142289 -6.5142280 -6.5142038 -6.5141985 -6.5119855 -6.5119785 -6.5116613 -6.5116574 -6.5045657 -6.5045404 -6.5045121 -6.5044875 -5.7618481 -5.7618480 -3.3048993 -3.3048989 -3.2771182 -3.2771178 -3.2564094 -3.2564084 -1.5117782 -1.5116648 -1.5106547 -1.5103998 -1.5078526 -1.5077967 -1.5049533 -1.5048853 -1.5045496 -1.5044387 -1.5021128 -1.5018297 -1.5011218 -1.5010986 -1.4992849 -1.4992724 -1.4985833 -1.4984155 -1.4967950 -1.4967318 -0.0728625 -0.0601358 0.0345970 0.0400249 0.2019265 0.2167665 0.2966271 0.3041332 0.4144249 0.4231434 0.4520190 0.4603034 0.4719336 0.4816547 0.4965246 0.5020087 0.5526298 0.5611350 0.6576985 0.6597743 0.6924202 0.7193780 0.7747180 0.7817741 0.8365599 0.8754690 0.9456422 0.9766819 0.9954329 1.0342726 1.1198502 1.1564928 1.1856064 1.2230382 1.2648105 1.3143726 1.3735460 1.4027833 1.5891671 1.6346781 1.6485946 1.6870025 1.7117266 1.7157493 1.7723934 1.8162544 1.8561394 1.8714762 1.9077545 1.9229917 1.9658675 1.9983973 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= 0.25000 0.40909 0.48889 1886 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142299 -6.5142287 -6.5142064 -6.5142008 -6.5119843 -6.5119782 -6.5116599 -6.5116598 -6.5045655 -6.5045418 -6.5045141 -6.5044873 -5.7618474 -5.7618473 -3.3049115 -3.3049107 -3.2771175 -3.2771169 -3.2564084 -3.2564075 -1.5118051 -1.5116858 -1.5106325 -1.5104009 -1.5078840 -1.5077720 -1.5049667 -1.5049340 -1.5045677 -1.5044703 -1.5021150 -1.5018278 -1.5010321 -1.5010256 -1.4992583 -1.4992302 -1.4985782 -1.4984158 -1.4967661 -1.4967303 -0.0646106 -0.0599549 0.0355510 0.0413452 0.1990735 0.2134777 0.2938117 0.2982760 0.4176381 0.4205278 0.4523716 0.4626723 0.4704526 0.4813928 0.4979591 0.5022694 0.5528343 0.5604009 0.6580146 0.6599220 0.6952196 0.7205099 0.7767781 0.7774492 0.8343160 0.8767834 0.9441047 0.9760591 0.9893017 1.0293009 1.1242042 1.1595229 1.1854652 1.2192759 1.2658915 1.3059267 1.3769438 1.3900154 1.6052817 1.6212636 1.6627967 1.6776937 1.7121423 1.7148777 1.7801706 1.8140199 1.8504775 1.8739098 1.9077185 1.9136890 1.9624161 1.9927211 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5354.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2776.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 1260.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.00000 1887 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140926 -6.5140633 -6.5140610 -6.5120008 -6.5119925 -6.5116763 -6.5116753 -6.5045797 -6.5045726 -6.5045321 -6.5045171 -5.7619163 -5.7619158 -3.3036977 -3.3036955 -3.2772328 -3.2772318 -3.2565110 -3.2565095 -1.5162184 -1.5161422 -1.5102824 -1.5102468 -1.5085665 -1.5084506 -1.5053375 -1.5052002 -1.5035033 -1.5033668 -1.5026548 -1.5025608 -1.5016562 -1.5016050 -1.5014943 -1.5014280 -1.4990852 -1.4989721 -1.4970554 -1.4968906 -0.2554842 -0.2354839 -0.1057524 -0.0926668 0.2558868 0.2698272 0.3874818 0.4018252 0.4366470 0.4574163 0.4947613 0.4965111 0.5121153 0.5142897 0.5255746 0.5277516 0.5477357 0.5506743 0.7081002 0.7163347 0.8419479 0.8514050 0.8653584 0.8777713 0.9994469 1.0087229 1.0301614 1.0546979 1.1588465 1.1675097 1.3011376 1.3159838 1.3880425 1.4130398 1.4665220 1.4685401 1.4744456 1.4925834 1.5323148 1.5538609 1.5896710 1.6019467 1.6225311 1.6324217 1.6380665 1.6554325 1.6884160 1.7170737 1.7387621 1.7539544 1.7845365 1.8137360 1.9267267 1.9569045 1.9757398 1.9763161 1.9865946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 1257.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.02222 1888 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140953 -6.5140598 -6.5140582 -6.5119967 -6.5119937 -6.5116769 -6.5116749 -6.5045800 -6.5045719 -6.5045319 -6.5045182 -5.7619159 -5.7619155 -3.3037032 -3.3037016 -3.2772319 -3.2772313 -3.2565104 -3.2565093 -1.5161614 -1.5160860 -1.5101968 -1.5101674 -1.5085651 -1.5084221 -1.5053474 -1.5052102 -1.5034945 -1.5033479 -1.5026542 -1.5025410 -1.5016748 -1.5016381 -1.5015283 -1.5014484 -1.4990880 -1.4989648 -1.4970516 -1.4968764 -0.2549707 -0.2349781 -0.1052784 -0.0922026 0.2563170 0.2702524 0.3878845 0.4021273 0.4362151 0.4568128 0.4952681 0.4970851 0.5115499 0.5137008 0.5259800 0.5281372 0.5476961 0.5505757 0.7082120 0.7165067 0.8348747 0.8522606 0.8597393 0.8795653 0.9920849 1.0019832 1.0314045 1.0556031 1.1660323 1.1749450 1.3046387 1.3183898 1.3886039 1.4139292 1.4536054 1.4575367 1.4764837 1.4907104 1.5378605 1.5550071 1.5819671 1.6086655 1.6218336 1.6283300 1.6386844 1.6572326 1.6899723 1.7229526 1.7411562 1.7525191 1.7930097 1.8259948 1.9162956 1.9542101 1.9613753 1.9671551 1.9933706 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)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 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= 0.25000 0.45455 0.04444 1889 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5140951 -6.5140597 -6.5140586 -6.5119954 -6.5119900 -6.5116754 -6.5116712 -6.5045744 -6.5045701 -6.5045305 -6.5045161 -5.7619150 -5.7619144 -3.3037205 -3.3037188 -3.2772299 -3.2772289 -3.2565082 -3.2565071 -1.5160363 -1.5159464 -1.5100382 -1.5100157 -1.5085786 -1.5084589 -1.5053326 -1.5052415 -1.5034325 -1.5032893 -1.5026349 -1.5024622 -1.5017018 -1.5016717 -1.5015316 -1.5014861 -1.4990215 -1.4989434 -1.4969977 -1.4968799 -0.2534305 -0.2334614 -0.1038567 -0.0908112 0.2576051 0.2715217 0.3890860 0.4030167 0.4349554 0.4551176 0.4967321 0.4987041 0.5100325 0.5121671 0.5269806 0.5290561 0.5475515 0.5502653 0.7085358 0.7170065 0.8187821 0.8403852 0.8577260 0.8819811 0.9733337 0.9841875 1.0338341 1.0578163 1.1854460 1.1948214 1.3122142 1.3215587 1.3910524 1.4173751 1.4316226 1.4400241 1.4715538 1.4849995 1.5342713 1.5479529 1.5823776 1.6060814 1.6240306 1.6293601 1.6427184 1.6633934 1.6922470 1.7350782 1.7483636 1.7593094 1.8148221 1.8507168 1.8961583 1.9315994 1.9456897 1.9606821 1.9913763 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)) : 0.060 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= 0.25000 0.45455 0.06667 1890 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5140988 -6.5140629 -6.5140617 -6.5119937 -6.5119872 -6.5116716 -6.5116691 -6.5045717 -6.5045680 -6.5045280 -6.5045146 -5.7619133 -5.7619127 -3.3037492 -3.3037474 -3.2772269 -3.2772260 -3.2565053 -3.2565046 -1.5158524 -1.5158111 -1.5098576 -1.5098072 -1.5086228 -1.5085163 -1.5053867 -1.5052830 -1.5033727 -1.5032223 -1.5026109 -1.5024465 -1.5017640 -1.5016858 -1.5015687 -1.5015147 -1.4990087 -1.4989077 -1.4969444 -1.4968437 -0.2508665 -0.2309366 -0.1014933 -0.0884975 0.2597320 0.2736183 0.3910679 0.4044335 0.4329651 0.4525728 0.4989634 0.5009430 0.5080138 0.5101044 0.5281387 0.5300364 0.5472569 0.5496719 0.7090364 0.7177550 0.7972760 0.8185991 0.8595101 0.8840087 0.9481054 0.9596671 1.0364308 1.0605899 1.2127130 1.2222846 1.3149020 1.3170559 1.3939848 1.4155454 1.4262990 1.4276373 1.4599122 1.4755118 1.5188275 1.5365092 1.5774365 1.5901811 1.6296709 1.6445076 1.6515282 1.6780982 1.6964149 1.7483288 1.7543154 1.7803676 1.8426956 1.8550927 1.8992345 1.9046178 1.9331301 1.9523538 1.9896659 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)) : 0.030 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 1225.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.08889 1891 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5141007 -6.5140662 -6.5140657 -6.5119925 -6.5119871 -6.5116713 -6.5116700 -6.5045695 -6.5045662 -6.5045280 -6.5045167 -5.7619110 -5.7619105 -3.3037887 -3.3037866 -3.2772232 -3.2772225 -3.2565022 -3.2565011 -1.5156334 -1.5155585 -1.5095446 -1.5095048 -1.5087291 -1.5086016 -1.5054540 -1.5053767 -1.5032918 -1.5031599 -1.5025780 -1.5024307 -1.5018815 -1.5017592 -1.5016280 -1.5015555 -1.4990181 -1.4988995 -1.4969445 -1.4968348 -0.2472830 -0.2274090 -0.0981947 -0.0852704 0.2626716 0.2765123 0.3937994 0.4062637 0.4303642 0.4494479 0.5013230 0.5026980 0.5065566 0.5081869 0.5290338 0.5305321 0.5467863 0.5487393 0.7096152 0.7185911 0.7730612 0.7935882 0.8612607 0.8851463 0.9202020 0.9321961 1.0390162 1.0635238 1.2418782 1.2515566 1.3014163 1.3083292 1.3852349 1.4116937 1.4252749 1.4375786 1.4526628 1.4665529 1.5022682 1.5275645 1.5630164 1.5793620 1.6305880 1.6475702 1.6755466 1.6958652 1.7091620 1.7475156 1.7746190 1.7981166 1.8360681 1.8615294 1.8911787 1.9246499 1.9345818 1.9449088 1.9943530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.25000 0.45455 0.11111 1892 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141087 -6.5140768 -6.5140714 -6.5119900 -6.5119855 -6.5116712 -6.5116673 -6.5045652 -6.5045629 -6.5045280 -6.5045146 -5.7619082 -5.7619077 -3.3038379 -3.3038370 -3.2772181 -3.2772175 -3.2564974 -3.2564967 -1.5153707 -1.5152873 -1.5092200 -1.5091610 -1.5088541 -1.5087113 -1.5055681 -1.5054727 -1.5032098 -1.5030829 -1.5025568 -1.5024222 -1.5019683 -1.5018985 -1.5017238 -1.5016346 -1.4989565 -1.4988775 -1.4969007 -1.4967933 -0.2426859 -0.2228859 -0.0939713 -0.0811419 0.2663819 0.2801585 0.3972270 0.4082698 0.4273072 0.4459978 0.5002485 0.5029248 0.5070737 0.5093203 0.5290589 0.5300379 0.5461496 0.5474905 0.7100459 0.7189172 0.7488795 0.7681683 0.8610240 0.8799121 0.8953006 0.9078134 1.0415640 1.0664538 1.2520256 1.2649979 1.2994021 1.3054171 1.3669624 1.4038065 1.4151108 1.4422457 1.4620129 1.4697388 1.4955983 1.5254669 1.5499537 1.5747956 1.6322195 1.6498241 1.6844532 1.7150394 1.7229272 1.7459894 1.7900882 1.8018245 1.8311929 1.8487666 1.9138269 1.9322517 1.9498822 1.9674554 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= 0.25000 0.45455 0.13333 1893 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141190 -6.5141161 -6.5140863 -6.5140831 -6.5119901 -6.5119866 -6.5116709 -6.5116678 -6.5045645 -6.5045613 -6.5045293 -6.5045153 -5.7619049 -5.7619043 -3.3038973 -3.3038957 -3.2772127 -3.2772118 -3.2564928 -3.2564923 -1.5150861 -1.5149931 -1.5090616 -1.5089102 -1.5087805 -1.5087620 -1.5056988 -1.5056218 -1.5031421 -1.5030714 -1.5025481 -1.5024334 -1.5021222 -1.5019966 -1.5018287 -1.5017621 -1.4989381 -1.4988646 -1.4968947 -1.4967844 -0.2370843 -0.2173775 -0.0888392 -0.0761297 0.2707999 0.2844903 0.4012499 0.4099251 0.4240445 0.4425138 0.4969791 0.5003560 0.5101748 0.5123883 0.5267240 0.5286578 0.5452619 0.5463293 0.7094261 0.7152079 0.7296407 0.7454650 0.8482379 0.8597304 0.8809666 0.9010655 1.0439927 1.0692459 1.2309770 1.2456742 1.3149248 1.3298044 1.3434973 1.3780755 1.4200855 1.4430443 1.4549886 1.4738636 1.5131459 1.5351705 1.5524788 1.5746168 1.6343282 1.6511834 1.6862427 1.7168213 1.7261982 1.7429283 1.7931445 1.8005990 1.8356322 1.8582383 1.9348413 1.9561409 1.9679932 1.9983733 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.15556 1894 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141244 -6.5141220 -6.5140917 -6.5140902 -6.5119885 -6.5119857 -6.5116705 -6.5116630 -6.5045640 -6.5045587 -6.5045280 -6.5045152 -5.7619010 -5.7619006 -3.3039631 -3.3039627 -3.2772060 -3.2772053 -3.2564872 -3.2564870 -1.5146732 -1.5145959 -1.5092092 -1.5090692 -1.5082957 -1.5082466 -1.5058055 -1.5057067 -1.5030972 -1.5030444 -1.5024970 -1.5024637 -1.5022036 -1.5021219 -1.5018463 -1.5017944 -1.4989159 -1.4988325 -1.4968833 -1.4967602 -0.2304895 -0.2108978 -0.0828187 -0.0702571 0.2758385 0.2894122 0.4055996 0.4101253 0.4211249 0.4395134 0.4929490 0.4967631 0.5134329 0.5154004 0.5219105 0.5256095 0.5441016 0.5457280 0.6994454 0.7055354 0.7213669 0.7324187 0.8222538 0.8336837 0.8800357 0.9030749 1.0460836 1.0716408 1.2035418 1.2185842 1.3063859 1.3271214 1.3468981 1.3543485 1.4322669 1.4488237 1.4551350 1.4682637 1.5269746 1.5577940 1.5758547 1.5781531 1.6360641 1.6500100 1.6868811 1.7062853 1.7179873 1.7361680 1.7796197 1.7990671 1.8611518 1.8902759 1.9520595 1.9888685 1.9931523 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)) : 0.030 3876.818 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= 0.25000 0.45455 0.17778 1895 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141306 -6.5141287 -6.5141008 -6.5140994 -6.5119877 -6.5119855 -6.5116677 -6.5116623 -6.5045625 -6.5045567 -6.5045272 -6.5045142 -5.7618969 -5.7618964 -3.3040364 -3.3040361 -3.2771991 -3.2771982 -3.2564813 -3.2564803 -1.5142763 -1.5142066 -1.5094024 -1.5092596 -1.5077698 -1.5077286 -1.5059225 -1.5058147 -1.5031261 -1.5030361 -1.5025495 -1.5025046 -1.5022454 -1.5022234 -1.5018239 -1.5018074 -1.4988725 -1.4987767 -1.4968790 -1.4967788 -0.2229174 -0.2034646 -0.0759380 -0.0635564 0.2813642 0.2947826 0.4067818 0.4101300 0.4191963 0.4379754 0.4880455 0.4921139 0.5117695 0.5170399 0.5198356 0.5206422 0.5431752 0.5453933 0.6839800 0.6930364 0.7177310 0.7295849 0.7961736 0.8077625 0.8831619 0.9065950 1.0473724 1.0730983 1.1764063 1.1916767 1.2786156 1.3120361 1.3170178 1.3564012 1.4354606 1.4610415 1.4749806 1.4794248 1.5339462 1.5755596 1.5881978 1.6051940 1.6350433 1.6463765 1.6864950 1.7003506 1.7102567 1.7264938 1.7645623 1.7988289 1.9000851 1.9281781 1.9661860 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)) : 0.070 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= 0.25000 0.45455 0.20000 1896 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141399 -6.5141372 -6.5141112 -6.5141093 -6.5119883 -6.5119846 -6.5116681 -6.5116625 -6.5045613 -6.5045547 -6.5045274 -6.5045136 -5.7618924 -5.7618921 -3.3041152 -3.3041149 -3.2771918 -3.2771912 -3.2564749 -3.2564738 -1.5138996 -1.5138267 -1.5096133 -1.5094701 -1.5072359 -1.5071894 -1.5060754 -1.5059664 -1.5032387 -1.5031208 -1.5026821 -1.5025822 -1.5023055 -1.5021879 -1.5017630 -1.5017231 -1.4988565 -1.4987503 -1.4968733 -1.4967867 -0.2143886 -0.1951030 -0.0682337 -0.0560706 0.2871737 0.3003864 0.4012513 0.4096045 0.4203291 0.4387583 0.4817865 0.4854232 0.5040943 0.5124545 0.5191607 0.5221277 0.5426456 0.5452863 0.6721443 0.6804670 0.7154630 0.7269159 0.7739678 0.7862206 0.8871123 0.9103240 1.0470138 1.0725445 1.1519908 1.1677305 1.2489933 1.2852205 1.2910021 1.3407005 1.4375757 1.4619410 1.5074832 1.5121485 1.5406391 1.5812474 1.5971038 1.6139520 1.6391976 1.6472980 1.6793557 1.7048916 1.7148368 1.7250690 1.7586081 1.8020103 1.9421874 1.9624882 1.9818160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.22222 1897 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141513 -6.5141488 -6.5141282 -6.5141241 -6.5119889 -6.5119852 -6.5116674 -6.5116628 -6.5045617 -6.5045534 -6.5045272 -6.5045137 -5.7618879 -5.7618875 -3.3041984 -3.3041981 -3.2771840 -3.2771838 -3.2564682 -3.2564675 -1.5135317 -1.5134604 -1.5098533 -1.5097401 -1.5067891 -1.5067205 -1.5061872 -1.5060712 -1.5033837 -1.5032750 -1.5028539 -1.5027592 -1.5023115 -1.5021645 -1.5016423 -1.5015864 -1.4988153 -1.4987199 -1.4968677 -1.4968362 -0.2049301 -0.1858448 -0.0597551 -0.0478571 0.2929366 0.3058775 0.3932719 0.4028530 0.4251093 0.4414720 0.4734299 0.4762224 0.4975920 0.5047660 0.5188777 0.5227239 0.5426325 0.5458616 0.6642349 0.6713541 0.7106553 0.7198857 0.7584348 0.7730039 0.8909347 0.9135399 1.0437470 1.0682729 1.1325496 1.1489859 1.2199199 1.2551298 1.2659455 1.3170619 1.4396002 1.4622643 1.5320316 1.5398718 1.5533196 1.5789083 1.6013883 1.6055163 1.6463159 1.6534768 1.6752489 1.6989439 1.7318372 1.7448351 1.7739421 1.8086426 1.9730047 1.9839228 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.24444 1898 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141591 -6.5141549 -6.5141378 -6.5141347 -6.5119898 -6.5119883 -6.5116667 -6.5116628 -6.5045627 -6.5045503 -6.5045254 -6.5045124 -5.7618832 -5.7618827 -3.3042831 -3.3042821 -3.2771764 -3.2771759 -3.2564610 -3.2564606 -1.5131089 -1.5130363 -1.5100856 -1.5099877 -1.5066529 -1.5065531 -1.5058626 -1.5058233 -1.5035901 -1.5034402 -1.5030448 -1.5028950 -1.5022617 -1.5021016 -1.5014721 -1.5013819 -1.4987929 -1.4986748 -1.4968651 -1.4968357 -0.1945762 -0.1757322 -0.0505676 -0.0389925 0.2980689 0.3106509 0.3832406 0.3923676 0.4305321 0.4451129 0.4631301 0.4662907 0.4928834 0.4979512 0.5160470 0.5207987 0.5433835 0.5475745 0.6595767 0.6658004 0.7018493 0.7086133 0.7509026 0.7691108 0.8938732 0.9154185 1.0366333 1.0591205 1.1198664 1.1365730 1.1924700 1.2263565 1.2405946 1.2910119 1.4392308 1.4604967 1.5377866 1.5417712 1.5688630 1.5761937 1.5915228 1.6222235 1.6535935 1.6670040 1.6790396 1.6964655 1.7449270 1.7711190 1.8115218 1.8220883 1.9750290 1.9922740 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.26667 1899 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141691 -6.5141663 -6.5141492 -6.5141481 -6.5119906 -6.5119880 -6.5116664 -6.5116625 -6.5045623 -6.5045513 -6.5045244 -6.5045115 -5.7618784 -5.7618780 -3.3043683 -3.3043676 -3.2771687 -3.2771682 -3.2564542 -3.2564538 -1.5127544 -1.5126758 -1.5103103 -1.5102034 -1.5067963 -1.5067025 -1.5053259 -1.5052848 -1.5037631 -1.5036328 -1.5032283 -1.5031173 -1.5022230 -1.5020644 -1.5012562 -1.5011602 -1.4987672 -1.4986540 -1.4969008 -1.4968439 -0.1833745 -0.1648229 -0.0407601 -0.0295814 0.3014480 0.3135618 0.3718856 0.3796784 0.4348557 0.4484542 0.4534943 0.4574248 0.4892122 0.4923867 0.5106593 0.5164067 0.5448707 0.5502247 0.6572300 0.6629204 0.6917793 0.6970237 0.7494542 0.7709809 0.8950387 0.9148761 1.0265514 1.0468379 1.1127043 1.1287225 1.1679452 1.2003086 1.2163900 1.2649214 1.4332201 1.4554962 1.5265822 1.5383121 1.5593088 1.5750010 1.5944893 1.6336285 1.6667033 1.6839359 1.7019770 1.7115963 1.7518112 1.7938348 1.8479088 1.8580211 1.9695912 1.9765817 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= 0.25000 0.45455 0.28889 1900 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141742 -6.5141728 -6.5141554 -6.5141549 -6.5119891 -6.5119865 -6.5116651 -6.5116605 -6.5045598 -6.5045497 -6.5045213 -6.5045087 -5.7618736 -5.7618733 -3.3044511 -3.3044506 -3.2771608 -3.2771600 -3.2564472 -3.2564467 -1.5123893 -1.5123067 -1.5104873 -1.5103876 -1.5069420 -1.5068388 -1.5047433 -1.5046909 -1.5039076 -1.5037892 -1.5033640 -1.5032622 -1.5021683 -1.5019913 -1.5009887 -1.5008936 -1.4987370 -1.4986238 -1.4968818 -1.4968253 -0.1713863 -0.1531927 -0.0304513 -0.0197643 0.3009755 0.3125471 0.3613038 0.3671231 0.4344789 0.4441389 0.4528093 0.4530160 0.4862194 0.4878146 0.5037480 0.5104805 0.5467850 0.5532520 0.6563012 0.6614817 0.6837482 0.6883261 0.7513203 0.7756974 0.8934970 0.9107960 1.0160325 1.0349648 1.1051104 1.1229015 1.1473225 1.1800678 1.1946711 1.2403512 1.4200706 1.4458777 1.5081678 1.5340954 1.5465909 1.5731517 1.5979524 1.6432075 1.6754587 1.6940502 1.7353618 1.7500511 1.7643168 1.8056348 1.8872461 1.9047622 1.9553214 1.9646786 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.31111 1901 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141786 -6.5141603 -6.5141569 -6.5119848 -6.5119839 -6.5116636 -6.5116596 -6.5045589 -6.5045485 -6.5045181 -6.5045043 -5.7618690 -5.7618687 -3.3045315 -3.3045307 -3.2771531 -3.2771524 -3.2564402 -3.2564397 -1.5120767 -1.5119645 -1.5106126 -1.5105262 -1.5070792 -1.5069952 -1.5042955 -1.5042029 -1.5039578 -1.5038868 -1.5034109 -1.5033222 -1.5021085 -1.5019414 -1.5007100 -1.5006068 -1.4987059 -1.4985968 -1.4968526 -1.4967976 -0.1586955 -0.1409463 -0.0198036 -0.0097328 0.2940594 0.3052985 0.3539463 0.3577266 0.4281670 0.4378000 0.4537268 0.4551734 0.4835734 0.4845292 0.4969263 0.5043430 0.5488023 0.5561899 0.6559846 0.6603386 0.6787896 0.6842956 0.7549785 0.7818926 0.8886336 0.9026689 1.0070676 1.0258061 1.0904029 1.1189056 1.1290571 1.1690135 1.1773261 1.2189551 1.4015259 1.4305976 1.4873012 1.5243498 1.5375581 1.5779273 1.6038784 1.6536378 1.6824377 1.7006374 1.7560201 1.7881511 1.8028502 1.8140371 1.9220497 1.9434655 1.9507837 1.9550679 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.33333 1902 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141896 -6.5141884 -6.5141724 -6.5141700 -6.5119857 -6.5119836 -6.5116625 -6.5116598 -6.5045592 -6.5045475 -6.5045163 -6.5045024 -5.7618646 -5.7618644 -3.3046079 -3.3046075 -3.2771454 -3.2771448 -3.2564339 -3.2564332 -1.5118076 -1.5117034 -1.5108139 -1.5107344 -1.5072434 -1.5071817 -1.5043414 -1.5042291 -1.5039374 -1.5038687 -1.5032227 -1.5031742 -1.5020610 -1.5019261 -1.5004425 -1.5003455 -1.4986753 -1.4985793 -1.4968515 -1.4967742 -0.1454170 -0.1282292 -0.0090413 0.0002523 0.2807929 0.2919980 0.3490026 0.3522196 0.4209244 0.4324931 0.4549494 0.4560598 0.4816091 0.4830703 0.4915663 0.4993504 0.5507151 0.5587513 0.6557554 0.6591964 0.6768244 0.6847416 0.7597216 0.7887366 0.8807017 0.8912762 0.9997210 1.0195091 1.0714066 1.1042671 1.1215965 1.1604440 1.1697784 1.2034289 1.3800401 1.4110781 1.4655817 1.5031047 1.5422867 1.5868173 1.6123233 1.6648166 1.6886149 1.7061564 1.7645820 1.8144100 1.8334349 1.8509888 1.9231378 1.9386154 1.9641004 1.9885812 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)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.35556 1903 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142027 -6.5141944 -6.5141776 -6.5141757 -6.5119837 -6.5119818 -6.5116612 -6.5116598 -6.5045593 -6.5045471 -6.5045135 -6.5044999 -5.7618606 -5.7618604 -3.3046782 -3.3046775 -3.2771389 -3.2771381 -3.2564281 -3.2564272 -1.5116508 -1.5115079 -1.5109064 -1.5107902 -1.5073950 -1.5072870 -1.5044744 -1.5043860 -1.5040493 -1.5039563 -1.5027694 -1.5027468 -1.5020093 -1.5018770 -1.5001926 -1.5000856 -1.4986444 -1.4985527 -1.4968276 -1.4967678 -0.1317080 -0.1152455 0.0015330 0.0098440 0.2643118 0.2753856 0.3434022 0.3476269 0.4153873 0.4287293 0.4544953 0.4554184 0.4819775 0.4820694 0.4882482 0.4965203 0.5524040 0.5607653 0.6556442 0.6584044 0.6774767 0.6880223 0.7651025 0.7953301 0.8709316 0.8785580 0.9926673 1.0144854 1.0521084 1.0845263 1.1190796 1.1511402 1.1701146 1.1967984 1.3573874 1.3895424 1.4441646 1.4805278 1.5512775 1.5982927 1.6223458 1.6761773 1.6935908 1.7109029 1.7716059 1.8174763 1.8633101 1.8885268 1.9285837 1.9357323 1.9674853 1.9848779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.25000 0.45455 0.37778 1904 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142075 -6.5142021 -6.5141835 -6.5141795 -6.5119836 -6.5119820 -6.5116615 -6.5116582 -6.5045579 -6.5045478 -6.5045104 -6.5044976 -5.7618569 -5.7618568 -3.3047403 -3.3047402 -3.2771328 -3.2771324 -3.2564225 -3.2564218 -1.5115965 -1.5114569 -1.5109054 -1.5107745 -1.5074953 -1.5074177 -1.5046018 -1.5045145 -1.5041601 -1.5040644 -1.5023437 -1.5023388 -1.5019365 -1.5018162 -1.4999395 -1.4998358 -1.4986030 -1.4985317 -1.4968269 -1.4967177 -0.1177916 -0.1022885 0.0115116 0.0186028 0.2474728 0.2581134 0.3354411 0.3409516 0.4127474 0.4266972 0.4535187 0.4539296 0.4805405 0.4830142 0.4877991 0.4961118 0.5538069 0.5621469 0.6558542 0.6581335 0.6799971 0.6927750 0.7706282 0.8001480 0.8611651 0.8670802 0.9846399 1.0082364 1.0344070 1.0661888 1.1174265 1.1440015 1.1737975 1.1980239 1.3347415 1.3675905 1.4238947 1.4582984 1.5626433 1.6114217 1.6333387 1.6862287 1.6971297 1.7150537 1.7778547 1.8179731 1.8676417 1.8962998 1.9511337 1.9583948 1.9679259 1.9784648 1.9856493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.40000 1905 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142131 -6.5142111 -6.5141895 -6.5141866 -6.5119851 -6.5119814 -6.5116593 -6.5116584 -6.5045578 -6.5045479 -6.5045062 -6.5044960 -5.7618539 -5.7618537 -3.3047955 -3.3047947 -3.2771276 -3.2771273 -3.2564178 -3.2564174 -1.5116009 -1.5115002 -1.5108142 -1.5106716 -1.5076221 -1.5075564 -1.5047151 -1.5046422 -1.5042979 -1.5042218 -1.5021334 -1.5020447 -1.5017806 -1.5016897 -1.4996474 -1.4996287 -1.4985836 -1.4985097 -1.4968159 -1.4967329 -0.1039879 -0.0897837 0.0203718 0.0260284 0.2320935 0.2419878 0.3253699 0.3315656 0.4128795 0.4258779 0.4526875 0.4532868 0.4787512 0.4822800 0.4905384 0.4972941 0.5549075 0.5628810 0.6564074 0.6582814 0.6837272 0.6981461 0.7755850 0.8009239 0.8529665 0.8601284 0.9754240 0.9988484 1.0194537 1.0498787 1.1180664 1.1409204 1.1800354 1.2030816 1.3130299 1.3462676 1.4055518 1.4371763 1.5755439 1.6254764 1.6449980 1.6900260 1.7019297 1.7189480 1.7829285 1.8168050 1.8629115 1.8887032 1.9449125 1.9615039 1.9674812 1.9921034 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)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.42222 1906 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142207 -6.5142184 -6.5141957 -6.5141943 -6.5119871 -6.5119819 -6.5116615 -6.5116582 -6.5045607 -6.5045465 -6.5045063 -6.5044958 -5.7618514 -5.7618513 -3.3048409 -3.3048406 -3.2771236 -3.2771234 -3.2564147 -3.2564135 -1.5116833 -1.5116114 -1.5107363 -1.5105889 -1.5077224 -1.5076928 -1.5048221 -1.5047531 -1.5043888 -1.5043234 -1.5020666 -1.5019564 -1.5015329 -1.5014735 -1.4995011 -1.4994871 -1.4985751 -1.4985095 -1.4968066 -1.4967448 -0.0907589 -0.0783499 0.0275037 0.0316925 0.2193408 0.2282998 0.3145738 0.3206701 0.4146631 0.4254262 0.4522908 0.4541190 0.4770827 0.4812103 0.4939117 0.4990021 0.5557236 0.5630343 0.6571287 0.6586775 0.6881760 0.7034995 0.7790722 0.7966461 0.8472445 0.8597888 0.9656928 0.9871535 1.0073451 1.0354509 1.1215306 1.1424463 1.1874622 1.2091803 1.2932729 1.3264042 1.3900145 1.4177601 1.5894479 1.6396235 1.6569232 1.6860655 1.7076914 1.7225811 1.7862219 1.8147909 1.8597584 1.8802268 1.9294687 1.9488415 1.9678862 1.9841162 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= 0.25000 0.45455 0.44444 1907 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142269 -6.5142240 -6.5142004 -6.5141992 -6.5119878 -6.5119836 -6.5116616 -6.5116555 -6.5045619 -6.5045468 -6.5045049 -6.5044952 -5.7618495 -5.7618493 -3.3048758 -3.3048757 -3.2771204 -3.2771200 -3.2564117 -3.2564113 -1.5117378 -1.5116998 -1.5106519 -1.5104837 -1.5077867 -1.5077641 -1.5049132 -1.5048405 -1.5044979 -1.5044138 -1.5020654 -1.5019296 -1.5013094 -1.5012984 -1.4993610 -1.4993182 -1.4985700 -1.4985031 -1.4968030 -1.4967459 -0.0787699 -0.0688534 0.0323436 0.0354920 0.2098645 0.2179612 0.3047325 0.3100121 0.4169829 0.4247969 0.4525113 0.4558557 0.4756924 0.4803718 0.4968387 0.5005969 0.5562991 0.5627644 0.6578500 0.6591484 0.6928493 0.7082307 0.7804232 0.7896170 0.8449513 0.8637077 0.9564834 0.9759987 0.9975947 1.0230965 1.1271642 1.1470478 1.1946412 1.2145918 1.2769224 1.3088262 1.3783271 1.4006827 1.6039809 1.6522309 1.6687646 1.6789308 1.7100742 1.7247623 1.7879699 1.8131803 1.8604524 1.8732309 1.9174201 1.9321431 1.9711923 1.9763462 1.9943525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.45455 0.46667 1908 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142231 -6.5142036 -6.5141979 -6.5119847 -6.5119819 -6.5116605 -6.5116548 -6.5045606 -6.5045468 -6.5045022 -6.5044945 -5.7618480 -5.7618480 -3.3048989 -3.3048988 -3.2771182 -3.2771178 -3.2564095 -3.2564090 -1.5117327 -1.5116934 -1.5105752 -1.5104253 -1.5077903 -1.5077893 -1.5049302 -1.5049004 -1.5045088 -1.5044672 -1.5020580 -1.5019021 -1.5011413 -1.5011269 -1.4992626 -1.4992192 -1.4985534 -1.4984710 -1.4967690 -1.4967392 -0.0689404 -0.0623867 0.0347914 0.0377085 0.2037940 0.2113637 0.2974205 0.3012890 0.4191937 0.4238562 0.4530122 0.4577286 0.4746590 0.4798377 0.4989563 0.5017523 0.5566853 0.5623164 0.6584133 0.6595432 0.6970162 0.7117243 0.7800517 0.7830663 0.8454601 0.8683731 0.9490910 0.9675469 0.9905044 1.0137426 1.1332061 1.1524192 1.2002202 1.2178354 1.2661158 1.2946274 1.3715511 1.3867834 1.6187926 1.6564093 1.6758955 1.6795786 1.7096473 1.7229252 1.7899967 1.8120429 1.8622390 1.8699794 1.9101573 1.9178084 1.9604516 1.9855955 1.9877576 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.45455 0.48889 1909 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142315 -6.5142295 -6.5142052 -6.5142025 -6.5119853 -6.5119847 -6.5116606 -6.5116566 -6.5045615 -6.5045479 -6.5045032 -6.5044961 -5.7618474 -5.7618474 -3.3049119 -3.3049109 -3.2771172 -3.2771169 -3.2564090 -3.2564082 -1.5118047 -1.5117258 -1.5105617 -1.5103982 -1.5078803 -1.5078162 -1.5049822 -1.5049422 -1.5045686 -1.5045341 -1.5020537 -1.5019242 -1.5010726 -1.5010504 -1.4992609 -1.4991728 -1.4985471 -1.4984844 -1.4967701 -1.4967596 -0.0624147 -0.0599969 0.0356108 0.0386634 0.2008933 0.2082787 0.2937690 0.2960956 0.4210610 0.4226243 0.4533913 0.4589218 0.4740820 0.4795785 0.5000698 0.5023374 0.5568878 0.5619802 0.6587183 0.6597609 0.6996004 0.7135183 0.7792253 0.7792985 0.8466620 0.8713034 0.9449436 0.9629639 0.9867244 1.0086247 1.1372131 1.1560782 1.2032363 1.2184769 1.2619994 1.2858551 1.3700234 1.3774271 1.6334022 1.6469733 1.6813843 1.6858252 1.7103411 1.7169367 1.7924230 1.8108442 1.8607135 1.8726775 1.9067184 1.9087689 1.9541491 1.9822110 1.9972095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6377.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 3001.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 1264.982 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.50000 0.00000 1910 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140992 -6.5140626 -6.5140626 -6.5119993 -6.5119993 -6.5116812 -6.5116812 -6.5045794 -6.5045794 -6.5045267 -6.5045267 -5.7619162 -5.7619162 -3.3036971 -3.3036971 -3.2772336 -3.2772336 -3.2565108 -3.2565108 -1.5162168 -1.5162168 -1.5102790 -1.5102790 -1.5085295 -1.5085295 -1.5052938 -1.5052938 -1.5034540 -1.5034540 -1.5026371 -1.5026371 -1.5016507 -1.5016507 -1.5015165 -1.5015165 -1.4990452 -1.4990452 -1.4970373 -1.4970373 -0.2458078 -0.2458078 -0.0993229 -0.0993229 0.2637862 0.2637862 0.3970153 0.3970153 0.4444190 0.4444190 0.4955309 0.4955309 0.5132767 0.5132767 0.5264826 0.5264826 0.5492406 0.5492406 0.7103835 0.7103835 0.8533420 0.8533420 0.8658187 0.8658187 1.0041102 1.0041102 1.0404416 1.0404416 1.1629253 1.1629253 1.3085760 1.3085760 1.4109352 1.4109352 1.4686925 1.4686925 1.4774753 1.4774753 1.5428556 1.5428556 1.6089250 1.6089250 1.6170058 1.6170058 1.6442635 1.6442635 1.7111645 1.7111645 1.7327953 1.7327953 1.7957549 1.7957549 1.9529671 1.9529671 1.9707546 1.9707546 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.02222 1911 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140956 -6.5140956 -6.5140591 -6.5140591 -6.5119947 -6.5119947 -6.5116779 -6.5116779 -6.5045767 -6.5045767 -6.5045242 -6.5045242 -5.7619157 -5.7619157 -3.3037020 -3.3037020 -3.2772321 -3.2772321 -3.2565096 -3.2565096 -1.5161537 -1.5161537 -1.5101823 -1.5101823 -1.5084890 -1.5084890 -1.5052820 -1.5052820 -1.5034235 -1.5034235 -1.5026005 -1.5026005 -1.5016271 -1.5016271 -1.5014776 -1.5014776 -1.4990107 -1.4990107 -1.4969989 -1.4969989 -0.2452975 -0.2452975 -0.0988536 -0.0988536 0.2642121 0.2642121 0.3973943 0.3973943 0.4439088 0.4439088 0.4960664 0.4960664 0.5126997 0.5126997 0.5268877 0.5268877 0.5491732 0.5491732 0.7105263 0.7105263 0.8462538 0.8462538 0.8678902 0.8678902 0.9970954 0.9970954 1.0414606 1.0414606 1.1702577 1.1702577 1.3117538 1.3117538 1.4112276 1.4112276 1.4579887 1.4579887 1.4763282 1.4763282 1.5471021 1.5471021 1.5996804 1.5996804 1.6241872 1.6241872 1.6440030 1.6440030 1.7133837 1.7133837 1.7342427 1.7342427 1.8069288 1.8069288 1.9390233 1.9390233 1.9685991 1.9685991 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)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.50000 0.04444 1912 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140950 -6.5140950 -6.5140586 -6.5140586 -6.5119936 -6.5119936 -6.5116738 -6.5116738 -6.5045724 -6.5045724 -6.5045222 -6.5045222 -5.7619146 -5.7619146 -3.3037192 -3.3037192 -3.2772298 -3.2772298 -3.2565076 -3.2565076 -1.5160164 -1.5160164 -1.5100357 -1.5100357 -1.5085115 -1.5085115 -1.5052578 -1.5052578 -1.5033808 -1.5033808 -1.5025745 -1.5025745 -1.5016177 -1.5016177 -1.5014997 -1.5014997 -1.4989678 -1.4989678 -1.4969461 -1.4969461 -0.2437680 -0.2437680 -0.0974472 -0.0974472 0.2654830 0.2654830 0.3985197 0.3985197 0.4424232 0.4424232 0.4975765 0.4975765 0.5111505 0.5111505 0.5278622 0.5278622 0.5489336 0.5489336 0.7109323 0.7109323 0.8298127 0.8298127 0.8705391 0.8705391 0.9788473 0.9788473 1.0437167 1.0437167 1.1899479 1.1899479 1.3179006 1.3179006 1.4122594 1.4122594 1.4396594 1.4396594 1.4702450 1.4702450 1.5455696 1.5455696 1.5895387 1.5895387 1.6328032 1.6328032 1.6468974 1.6468974 1.7165027 1.7165027 1.7453994 1.7453994 1.8325617 1.8325617 1.9132855 1.9132855 1.9576026 1.9576026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.50000 0.06667 1913 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5141013 -6.5140630 -6.5140630 -6.5119943 -6.5119943 -6.5116763 -6.5116763 -6.5045712 -6.5045712 -6.5045267 -6.5045267 -5.7619131 -5.7619131 -3.3037484 -3.3037484 -3.2772274 -3.2772274 -3.2565056 -3.2565056 -1.5158698 -1.5158698 -1.5098663 -1.5098663 -1.5086023 -1.5086023 -1.5053552 -1.5053552 -1.5033421 -1.5033421 -1.5025767 -1.5025767 -1.5017516 -1.5017516 -1.5015473 -1.5015473 -1.4990035 -1.4990035 -1.4969417 -1.4969417 -0.2412220 -0.2412220 -0.0951087 -0.0951087 0.2675820 0.2675820 0.4003678 0.4003678 0.4400929 0.4400929 0.4998153 0.4998153 0.5090461 0.5090461 0.5289426 0.5289426 0.5484700 0.5484700 0.7115464 0.7115464 0.8078438 0.8078438 0.8727346 0.8727346 0.9539856 0.9539856 1.0463582 1.0463582 1.2173862 1.2173862 1.3179011 1.3179011 1.4132642 1.4132642 1.4285065 1.4285065 1.4603528 1.4603528 1.5348278 1.5348278 1.5755489 1.5755489 1.6369648 1.6369648 1.6661085 1.6661085 1.7183305 1.7183305 1.7653987 1.7653987 1.8586083 1.8586083 1.8912364 1.8912364 1.9443076 1.9443076 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)) : 0.080 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.50000 0.08889 1914 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5141030 -6.5140645 -6.5140645 -6.5119909 -6.5119909 -6.5116759 -6.5116759 -6.5045695 -6.5045695 -6.5045258 -6.5045258 -5.7619108 -5.7619108 -3.3037877 -3.3037877 -3.2772235 -3.2772235 -3.2565023 -3.2565023 -1.5156346 -1.5156346 -1.5095173 -1.5095173 -1.5086467 -1.5086467 -1.5054158 -1.5054158 -1.5032637 -1.5032637 -1.5025551 -1.5025551 -1.5018326 -1.5018326 -1.5016125 -1.5016125 -1.4989904 -1.4989904 -1.4969052 -1.4969052 -0.2376639 -0.2376639 -0.0918453 -0.0918453 0.2704818 0.2704818 0.4028946 0.4028946 0.4370755 0.4370755 0.5020849 0.5020849 0.5071170 0.5071170 0.5296824 0.5296824 0.5477173 0.5477173 0.7122707 0.7122707 0.7830824 0.7830824 0.8742795 0.8742795 0.9263116 0.9263116 1.0490982 1.0490982 1.2467419 1.2467419 1.3069521 1.3069521 1.4051788 1.4051788 1.4300063 1.4300063 1.4572492 1.4572492 1.5217776 1.5217776 1.5618433 1.5618433 1.6388112 1.6388112 1.6913609 1.6913609 1.7216211 1.7216211 1.7851464 1.7851464 1.8500324 1.8500324 1.9072470 1.9072470 1.9376760 1.9376760 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)) : 0.150 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= 0.25000 0.50000 0.11111 1915 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5141091 -6.5140767 -6.5140767 -6.5119885 -6.5119885 -6.5116716 -6.5116716 -6.5045664 -6.5045664 -6.5045226 -6.5045226 -5.7619080 -5.7619080 -3.3038379 -3.3038379 -3.2772184 -3.2772184 -3.2564972 -3.2564972 -1.5153614 -1.5153614 -1.5092168 -1.5092168 -1.5087831 -1.5087831 -1.5055153 -1.5055153 -1.5031586 -1.5031586 -1.5025168 -1.5025168 -1.5019309 -1.5019309 -1.5017161 -1.5017161 -1.4989434 -1.4989434 -1.4968478 -1.4968478 -0.2331002 -0.2331002 -0.0876690 -0.0876690 0.2741364 0.2741364 0.4060070 0.4060070 0.4335053 0.4335053 0.5016499 0.5016499 0.5079658 0.5079658 0.5295056 0.5295056 0.5466915 0.5466915 0.7127796 0.7127796 0.7580746 0.7580746 0.8720923 0.8720923 0.9011794 0.9011794 1.0518395 1.0518395 1.2590098 1.2590098 1.3044813 1.3044813 1.3850257 1.3850257 1.4309879 1.4309879 1.4685632 1.4685632 1.5125417 1.5125417 1.5554632 1.5554632 1.6405348 1.6405348 1.7053617 1.7053617 1.7298810 1.7298810 1.7974230 1.7974230 1.8338887 1.8338887 1.9326087 1.9326087 1.9500124 1.9500124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25000 0.50000 0.13333 1916 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141184 -6.5141184 -6.5140854 -6.5140854 -6.5119883 -6.5119883 -6.5116717 -6.5116717 -6.5045649 -6.5045649 -6.5045227 -6.5045227 -5.7619047 -5.7619047 -3.3038968 -3.3038968 -3.2772129 -3.2772129 -3.2564925 -3.2564925 -1.5150772 -1.5150772 -1.5089808 -1.5089808 -1.5087942 -1.5087942 -1.5056658 -1.5056658 -1.5031079 -1.5031079 -1.5025086 -1.5025086 -1.5020552 -1.5020552 -1.5017974 -1.5017974 -1.4989236 -1.4989236 -1.4968476 -1.4968476 -0.2275408 -0.2275408 -0.0825963 -0.0825963 0.2784808 0.2784808 0.4094931 0.4094931 0.4295590 0.4295590 0.4987041 0.4987041 0.5111579 0.5111579 0.5276745 0.5276745 0.5455687 0.5455687 0.7116805 0.7116805 0.7359876 0.7359876 0.8546921 0.8546921 0.8915797 0.8915797 1.0544782 1.0544782 1.2392398 1.2392398 1.3254818 1.3254818 1.3582670 1.3582670 1.4342397 1.4342397 1.4678198 1.4678198 1.5249476 1.5249476 1.5577013 1.5577013 1.6418784 1.6418784 1.7065177 1.7065177 1.7334789 1.7334789 1.7918480 1.7918480 1.8439206 1.8439206 1.9539297 1.9539297 1.9779949 1.9779949 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)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.15556 1917 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141220 -6.5141220 -6.5140894 -6.5140894 -6.5119871 -6.5119871 -6.5116689 -6.5116689 -6.5045617 -6.5045617 -6.5045229 -6.5045229 -5.7619008 -5.7619008 -3.3039625 -3.3039625 -3.2772062 -3.2772062 -3.2564870 -3.2564870 -1.5146787 -1.5146787 -1.5091239 -1.5091239 -1.5082740 -1.5082740 -1.5057310 -1.5057310 -1.5030511 -1.5030511 -1.5024838 -1.5024838 -1.5021736 -1.5021736 -1.5018327 -1.5018327 -1.4988709 -1.4988709 -1.4968548 -1.4968548 -0.2209981 -0.2209981 -0.0766494 -0.0766494 0.2834223 0.2834223 0.4126225 0.4126225 0.4258229 0.4258229 0.4949019 0.4949019 0.5146193 0.5146193 0.5234966 0.5234966 0.5446158 0.5446158 0.7032642 0.7032642 0.7239130 0.7239130 0.8279666 0.8279666 0.8928193 0.8928193 1.0567922 1.0567922 1.2120593 1.2120593 1.3251256 1.3251256 1.3422989 1.3422989 1.4456520 1.4456520 1.4618197 1.4618197 1.5428451 1.5428451 1.5733427 1.5733427 1.6419853 1.6419853 1.7030867 1.7030867 1.7257752 1.7257752 1.7793323 1.7793323 1.8758186 1.8758186 1.9783974 1.9783974 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.17778 1918 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141300 -6.5141300 -6.5141006 -6.5141006 -6.5119872 -6.5119872 -6.5116630 -6.5116630 -6.5045603 -6.5045603 -6.5045187 -6.5045187 -5.7618967 -5.7618967 -3.3040364 -3.3040364 -3.2771989 -3.2771989 -3.2564808 -3.2564808 -1.5142187 -1.5142187 -1.5093373 -1.5093373 -1.5077570 -1.5077570 -1.5058714 -1.5058714 -1.5030814 -1.5030814 -1.5024997 -1.5024997 -1.5022659 -1.5022659 -1.5017962 -1.5017962 -1.4988058 -1.4988058 -1.4968419 -1.4968419 -0.2134889 -0.2134889 -0.0698579 -0.0698579 0.2888202 0.2888202 0.4125663 0.4125663 0.4248340 0.4248340 0.4901474 0.4901474 0.5158875 0.5158875 0.5187147 0.5187147 0.5439347 0.5439347 0.6887448 0.6887448 0.7213133 0.7213133 0.8017546 0.8017546 0.8962565 0.8962565 1.0583109 1.0583109 1.1850041 1.1850041 1.2954663 1.2954663 1.3346865 1.3346865 1.4558481 1.4558481 1.4760036 1.4760036 1.5521682 1.5521682 1.5971184 1.5971184 1.6406843 1.6406843 1.7007754 1.7007754 1.7133477 1.7133477 1.7725621 1.7725621 1.9153202 1.9153202 1.9973941 1.9973941 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= 0.25000 0.50000 0.20000 1919 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141384 -6.5141384 -6.5141102 -6.5141102 -6.5119863 -6.5119863 -6.5116627 -6.5116627 -6.5045589 -6.5045589 -6.5045176 -6.5045176 -5.7618922 -5.7618922 -3.3041151 -3.3041151 -3.2771916 -3.2771916 -3.2564743 -3.2564743 -1.5138393 -1.5138393 -1.5095288 -1.5095288 -1.5072202 -1.5072202 -1.5060169 -1.5060169 -1.5031778 -1.5031778 -1.5026184 -1.5026184 -1.5022669 -1.5022669 -1.5017105 -1.5017105 -1.4987819 -1.4987819 -1.4968353 -1.4968353 -0.2050359 -0.2050359 -0.0622619 -0.0622619 0.2944616 0.2944616 0.4072899 0.4072899 0.4281881 0.4281881 0.4838121 0.4838121 0.5083321 0.5083321 0.5204173 0.5204173 0.5435342 0.5435342 0.6764124 0.6764124 0.7193030 0.7193030 0.7795554 0.7795554 0.9001153 0.9001153 1.0581318 1.0581318 1.1607023 1.1607023 1.2648744 1.2648744 1.3150260 1.3150260 1.4573065 1.4573065 1.5091579 1.5091579 1.5604616 1.5604616 1.6049758 1.6049758 1.6439878 1.6439878 1.6931138 1.6931138 1.7176918 1.7176918 1.7733471 1.7733471 1.9571417 1.9571417 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.22222 1920 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141510 -6.5141269 -6.5141269 -6.5119873 -6.5119873 -6.5116625 -6.5116625 -6.5045567 -6.5045567 -6.5045175 -6.5045175 -5.7618877 -5.7618877 -3.3041984 -3.3041984 -3.2771841 -3.2771841 -3.2564677 -3.2564677 -1.5134755 -1.5134755 -1.5098102 -1.5098102 -1.5067630 -1.5067630 -1.5061440 -1.5061440 -1.5033388 -1.5033388 -1.5027890 -1.5027890 -1.5022280 -1.5022280 -1.5015880 -1.5015880 -1.4987269 -1.4987269 -1.4968532 -1.4968532 -0.1956680 -0.1956680 -0.0539149 -0.0539149 0.3000013 0.3000013 0.3989017 0.3989017 0.4332137 0.4332137 0.4751756 0.4751756 0.5007880 0.5007880 0.5207953 0.5207953 0.5437191 0.5437191 0.6679017 0.6679017 0.7139981 0.7139981 0.7646201 0.7646201 0.9036096 0.9036096 1.0548720 1.0548720 1.1413795 1.1413795 1.2349407 1.2349407 1.2903624 1.2903624 1.4580830 1.4580830 1.5362815 1.5362815 1.5726206 1.5726206 1.5966928 1.5966928 1.6493347 1.6493347 1.6855442 1.6855442 1.7398105 1.7398105 1.7836396 1.7836396 1.9963872 1.9963872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.24444 1921 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141588 -6.5141588 -6.5141388 -6.5141388 -6.5119885 -6.5119885 -6.5116623 -6.5116623 -6.5045567 -6.5045567 -6.5045173 -6.5045173 -5.7618830 -5.7618830 -3.3042830 -3.3042830 -3.2771756 -3.2771756 -3.2564606 -3.2564606 -1.5130405 -1.5130405 -1.5100568 -1.5100568 -1.5066113 -1.5066113 -1.5058455 -1.5058455 -1.5035262 -1.5035262 -1.5029891 -1.5029891 -1.5021786 -1.5021786 -1.5013976 -1.5013976 -1.4987178 -1.4987178 -1.4968672 -1.4968672 -0.1854233 -0.1854233 -0.0448868 -0.0448868 0.3048343 0.3048343 0.3882423 0.3882423 0.4385952 0.4385952 0.4648112 0.4648112 0.4948525 0.4948525 0.5185560 0.5185560 0.5448962 0.5448962 0.6628196 0.6628196 0.7044413 0.7044413 0.7584848 0.7584848 0.9059429 0.9059429 1.0474683 1.0474683 1.1286380 1.1286380 1.2063982 1.2063982 1.2643951 1.2643951 1.4562139 1.4562139 1.5446577 1.5446577 1.5762707 1.5762707 1.5980158 1.5980158 1.6585875 1.6585875 1.6887827 1.6887827 1.7581034 1.7581034 1.8108258 1.8108258 1.9957348 1.9957348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.26667 1922 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141666 -6.5141666 -6.5141482 -6.5141482 -6.5119875 -6.5119875 -6.5116611 -6.5116611 -6.5045539 -6.5045539 -6.5045152 -6.5045152 -5.7618782 -5.7618782 -3.3043678 -3.3043678 -3.2771677 -3.2771677 -3.2564534 -3.2564534 -1.5126792 -1.5126792 -1.5102497 -1.5102497 -1.5067391 -1.5067391 -1.5052919 -1.5052919 -1.5036906 -1.5036906 -1.5031581 -1.5031581 -1.5021027 -1.5021027 -1.5011621 -1.5011621 -1.4986934 -1.4986934 -1.4968433 -1.4968433 -0.1743537 -0.1743537 -0.0352757 -0.0352757 0.3078115 0.3078115 0.3761152 0.3761152 0.4433148 0.4433148 0.4548467 0.4548467 0.4902658 0.4902658 0.5137246 0.5137246 0.5469859 0.5469859 0.6602226 0.6602226 0.6938434 0.6938434 0.7585616 0.7585616 0.9061281 0.9061281 1.0369725 1.0369725 1.1214617 1.1214617 1.1802932 1.1802932 1.2390184 1.2390184 1.4493308 1.4493308 1.5393163 1.5393163 1.5670569 1.5670569 1.6063764 1.6063764 1.6757103 1.6757103 1.7083713 1.7083713 1.7687006 1.7687006 1.8516084 1.8516084 1.9817830 1.9817830 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.28889 1923 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141734 -6.5141734 -6.5141554 -6.5141554 -6.5119864 -6.5119864 -6.5116604 -6.5116604 -6.5045533 -6.5045533 -6.5045127 -6.5045127 -5.7618734 -5.7618734 -3.3044508 -3.3044508 -3.2771599 -3.2771599 -3.2564465 -3.2564465 -1.5123140 -1.5123140 -1.5104369 -1.5104369 -1.5068971 -1.5068971 -1.5047065 -1.5047065 -1.5038524 -1.5038524 -1.5033067 -1.5033067 -1.5020501 -1.5020501 -1.5009048 -1.5009048 -1.4986680 -1.4986680 -1.4968382 -1.4968382 -0.1625273 -0.1625273 -0.0252107 -0.0252107 0.3068432 0.3068432 0.3645764 0.3645764 0.4418030 0.4418030 0.4514986 0.4514986 0.4865794 0.4865794 0.5072924 0.5072924 0.5495329 0.5495329 0.6590504 0.6590504 0.6855654 0.6855654 0.7618903 0.7618903 0.9031195 0.9031195 1.0262531 1.0262531 1.1153255 1.1153255 1.1590348 1.1590348 1.2156738 1.2156738 1.4363396 1.4363396 1.5247220 1.5247220 1.5624810 1.5624810 1.6140710 1.6140710 1.6860287 1.6860287 1.7472194 1.7472194 1.7774270 1.7774270 1.8966801 1.8966801 1.9658056 1.9658056 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= 0.25000 0.50000 0.31111 1924 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141786 -6.5141786 -6.5141584 -6.5141584 -6.5119840 -6.5119840 -6.5116589 -6.5116589 -6.5045520 -6.5045520 -6.5045090 -6.5045090 -5.7618688 -5.7618688 -3.3045310 -3.3045310 -3.2771520 -3.2771520 -3.2564396 -3.2564396 -1.5119848 -1.5119848 -1.5105850 -1.5105850 -1.5070344 -1.5070344 -1.5042344 -1.5042344 -1.5039121 -1.5039121 -1.5033664 -1.5033664 -1.5019824 -1.5019824 -1.5006266 -1.5006266 -1.4986309 -1.4986309 -1.4968235 -1.4968235 -0.1500370 -0.1500370 -0.0148684 -0.0148684 0.2995096 0.2995096 0.3562518 0.3562518 0.4342629 0.4342629 0.4542466 0.4542466 0.4838094 0.4838094 0.5007251 0.5007251 0.5521288 0.5521288 0.6583292 0.6583292 0.6810807 0.6810807 0.7669811 0.7669811 0.8963627 0.8963627 1.0174804 1.0174804 1.1037818 1.1037818 1.1464983 1.1464983 1.1961547 1.1961547 1.4182731 1.4182731 1.5045789 1.5045789 1.5646539 1.5646539 1.6235407 1.6235407 1.6932470 1.6932470 1.7806830 1.7806830 1.7977914 1.7977914 1.9363991 1.9363991 1.9553796 1.9553796 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= 0.25000 0.50000 0.33333 1925 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141883 -6.5141883 -6.5141695 -6.5141695 -6.5119831 -6.5119831 -6.5116582 -6.5116582 -6.5045537 -6.5045537 -6.5045053 -6.5045053 -5.7618645 -5.7618645 -3.3046075 -3.3046075 -3.2771447 -3.2771447 -3.2564335 -3.2564335 -1.5117183 -1.5117183 -1.5107364 -1.5107364 -1.5071978 -1.5071978 -1.5042894 -1.5042894 -1.5038784 -1.5038784 -1.5031929 -1.5031929 -1.5019930 -1.5019930 -1.5003483 -1.5003483 -1.4986196 -1.4986196 -1.4967818 -1.4967818 -0.1370114 -0.1370114 -0.0044928 -0.0044928 0.2860295 0.2860295 0.3509769 0.3509769 0.4274640 0.4274640 0.4558006 0.4558006 0.4823447 0.4823447 0.4954476 0.4954476 0.5545160 0.5545160 0.6575896 0.6575896 0.6803271 0.6803271 0.7730665 0.7730665 0.8863706 0.8863706 1.0107634 1.0107634 1.0862057 1.0862057 1.1406765 1.1406765 1.1831968 1.1831968 1.3971430 1.3971430 1.4824650 1.4824650 1.5714510 1.5714510 1.6344664 1.6344664 1.6993309 1.6993309 1.7896059 1.7896059 1.8419058 1.8419058 1.9331639 1.9331639 1.9833423 1.9833423 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)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.35556 1926 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141996 -6.5141756 -6.5141756 -6.5119843 -6.5119843 -6.5116590 -6.5116590 -6.5045545 -6.5045545 -6.5045047 -6.5045047 -5.7618604 -5.7618604 -3.3046776 -3.3046776 -3.2771382 -3.2771382 -3.2564279 -3.2564279 -1.5115715 -1.5115715 -1.5108366 -1.5108366 -1.5073297 -1.5073297 -1.5044520 -1.5044520 -1.5040265 -1.5040265 -1.5027355 -1.5027355 -1.5019761 -1.5019761 -1.5001084 -1.5001084 -1.4985962 -1.4985962 -1.4967934 -1.4967934 -0.1236287 -0.1236287 0.0055912 0.0055912 0.2693687 0.2693687 0.3457047 0.3457047 0.4226416 0.4226416 0.4554643 0.4554643 0.4820112 0.4820112 0.4924997 0.4924997 0.5565457 0.5565457 0.6570710 0.6570710 0.6822913 0.6822913 0.7794920 0.7794920 0.8747113 0.8747113 1.0045918 1.0045918 1.0670925 1.0670925 1.1356476 1.1356476 1.1789883 1.1789883 1.3746528 1.3746528 1.4602131 1.4602131 1.5811250 1.5811250 1.6463476 1.6463476 1.7043136 1.7043136 1.7962373 1.7962373 1.8760125 1.8760125 1.9335911 1.9335911 1.9871400 1.9871400 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 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)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.37778 1927 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142043 -6.5142043 -6.5141822 -6.5141822 -6.5119861 -6.5119861 -6.5116591 -6.5116591 -6.5045553 -6.5045553 -6.5045028 -6.5045028 -5.7618569 -5.7618569 -3.3047405 -3.3047405 -3.2771326 -3.2771326 -3.2564227 -3.2564227 -1.5115191 -1.5115191 -1.5108307 -1.5108307 -1.5074666 -1.5074666 -1.5045897 -1.5045897 -1.5041530 -1.5041530 -1.5023348 -1.5023348 -1.5019233 -1.5019233 -1.4998427 -1.4998427 -1.4985747 -1.4985747 -1.4967980 -1.4967980 -0.1101437 -0.1101437 0.0149561 0.0149561 0.2522440 0.2522440 0.3381840 0.3381840 0.4203025 0.4203025 0.4542836 0.4542836 0.4814467 0.4814467 0.4924513 0.4924513 0.5581388 0.5581388 0.6570043 0.6570043 0.6858792 0.6858792 0.7853604 0.7853604 0.8635088 0.8635088 0.9972133 0.9972133 1.0488181 1.0488181 1.1315507 1.1315507 1.1817601 1.1817601 1.3519828 1.3519828 1.4388160 1.4388160 1.5926300 1.5926300 1.6586605 1.6586605 1.7078750 1.7078750 1.8016705 1.8016705 1.8814216 1.8814216 1.9589443 1.9589443 1.9751259 1.9751259 1.9917606 1.9917606 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)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.40000 1928 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142119 -6.5142119 -6.5141879 -6.5141879 -6.5119855 -6.5119855 -6.5116588 -6.5116588 -6.5045543 -6.5045543 -6.5045016 -6.5045016 -5.7618538 -5.7618538 -3.3047951 -3.3047951 -3.2771277 -3.2771277 -3.2564179 -3.2564179 -1.5115640 -1.5115640 -1.5107446 -1.5107446 -1.5075898 -1.5075898 -1.5046860 -1.5046860 -1.5042592 -1.5042592 -1.5020844 -1.5020844 -1.5017709 -1.5017709 -1.4996390 -1.4996390 -1.4985526 -1.4985526 -1.4967915 -1.4967915 -0.0969242 -0.0969242 0.0230815 0.0230815 0.2364459 0.2364459 0.3283121 0.3283121 0.4200391 0.4200391 0.4534208 0.4534208 0.4802749 0.4802749 0.4943997 0.4943997 0.5592699 0.5592699 0.6573536 0.6573536 0.6903694 0.6903694 0.7892405 0.7892405 0.8551549 0.8551549 0.9878937 0.9878937 1.0322023 1.0322023 1.1308025 1.1308025 1.1881146 1.1881146 1.3299954 1.3299954 1.4189785 1.4189785 1.6052987 1.6052987 1.6706552 1.6706552 1.7097603 1.7097603 1.8054125 1.8054125 1.8751450 1.8751450 1.9538394 1.9538394 1.9742335 1.9742335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.42222 1929 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142183 -6.5142183 -6.5141930 -6.5141930 -6.5119831 -6.5119831 -6.5116587 -6.5116587 -6.5045522 -6.5045522 -6.5044998 -6.5044998 -5.7618513 -5.7618513 -3.3048402 -3.3048402 -3.2771233 -3.2771233 -3.2564140 -3.2564140 -1.5116124 -1.5116124 -1.5106475 -1.5106475 -1.5077009 -1.5077009 -1.5047611 -1.5047611 -1.5043468 -1.5043468 -1.5019882 -1.5019882 -1.5015135 -1.5015135 -1.4994625 -1.4994625 -1.4985374 -1.4985374 -1.4967501 -1.4967501 -0.0845044 -0.0845044 0.0294355 0.0294355 0.2232010 0.2232010 0.3173766 0.3173766 0.4208316 0.4208316 0.4533740 0.4533740 0.4790640 0.4790640 0.4968871 0.4968871 0.5599680 0.5599680 0.6579381 0.6579381 0.6952348 0.6952348 0.7896215 0.7896215 0.8517229 0.8517229 0.9772348 0.9772348 1.0177306 1.0177306 1.1337424 1.1337424 1.1958962 1.1958962 1.3094885 1.3094885 1.4013692 1.4013692 1.6186374 1.6186374 1.6807578 1.6807578 1.7104817 1.7104817 1.8066745 1.8066745 1.8694072 1.8694072 1.9398364 1.9398364 1.9664122 1.9664122 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= 0.25000 0.50000 0.44444 1930 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142249 -6.5142249 -6.5141989 -6.5141989 -6.5119838 -6.5119838 -6.5116588 -6.5116588 -6.5045538 -6.5045538 -6.5044990 -6.5044990 -5.7618494 -5.7618494 -3.3048754 -3.3048754 -3.2771202 -3.2771202 -3.2564113 -3.2564113 -1.5116930 -1.5116930 -1.5105684 -1.5105684 -1.5077710 -1.5077710 -1.5048771 -1.5048771 -1.5044370 -1.5044370 -1.5020050 -1.5020050 -1.5012921 -1.5012921 -1.4993216 -1.4993216 -1.4985343 -1.4985343 -1.4967504 -1.4967504 -0.0736483 -0.0736483 0.0336684 0.0336684 0.2132966 0.2132966 0.3070634 0.3070634 0.4217921 0.4217921 0.4540448 0.4540448 0.4781006 0.4781006 0.4991160 0.4991160 0.5603129 0.5603129 0.6585645 0.6585645 0.6999422 0.6999422 0.7866645 0.7866645 0.8531948 0.8531948 0.9665765 0.9665765 1.0060056 1.0060056 1.1390409 1.1390409 1.2037727 1.2037727 1.2914077 1.2914077 1.3867710 1.3867710 1.6321646 1.6321646 1.6854151 1.6854151 1.7126970 1.7126970 1.8050636 1.8050636 1.8670400 1.8670400 1.9263600 1.9263600 1.9628938 1.9628938 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) : 0.1 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 15 700 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)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.46667 1931 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142035 -6.5142035 -6.5119854 -6.5119854 -6.5116584 -6.5116584 -6.5045551 -6.5045551 -6.5045001 -6.5045001 -5.7618481 -5.7618481 -3.3048997 -3.3048997 -3.2771181 -3.2771181 -3.2564098 -3.2564098 -1.5117469 -1.5117469 -1.5105130 -1.5105130 -1.5077998 -1.5077998 -1.5049422 -1.5049422 -1.5045353 -1.5045353 -1.5020038 -1.5020038 -1.5011406 -1.5011406 -1.4992510 -1.4992510 -1.4985259 -1.4985259 -1.4967677 -1.4967677 -0.0653775 -0.0653775 0.0358828 0.0358828 0.2069919 0.2069919 0.2989948 0.2989948 0.4224916 0.4224916 0.4549611 0.4549611 0.4774628 0.4774628 0.5007314 0.5007314 0.5604284 0.5604284 0.6590700 0.6590700 0.7038252 0.7038252 0.7826178 0.7826178 0.8570257 0.8570257 0.9576183 0.9576183 0.9977263 0.9977263 1.1446424 1.1446424 1.2105632 1.2105632 1.2771452 1.2771452 1.3761418 1.3761418 1.6452292 1.6452292 1.6824461 1.6824461 1.7178971 1.7178971 1.8014857 1.8014857 1.8680977 1.8680977 1.9147865 1.9147865 1.9638591 1.9638591 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25000 0.50000 0.48889 1932 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142269 -6.5142269 -6.5142024 -6.5142024 -6.5119847 -6.5119847 -6.5116599 -6.5116599 -6.5045560 -6.5045560 -6.5044993 -6.5044993 -5.7618474 -5.7618474 -3.3049109 -3.3049109 -3.2771173 -3.2771173 -3.2564087 -3.2564087 -1.5117665 -1.5117665 -1.5104930 -1.5104930 -1.5078139 -1.5078139 -1.5049518 -1.5049518 -1.5045229 -1.5045229 -1.5019700 -1.5019700 -1.5010577 -1.5010577 -1.4992410 -1.4992410 -1.4985133 -1.4985133 -1.4967671 -1.4967671 -0.0608300 -0.0608300 0.0366771 0.0366771 0.2040292 0.2040292 0.2945429 0.2945429 0.4228336 0.4228336 0.4555931 0.4555931 0.4771576 0.4771576 0.5015707 0.5015707 0.5604468 0.5604468 0.6593496 0.6593496 0.7060783 0.7060783 0.7798948 0.7798948 0.8600417 0.8600417 0.9523278 0.9523278 0.9934499 0.9934499 1.1482834 1.1482834 1.2147700 1.2147700 1.2688572 1.2688572 1.3704863 1.3704863 1.6559478 1.6559478 1.6758371 1.6758371 1.7223004 1.7223004 1.7984522 1.7984522 1.8704097 1.8704097 1.9073679 1.9073679 1.9668312 1.9668312 1.9950143 1.9950143 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= 0.29167 0.00000 0.00000 1933 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5140832 -6.5140610 -6.5140568 -6.5119930 -6.5119869 -6.5116765 -6.5116655 -6.5045828 -6.5045805 -6.5045418 -6.5044742 -5.7619179 -5.7619140 -3.3037002 -3.3036920 -3.2772318 -3.2772298 -3.2565112 -3.2565099 -1.5163679 -1.5159341 -1.5102806 -1.5100524 -1.5087711 -1.5079286 -1.5055092 -1.5050086 -1.5036953 -1.5034162 -1.5025727 -1.5020446 -1.5019811 -1.5019490 -1.5012472 -1.5010049 -1.4994333 -1.4989955 -1.4968893 -1.4964680 -0.2969935 -0.1795754 -0.0929435 -0.0832883 0.1939099 0.2274364 0.2906626 0.4622868 0.4637364 0.4974802 0.4993675 0.4996531 0.5081171 0.5127219 0.5327589 0.5338212 0.5548863 0.5697261 0.7300042 0.7919188 0.7929509 0.8693083 0.9134096 0.9513793 0.9781651 1.0151918 1.0420283 1.0430401 1.1378177 1.1620161 1.1906734 1.2211287 1.2961327 1.3933322 1.3954355 1.4142022 1.4474511 1.4756218 1.4760942 1.4821750 1.5211406 1.5661563 1.6433658 1.7337367 1.7439922 1.7458901 1.7627180 1.7791807 1.8267846 1.8355413 1.8768429 1.8971543 1.9176558 1.9878670 1.9879428 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)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.02222 1934 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140884 -6.5140635 -6.5140578 -6.5119937 -6.5119870 -6.5116781 -6.5116671 -6.5045830 -6.5045804 -6.5045469 -6.5044754 -5.7619175 -5.7619137 -3.3037061 -3.3036980 -3.2772319 -3.2772293 -3.2565109 -3.2565097 -1.5163194 -1.5159243 -1.5102576 -1.5100340 -1.5088046 -1.5079701 -1.5055568 -1.5050188 -1.5036911 -1.5034157 -1.5025842 -1.5020809 -1.5020196 -1.5019481 -1.5012578 -1.5010846 -1.4994386 -1.4990079 -1.4969300 -1.4964842 -0.2964692 -0.1791101 -0.0924839 -0.0828064 0.1944259 0.2279014 0.2910276 0.4621778 0.4637640 0.4956087 0.4996789 0.5008290 0.5079120 0.5123914 0.5328295 0.5337474 0.5546673 0.5704543 0.7298146 0.7884755 0.7921634 0.8694075 0.9128760 0.9437695 0.9736146 1.0084842 1.0436781 1.0445332 1.1436434 1.1634297 1.1912181 1.2277347 1.3005626 1.3643707 1.4118872 1.4204070 1.4273827 1.4711254 1.4760235 1.5046197 1.5240042 1.5804478 1.6438196 1.7171030 1.7191067 1.7485852 1.7773907 1.7925820 1.8263773 1.8358849 1.8731834 1.9013638 1.9154964 1.9809975 1.9900186 1.9914504 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= 0.29167 0.00000 0.04444 1935 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140937 -6.5140689 -6.5140619 -6.5119941 -6.5119889 -6.5116798 -6.5116706 -6.5045851 -6.5045818 -6.5045486 -6.5044774 -5.7619166 -5.7619129 -3.3037238 -3.3037177 -3.2772302 -3.2772284 -3.2565096 -3.2565088 -1.5162134 -1.5158518 -1.5101549 -1.5099139 -1.5089061 -1.5080365 -1.5056820 -1.5050809 -1.5036569 -1.5034354 -1.5025972 -1.5021322 -1.5020459 -1.5019356 -1.5013224 -1.5011335 -1.4994651 -1.4990243 -1.4969374 -1.4964998 -0.2948969 -0.1777154 -0.0911057 -0.0813627 0.1959725 0.2292918 0.2921182 0.4618629 0.4638127 0.4927361 0.4996925 0.5025210 0.5072852 0.5115086 0.5330301 0.5334889 0.5540009 0.5725010 0.7289864 0.7765374 0.7928665 0.8695514 0.9105236 0.9244389 0.9617562 0.9905998 1.0454542 1.0496970 1.1553713 1.1718191 1.1926179 1.2460856 1.3092352 1.3309957 1.4037205 1.4054164 1.4337121 1.4700845 1.4764497 1.5387046 1.5397361 1.6073943 1.6448436 1.6874836 1.6951940 1.7399380 1.7775231 1.8247153 1.8265984 1.8371791 1.8624555 1.9084765 1.9139923 1.9613475 1.9647354 1.9997825 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)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.06667 1936 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140911 -6.5140703 -6.5140679 -6.5119965 -6.5119893 -6.5116792 -6.5116706 -6.5045845 -6.5045824 -6.5045472 -6.5044786 -5.7619148 -5.7619114 -3.3037515 -3.3037477 -3.2772275 -3.2772259 -3.2565071 -3.2565067 -1.5160503 -1.5155863 -1.5099329 -1.5097079 -1.5089980 -1.5081717 -1.5057150 -1.5051288 -1.5036231 -1.5033476 -1.5025783 -1.5021369 -1.5021159 -1.5018976 -1.5013919 -1.5012253 -1.4994581 -1.4990109 -1.4969410 -1.4965373 -0.2922784 -0.1753959 -0.0888125 -0.0789625 0.1985449 0.2315959 0.2939173 0.4613681 0.4637533 0.4896681 0.4995055 0.5037044 0.5062392 0.5103358 0.5329009 0.5333073 0.5528796 0.5754976 0.7261715 0.7612889 0.7938975 0.8693781 0.8956423 0.9078124 0.9467097 0.9657368 1.0482124 1.0547778 1.1613028 1.1945813 1.1956875 1.2709113 1.2991186 1.3082601 1.3783362 1.3976411 1.4541265 1.4773565 1.4774149 1.5651169 1.5702096 1.6267011 1.6424320 1.6727962 1.6780932 1.7199022 1.7770116 1.8200635 1.8364888 1.8442178 1.8577855 1.9047603 1.9258381 1.9331353 1.9492066 1.9914925 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)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.08889 1937 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141159 -6.5140957 -6.5140750 -6.5140731 -6.5119957 -6.5119887 -6.5116790 -6.5116706 -6.5045833 -6.5045820 -6.5045455 -6.5044788 -5.7619125 -5.7619092 -3.3037912 -3.3037876 -3.2772238 -3.2772222 -3.2565037 -3.2565034 -1.5158252 -1.5153780 -1.5096471 -1.5094462 -1.5090670 -1.5082672 -1.5058016 -1.5052181 -1.5035599 -1.5032732 -1.5025510 -1.5022346 -1.5021931 -1.5018669 -1.5014859 -1.5013178 -1.4994399 -1.4989895 -1.4969397 -1.4965357 -0.2886172 -0.1721602 -0.0856105 -0.0756155 0.2021347 0.2347902 0.2963959 0.4607270 0.4633507 0.4867443 0.4988008 0.5040094 0.5045957 0.5093725 0.5317326 0.5335829 0.5513931 0.5789183 0.7176412 0.7495301 0.7949263 0.8669631 0.8682522 0.8951851 0.9346445 0.9376394 1.0518807 1.0590550 1.1651795 1.1968854 1.2273688 1.2602149 1.2919799 1.3072000 1.3465573 1.4122398 1.4718221 1.4801519 1.4929134 1.5817930 1.5871561 1.6311128 1.6434574 1.6635954 1.6942930 1.6986271 1.7768063 1.8053102 1.8297665 1.8354106 1.8709661 1.8968641 1.9067182 1.9338766 1.9500495 1.9670228 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 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)) : 0.180 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= 0.29167 0.00000 0.11111 1938 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5141063 -6.5140777 -6.5140740 -6.5119918 -6.5119843 -6.5116779 -6.5116697 -6.5045808 -6.5045805 -6.5045435 -6.5044788 -5.7619097 -5.7619064 -3.3038407 -3.3038362 -3.2772189 -3.2772174 -3.2564994 -3.2564989 -1.5155286 -1.5151005 -1.5093571 -1.5092417 -1.5089366 -1.5083516 -1.5058667 -1.5053015 -1.5034651 -1.5031475 -1.5025215 -1.5023431 -1.5022632 -1.5018241 -1.5015719 -1.5014043 -1.4994117 -1.4989470 -1.4969288 -1.4964951 -0.2839180 -0.1680206 -0.0815089 -0.0713360 0.2067306 0.2388417 0.2995123 0.4599683 0.4622683 0.4843757 0.4973324 0.5016251 0.5030248 0.5091008 0.5297800 0.5337539 0.5498574 0.5821369 0.7022300 0.7451465 0.7951501 0.8373754 0.8644405 0.8756742 0.9100491 0.9284319 1.0564087 1.0626218 1.1692433 1.1989597 1.2294302 1.2479935 1.2848018 1.3081316 1.3437077 1.4299524 1.4821562 1.4889591 1.5145429 1.5771138 1.5803821 1.6467644 1.6567519 1.6644513 1.6773487 1.7232181 1.7788801 1.7838176 1.8222618 1.8281459 1.8691176 1.8843283 1.8848564 1.9349095 1.9419076 1.9692864 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)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.13333 1939 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141188 -6.5140920 -6.5140852 -6.5119947 -6.5119866 -6.5116775 -6.5116699 -6.5045822 -6.5045806 -6.5045414 -6.5044795 -5.7619064 -5.7619032 -3.3039006 -3.3038952 -3.2772136 -3.2772120 -3.2564946 -3.2564942 -1.5152061 -1.5148252 -1.5094916 -1.5089283 -1.5086485 -1.5085486 -1.5060129 -1.5054382 -1.5033937 -1.5030718 -1.5025584 -1.5024935 -1.5023120 -1.5018113 -1.5017137 -1.5015963 -1.4993818 -1.4989273 -1.4969735 -1.4965051 -0.2781877 -0.1629947 -0.0765221 -0.0661461 0.2123150 0.2437009 0.3032075 0.4590968 0.4601999 0.4828745 0.4944661 0.4962001 0.5009915 0.5092286 0.5273530 0.5336684 0.5487335 0.5844078 0.6854640 0.7447763 0.7924339 0.8091528 0.8526444 0.8550403 0.8894595 0.9250959 1.0617226 1.0656055 1.1737452 1.1959868 1.2037411 1.2305143 1.2780174 1.3184752 1.3698373 1.4351121 1.4935948 1.5070046 1.5207263 1.5665117 1.5862563 1.6404489 1.6510032 1.6829546 1.6872933 1.7384740 1.7716376 1.7854258 1.8135163 1.8167734 1.8688769 1.8699186 1.8726002 1.9136592 1.9390890 1.9865748 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)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.15556 1940 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141248 -6.5141211 -6.5140952 -6.5140909 -6.5119890 -6.5119877 -6.5116730 -6.5116696 -6.5045784 -6.5045772 -6.5045371 -6.5044799 -5.7619025 -5.7618994 -3.3039670 -3.3039610 -3.2772070 -3.2772069 -3.2564889 -3.2564873 -1.5147873 -1.5144891 -1.5096357 -1.5088088 -1.5082830 -1.5082023 -1.5061420 -1.5054727 -1.5032744 -1.5030067 -1.5026063 -1.5025944 -1.5021943 -1.5018578 -1.5017381 -1.5016421 -1.4993262 -1.4988739 -1.4969866 -1.4964914 -0.2714352 -0.1571060 -0.0706667 -0.0600732 0.2188692 0.2493034 0.3074054 0.4571141 0.4580268 0.4822569 0.4842475 0.4925072 0.4983437 0.5092683 0.5253480 0.5331357 0.5482839 0.5848582 0.6711721 0.7460666 0.7818488 0.7846064 0.8296753 0.8406885 0.8797880 0.9222470 1.0677182 1.0679813 1.1716718 1.1783013 1.1969439 1.2076728 1.2532554 1.3616084 1.3849040 1.4275536 1.5069699 1.5164947 1.5203118 1.5652787 1.6082891 1.6237671 1.6594827 1.6680602 1.7059727 1.7444648 1.7656434 1.7889814 1.8059129 1.8222912 1.8578168 1.8701894 1.8778073 1.8914032 1.9420685 1.9939625 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)) : 0.070 5005.752 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= 0.29167 0.00000 0.17778 1941 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141311 -6.5141225 -6.5141043 -6.5141039 -6.5119872 -6.5119871 -6.5116684 -6.5116666 -6.5045760 -6.5045735 -6.5045327 -6.5044801 -5.7618982 -5.7618954 -3.3040392 -3.3040350 -3.2772002 -3.2771998 -3.2564822 -3.2564813 -1.5143576 -1.5141015 -1.5098149 -1.5089958 -1.5077693 -1.5076927 -1.5062861 -1.5055993 -1.5031897 -1.5030223 -1.5027440 -1.5025739 -1.5020567 -1.5019676 -1.5018015 -1.5016247 -1.4992914 -1.4988335 -1.4969882 -1.4964775 -0.2636724 -0.1503864 -0.0639684 -0.0531560 0.2263658 0.2555586 0.3120071 0.4531931 0.4559618 0.4686503 0.4821438 0.4889456 0.4951598 0.5089557 0.5240860 0.5318980 0.5484828 0.5825745 0.6606171 0.7482868 0.7617410 0.7652225 0.8027073 0.8359295 0.8742754 0.9187086 1.0694790 1.0741919 1.1483211 1.1780629 1.1812211 1.1921355 1.2417162 1.3839306 1.3983155 1.4202036 1.5050217 1.5069033 1.5461637 1.5706307 1.6178315 1.6265720 1.6453683 1.6783722 1.7122918 1.7337655 1.7485528 1.7850448 1.8257118 1.8258096 1.8655413 1.8755477 1.8758972 1.8907420 1.9466619 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)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.20000 1942 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141397 -6.5141288 -6.5141160 -6.5141132 -6.5119895 -6.5119872 -6.5116679 -6.5116675 -6.5045775 -6.5045721 -6.5045288 -6.5044848 -5.7618937 -5.7618911 -3.3041182 -3.3041136 -3.2771931 -3.2771930 -3.2564763 -3.2564748 -1.5139788 -1.5137340 -1.5100097 -1.5092024 -1.5072198 -1.5071418 -1.5064444 -1.5057323 -1.5031485 -1.5031259 -1.5028854 -1.5025452 -1.5021632 -1.5019865 -1.5019368 -1.5015383 -1.4992489 -1.4987679 -1.4969784 -1.4966170 -0.2549149 -0.1428782 -0.0564597 -0.0454478 0.2347735 0.2623356 0.3168853 0.4436889 0.4486864 0.4585625 0.4819003 0.4849126 0.4913589 0.5082065 0.5231268 0.5296543 0.5491635 0.5769649 0.6537283 0.7411065 0.7477650 0.7511833 0.7762497 0.8372406 0.8687373 0.9137947 1.0695033 1.0807921 1.1288523 1.1572105 1.1641886 1.1944227 1.2412768 1.3716545 1.3843845 1.4575883 1.4863592 1.5080868 1.5681365 1.5796701 1.6053375 1.6137755 1.6647674 1.6907636 1.7110900 1.7254108 1.7303017 1.7802559 1.8094111 1.8602692 1.8655245 1.8829579 1.8996214 1.9050289 1.9532669 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 95 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 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.22222 1943 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141503 -6.5141307 -6.5141225 -6.5141222 -6.5119881 -6.5119835 -6.5116668 -6.5116661 -6.5045769 -6.5045697 -6.5045224 -6.5044837 -5.7618890 -5.7618865 -3.3041990 -3.3041958 -3.2771855 -3.2771847 -3.2564692 -3.2564678 -1.5135044 -1.5133698 -1.5101874 -1.5094323 -1.5067032 -1.5065333 -1.5064224 -1.5058803 -1.5032858 -1.5031713 -1.5029692 -1.5025030 -1.5022694 -1.5021051 -1.5017241 -1.5014040 -1.4991733 -1.4987051 -1.4969645 -1.4966263 -0.2451824 -0.1346371 -0.0481839 -0.0370183 0.2440515 0.2694567 0.3218770 0.4204642 0.4437667 0.4560571 0.4806008 0.4806378 0.4866936 0.5071929 0.5219359 0.5261284 0.5501706 0.5682942 0.6498202 0.7192257 0.7374946 0.7519905 0.7546726 0.8412360 0.8618583 0.9072157 1.0669415 1.0869392 1.1130722 1.1333451 1.1515927 1.2006857 1.2452269 1.3548488 1.3597155 1.4582503 1.5072503 1.5120113 1.5674653 1.5741469 1.5862761 1.6260380 1.6838517 1.6863651 1.7011768 1.7096011 1.7435770 1.7915305 1.7949422 1.8582199 1.8795112 1.9007439 1.9272994 1.9345101 1.9664434 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 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)) : 0.010 1163.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.24444 1944 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141597 -6.5141408 -6.5141330 -6.5141236 -6.5119872 -6.5119826 -6.5116655 -6.5116642 -6.5045752 -6.5045686 -6.5045177 -6.5044832 -5.7618839 -5.7618818 -3.3042812 -3.3042797 -3.2771775 -3.2771763 -3.2564607 -3.2564606 -1.5131441 -1.5129838 -1.5103590 -1.5096498 -1.5068339 -1.5061298 -1.5058028 -1.5057357 -1.5034154 -1.5032953 -1.5029943 -1.5026338 -1.5023226 -1.5022089 -1.5015217 -1.5012325 -1.4991218 -1.4986523 -1.4969502 -1.4966323 -0.2345010 -0.1257407 -0.0391989 -0.0279653 0.2541478 0.2766613 0.3267681 0.3949320 0.4384618 0.4532973 0.4765007 0.4769563 0.4810265 0.5063867 0.5201706 0.5210860 0.5513757 0.5579198 0.6481183 0.6996904 0.7308284 0.7323273 0.7586585 0.8460944 0.8532439 0.8992966 1.0596956 1.0917441 1.0989295 1.1166597 1.1445101 1.2075341 1.2504375 1.3333460 1.3380761 1.4335279 1.5174095 1.5316939 1.5556964 1.5671726 1.5756692 1.6308822 1.6696238 1.6907354 1.6977382 1.7157436 1.7456092 1.8006455 1.8223161 1.8514516 1.8792803 1.9247927 1.9530368 1.9662644 1.9984522 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) : 0.1 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)) : 0.020 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= 0.29167 0.00000 0.26667 1945 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141755 -6.5141525 -6.5141412 -6.5141408 -6.5119863 -6.5119824 -6.5116664 -6.5116654 -6.5045786 -6.5045681 -6.5045135 -6.5044828 -5.7618791 -5.7618771 -3.3043668 -3.3043649 -3.2771698 -3.2771685 -3.2564539 -3.2564536 -1.5127797 -1.5126549 -1.5105518 -1.5098875 -1.5069974 -1.5063108 -1.5052219 -1.5051877 -1.5035658 -1.5035062 -1.5031232 -1.5028540 -1.5023172 -1.5022594 -1.5012861 -1.5010522 -1.4990725 -1.4986464 -1.4969543 -1.4966455 -0.2229046 -0.1162920 -0.0295848 -0.0184191 0.2649908 0.2835612 0.3312759 0.3688574 0.4327111 0.4487779 0.4694131 0.4734117 0.4744179 0.5062762 0.5144899 0.5176919 0.5478342 0.5526609 0.6479535 0.6838832 0.7133158 0.7305889 0.7629721 0.8430679 0.8500031 0.8915630 1.0452688 1.0882193 1.0945710 1.1084963 1.1436612 1.2142403 1.2552329 1.3068250 1.3244253 1.4087390 1.5040275 1.5226343 1.5446026 1.5670346 1.5966761 1.6100160 1.6575669 1.6833642 1.7058012 1.7153460 1.7645188 1.8266523 1.8485972 1.8531861 1.8745888 1.9521625 1.9620535 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 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)) : 0.180 2529.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.28889 1946 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141786 -6.5141612 -6.5141502 -6.5141491 -6.5119839 -6.5119815 -6.5116653 -6.5116644 -6.5045771 -6.5045670 -6.5045093 -6.5044808 -5.7618742 -5.7618724 -3.3044503 -3.3044478 -3.2771615 -3.2771607 -3.2564468 -3.2564462 -1.5124280 -1.5122610 -1.5106901 -1.5101350 -1.5071188 -1.5064818 -1.5046377 -1.5046218 -1.5036780 -1.5036503 -1.5032571 -1.5030572 -1.5023230 -1.5021931 -1.5010381 -1.5008012 -1.4990129 -1.4986127 -1.4969500 -1.4966148 -0.2104355 -0.1064328 -0.0194447 -0.0085585 0.2764758 0.2895914 0.3350015 0.3432959 0.4264823 0.4419879 0.4586186 0.4658718 0.4719009 0.5066715 0.5070928 0.5145823 0.5396412 0.5539363 0.6488176 0.6722004 0.6997111 0.7306612 0.7672136 0.8321172 0.8499204 0.8873629 1.0257792 1.0829598 1.0958260 1.1046310 1.1479727 1.2201458 1.2582042 1.2810903 1.3163917 1.3860435 1.4723507 1.5144028 1.5339002 1.5744492 1.5856761 1.5911106 1.6642364 1.6666623 1.7031610 1.7285701 1.8045284 1.8272107 1.8657241 1.8785022 1.8797633 1.9691937 1.9830157 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) : 0.1 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 15 700 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 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)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.31111 1947 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141898 -6.5141740 -6.5141605 -6.5141597 -6.5119826 -6.5119798 -6.5116648 -6.5116646 -6.5045762 -6.5045663 -6.5045050 -6.5044803 -5.7618696 -5.7618680 -3.3045315 -3.3045288 -3.2771540 -3.2771533 -3.2564400 -3.2564394 -1.5121146 -1.5119812 -1.5108262 -1.5103515 -1.5072962 -1.5066936 -1.5042610 -1.5041605 -1.5038218 -1.5036282 -1.5033778 -1.5032617 -1.5023050 -1.5021476 -1.5007782 -1.5005710 -1.4989543 -1.4985566 -1.4969416 -1.4966325 -0.1971528 -0.0963638 -0.0089219 0.0013766 0.2883835 0.2939539 0.3189769 0.3376367 0.4200039 0.4334776 0.4447034 0.4560274 0.4718067 0.4994705 0.5077581 0.5110415 0.5337494 0.5551130 0.6502893 0.6643045 0.6899427 0.7311212 0.7703734 0.8220412 0.8437811 0.8891561 1.0059108 1.0795984 1.0963009 1.1037877 1.1553633 1.2244018 1.2568916 1.2588668 1.3150367 1.3673217 1.4410618 1.4905013 1.5343503 1.5658133 1.5685597 1.5819135 1.6420976 1.6529630 1.7394941 1.7404587 1.8156944 1.8446957 1.8622784 1.8998674 1.9182450 1.9762980 1.9980245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2458.966 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.33333 1948 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142002 -6.5141968 -6.5141735 -6.5141677 -6.5119844 -6.5119832 -6.5116689 -6.5116675 -6.5045810 -6.5045667 -6.5045057 -6.5044806 -5.7618655 -5.7618638 -3.3046094 -3.3046055 -3.2771472 -3.2771465 -3.2564345 -3.2564335 -1.5118512 -1.5117524 -1.5109732 -1.5106391 -1.5074885 -1.5070208 -1.5042590 -1.5041239 -1.5038734 -1.5034642 -1.5032700 -1.5032289 -1.5023702 -1.5021450 -1.5005589 -1.5003471 -1.4989683 -1.4985326 -1.4969697 -1.4966504 -0.1831304 -0.0863649 0.0017923 0.0110724 0.2953522 0.2956911 0.3019670 0.3384611 0.4141475 0.4245133 0.4270213 0.4472559 0.4726798 0.4930188 0.5073290 0.5082524 0.5299230 0.5560974 0.6520291 0.6594448 0.6836747 0.7308376 0.7703684 0.8157094 0.8338900 0.8947136 0.9886189 1.0748266 1.0958626 1.1068214 1.1639831 1.2253143 1.2360016 1.2586643 1.3189812 1.3544294 1.4106517 1.4658085 1.5214420 1.5435096 1.5610115 1.5879389 1.6196975 1.6339717 1.7508148 1.7879593 1.8018008 1.8376990 1.9038048 1.9183106 1.9481965 1.9892642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.29167 0.00000 0.35556 1949 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142069 -6.5142021 -6.5141793 -6.5141719 -6.5119822 -6.5119805 -6.5116693 -6.5116673 -6.5045789 -6.5045685 -6.5045035 -6.5044814 -5.7618614 -5.7618599 -3.3046792 -3.3046759 -3.2771406 -3.2771401 -3.2564287 -3.2564281 -1.5116250 -1.5116188 -1.5109453 -1.5107454 -1.5076094 -1.5071755 -1.5043915 -1.5042474 -1.5039171 -1.5035804 -1.5027995 -1.5027634 -1.5023630 -1.5020977 -1.5002918 -1.5000756 -1.4989219 -1.4985452 -1.4969331 -1.4966703 -0.1684698 -0.0768373 0.0124389 0.0201474 0.2770583 0.2940666 0.3122824 0.3377448 0.4062606 0.4104492 0.4165852 0.4403997 0.4741310 0.4873602 0.5036574 0.5077230 0.5281146 0.5567729 0.6537091 0.6568131 0.6804472 0.7290874 0.7655051 0.8156685 0.8227229 0.9009289 0.9758906 1.0680579 1.0933458 1.1137742 1.1725109 1.2111789 1.2311839 1.2594593 1.3256819 1.3484202 1.3815667 1.4420957 1.5003769 1.5184511 1.5625120 1.5866369 1.6013740 1.6226812 1.7629276 1.7856753 1.8220198 1.8367757 1.9325341 1.9549092 1.9553726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.37778 1950 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142121 -6.5142109 -6.5141877 -6.5141792 -6.5119836 -6.5119834 -6.5116690 -6.5116677 -6.5045792 -6.5045698 -6.5045009 -6.5044820 -5.7618578 -5.7618565 -3.3047429 -3.3047395 -3.2771351 -3.2771347 -3.2564239 -3.2564231 -1.5116468 -1.5115094 -1.5108630 -1.5108494 -1.5077226 -1.5073431 -1.5045005 -1.5043863 -1.5040582 -1.5037556 -1.5024144 -1.5023567 -1.5023031 -1.5020222 -1.5000522 -1.4998368 -1.4988710 -1.4985484 -1.4969513 -1.4966949 -0.1533058 -0.0683465 0.0226732 0.0281958 0.2617127 0.2891773 0.3181287 0.3394322 0.3843217 0.4091828 0.4108529 0.4351302 0.4758171 0.4820524 0.5001585 0.5059264 0.5282277 0.5569928 0.6551069 0.6556685 0.6797109 0.7256307 0.7574891 0.8110938 0.8210427 0.9055683 0.9692715 1.0606946 1.0872817 1.1238294 1.1798233 1.1921172 1.2349672 1.2618392 1.3328164 1.3450798 1.3577581 1.4203072 1.4794185 1.4942366 1.5533476 1.5721279 1.5968597 1.6258696 1.7688651 1.7757952 1.8044977 1.8824487 1.9488360 1.9506623 1.9975722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.40000 1951 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142187 -6.5142147 -6.5141936 -6.5141923 -6.5119834 -6.5119829 -6.5116694 -6.5116654 -6.5045791 -6.5045700 -6.5044980 -6.5044833 -5.7618546 -5.7618534 -3.3047977 -3.3047943 -3.2771300 -3.2771295 -3.2564193 -3.2564189 -1.5117092 -1.5114843 -1.5107995 -1.5107490 -1.5077117 -1.5074926 -1.5046061 -1.5045020 -1.5041656 -1.5039898 -1.5023236 -1.5022335 -1.5019688 -1.5018210 -1.4997839 -1.4996405 -1.4988071 -1.4985444 -1.4969347 -1.4967386 -0.1378230 -0.0616554 0.0320533 0.0349119 0.2510746 0.2821989 0.3137051 0.3487636 0.3619458 0.4076475 0.4101531 0.4310386 0.4769294 0.4773950 0.4969800 0.5033187 0.5298089 0.5565781 0.6554490 0.6561458 0.6808653 0.7207468 0.7493752 0.7990765 0.8295955 0.9072905 0.9691778 1.0547162 1.0771398 1.1363301 1.1695364 1.1905569 1.2431203 1.2652266 1.3231523 1.3380243 1.3589634 1.4016851 1.4614793 1.4715202 1.5338091 1.5523740 1.6046857 1.6359204 1.7514462 1.7849820 1.7906317 1.9154404 1.9505044 1.9646654 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.00000 0.42222 1952 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142242 -6.5142209 -6.5141980 -6.5141971 -6.5119825 -6.5119809 -6.5116686 -6.5116650 -6.5045761 -6.5045704 -6.5044947 -6.5044818 -5.7618520 -5.7618509 -3.3048428 -3.3048396 -3.2771257 -3.2771250 -3.2564156 -3.2564145 -1.5117555 -1.5115536 -1.5107022 -1.5106414 -1.5077787 -1.5076121 -1.5046794 -1.5045677 -1.5042680 -1.5041098 -1.5022610 -1.5021855 -1.5016350 -1.5015520 -1.4995854 -1.4994639 -1.4987306 -1.4985463 -1.4969128 -1.4967529 -0.1222756 -0.0576909 0.0400511 0.0402537 0.2458077 0.2748620 0.3043967 0.3400729 0.3614173 0.4065071 0.4117468 0.4276927 0.4723360 0.4784060 0.4943204 0.5005333 0.5323310 0.5553535 0.6557454 0.6568591 0.6832805 0.7150344 0.7432149 0.7867581 0.8399478 0.9059438 0.9741695 1.0521577 1.0637709 1.1491876 1.1508754 1.2002618 1.2548329 1.2680540 1.2975761 1.3387630 1.3683158 1.3875696 1.4492729 1.4509695 1.5118348 1.5319673 1.6167369 1.6483984 1.7337369 1.7671714 1.8042989 1.9135336 1.9773107 1.9804064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.44444 1953 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142267 -6.5142256 -6.5142019 -6.5141990 -6.5119822 -6.5119781 -6.5116682 -6.5116647 -6.5045753 -6.5045708 -6.5044922 -6.5044813 -5.7618499 -5.7618491 -3.3048772 -3.3048745 -3.2771223 -3.2771217 -3.2564127 -3.2564116 -1.5117321 -1.5116428 -1.5106114 -1.5105403 -1.5078099 -1.5077103 -1.5047161 -1.5046467 -1.5043464 -1.5042103 -1.5022313 -1.5021397 -1.5013825 -1.5013212 -1.4994326 -1.4993374 -1.4986796 -1.4985560 -1.4968866 -1.4967705 -0.1070154 -0.0573343 0.0444726 0.0461167 0.2459837 0.2687754 0.2942724 0.3194631 0.3747030 0.4067380 0.4124940 0.4241406 0.4692472 0.4782513 0.4925861 0.4979619 0.5354716 0.5532261 0.6562651 0.6573071 0.6864237 0.7091150 0.7402406 0.7745316 0.8513337 0.9017849 0.9822845 1.0486534 1.0545702 1.1286975 1.1672173 1.2120162 1.2674691 1.2679547 1.2743254 1.3343228 1.3780996 1.3787732 1.4343579 1.4454444 1.4899878 1.5121183 1.6305882 1.6619738 1.7163114 1.7487502 1.8193552 1.8997544 1.9960278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 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 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.46667 1954 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142253 -6.5142022 -6.5141984 -6.5119771 -6.5119769 -6.5116647 -6.5116631 -6.5045747 -6.5045709 -6.5044860 -6.5044807 -5.7618483 -5.7618478 -3.3048994 -3.3048982 -3.2771195 -3.2771192 -3.2564099 -3.2564099 -1.5117297 -1.5116453 -1.5105247 -1.5104843 -1.5077576 -1.5077355 -1.5047097 -1.5046847 -1.5043172 -1.5042845 -1.5021829 -1.5021427 -1.5011919 -1.5011672 -1.4992721 -1.4992327 -1.4986497 -1.4985752 -1.4968369 -1.4966827 -0.0925283 -0.0610596 0.0478307 0.0498281 0.2508160 0.2648920 0.2856990 0.3010764 0.3877346 0.4077788 0.4119755 0.4187565 0.4687108 0.4765326 0.4921377 0.4957647 0.5390439 0.5502613 0.6568122 0.6575187 0.6899843 0.7034709 0.7410217 0.7630524 0.8631762 0.8949279 0.9924677 1.0331291 1.0623683 1.1089556 1.1851794 1.2247826 1.2492111 1.2628383 1.2847945 1.3261577 1.3734412 1.3847756 1.4268128 1.4499271 1.4693794 1.4934236 1.6455371 1.6750809 1.7007401 1.7307795 1.8350818 1.8839268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.00000 0.48889 1955 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142306 -6.5142296 -6.5142034 -6.5142033 -6.5119771 -6.5119769 -6.5116655 -6.5116654 -6.5045740 -6.5045720 -6.5044849 -6.5044824 -5.7618475 -5.7618475 -3.3049115 -3.3049112 -3.2771185 -3.2771185 -3.2564091 -3.2564090 -1.5117337 -1.5116998 -1.5104911 -1.5104675 -1.5078287 -1.5078016 -1.5047300 -1.5047149 -1.5043546 -1.5043388 -1.5021649 -1.5021549 -1.5011017 -1.5011007 -1.4992186 -1.4992046 -1.4986302 -1.4986000 -1.4968077 -1.4967137 -0.0794737 -0.0686806 0.0502132 0.0510847 0.2579471 0.2625551 0.2816140 0.2869238 0.3998803 0.4092342 0.4100165 0.4112318 0.4705902 0.4736395 0.4927338 0.4940089 0.5428590 0.5466991 0.6572444 0.6574931 0.6939221 0.6983790 0.7454886 0.7530958 0.8748727 0.8857210 1.0044830 1.0181718 1.0748053 1.0906981 1.2045634 1.2245593 1.2409679 1.2529235 1.3001996 1.3145463 1.3750875 1.3812165 1.4336554 1.4487723 1.4622597 1.4763913 1.6610047 1.6752887 1.6992712 1.7137154 1.8511350 1.8675766 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)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2376.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.00000 1956 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140844 -6.5140617 -6.5140569 -6.5119937 -6.5119872 -6.5116804 -6.5116701 -6.5045854 -6.5045811 -6.5045488 -6.5044759 -5.7619179 -5.7619141 -3.3037002 -3.3036921 -3.2772326 -3.2772301 -3.2565114 -3.2565103 -1.5164002 -1.5159693 -1.5102859 -1.5100647 -1.5087724 -1.5079441 -1.5055360 -1.5050359 -1.5037397 -1.5034190 -1.5026442 -1.5020617 -1.5019868 -1.5019701 -1.5012550 -1.5010634 -1.4994377 -1.4990298 -1.4969428 -1.4964864 -0.2964973 -0.1795540 -0.0983937 -0.0793718 0.1936164 0.2306327 0.2913918 0.4566578 0.4677085 0.4969148 0.4999517 0.5003265 0.5076190 0.5130852 0.5321865 0.5340648 0.5545320 0.5688053 0.7322260 0.7907130 0.7935681 0.8599042 0.9153907 0.9515565 0.9760116 1.0158350 1.0322315 1.0598846 1.1374657 1.1550430 1.2003059 1.2216618 1.2968903 1.3937949 1.3946324 1.4150538 1.4473346 1.4482139 1.4855035 1.5039057 1.5223221 1.5680626 1.6448079 1.7269472 1.7269913 1.7633047 1.7636207 1.7741015 1.8101201 1.8587483 1.8743131 1.8955216 1.9198592 1.9591686 1.9966366 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= 0.29167 0.04545 0.02222 1957 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140892 -6.5140630 -6.5140577 -6.5119938 -6.5119874 -6.5116804 -6.5116699 -6.5045857 -6.5045807 -6.5045476 -6.5044760 -5.7619175 -5.7619138 -3.3037061 -3.3036985 -3.2772320 -3.2772297 -3.2565110 -3.2565098 -1.5163406 -1.5159674 -1.5102659 -1.5100379 -1.5088043 -1.5079724 -1.5055520 -1.5050210 -1.5037235 -1.5034223 -1.5026386 -1.5020781 -1.5019873 -1.5019403 -1.5012729 -1.5010615 -1.4994305 -1.4990291 -1.4969291 -1.4964891 -0.2959730 -0.1790890 -0.0979196 -0.0789029 0.1941332 0.2310944 0.2917564 0.4567036 0.4675373 0.4957996 0.4993553 0.5016700 0.5074572 0.5127548 0.5322536 0.5340052 0.5543313 0.5695103 0.7320387 0.7888624 0.7911936 0.8600239 0.9148103 0.9440450 0.9712971 1.0092049 1.0340305 1.0612483 1.1427232 1.1569674 1.2013265 1.2279029 1.3013933 1.3646251 1.4097251 1.4217667 1.4306141 1.4459777 1.4971251 1.5067701 1.5288763 1.5817096 1.6451024 1.7018468 1.7325826 1.7471927 1.7660165 1.7963798 1.8103041 1.8578082 1.8700354 1.8997935 1.9170425 1.9642262 1.9804086 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)) : 0.080 4455.010 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= 0.29167 0.04545 0.04444 1958 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5140895 -6.5140663 -6.5140627 -6.5119952 -6.5119883 -6.5116800 -6.5116701 -6.5045853 -6.5045813 -6.5045458 -6.5044767 -5.7619165 -5.7619129 -3.3037231 -3.3037177 -3.2772299 -3.2772284 -3.2565094 -3.2565085 -1.5162277 -1.5158307 -1.5101463 -1.5099129 -1.5088907 -1.5080598 -1.5056228 -1.5050523 -1.5036881 -1.5033863 -1.5026261 -1.5020795 -1.5020372 -1.5019164 -1.5013216 -1.5011135 -1.4994420 -1.4990103 -1.4969237 -1.4965015 -0.2944010 -0.1776955 -0.0964988 -0.0774981 0.1956822 0.2324755 0.2928428 0.4568256 0.4670167 0.4933359 0.4993388 0.5029368 0.5070535 0.5118370 0.5324128 0.5338163 0.5537083 0.5715018 0.7311829 0.7770806 0.7917821 0.8602564 0.9120195 0.9251024 0.9592523 0.9915040 1.0376128 1.0645846 1.1507639 1.1688027 1.2034273 1.2458491 1.3103537 1.3316490 1.3989660 1.4114769 1.4335790 1.4475793 1.4975808 1.5362916 1.5464917 1.6082320 1.6452478 1.6772885 1.7082025 1.7388174 1.7657413 1.8098910 1.8264594 1.8509696 1.8636038 1.9067652 1.9152889 1.9562099 1.9661418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.06667 1959 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140908 -6.5140702 -6.5140660 -6.5119954 -6.5119884 -6.5116808 -6.5116724 -6.5045860 -6.5045809 -6.5045471 -6.5044782 -5.7619148 -5.7619114 -3.3037513 -3.3037473 -3.2772275 -3.2772258 -3.2565070 -3.2565064 -1.5160697 -1.5156106 -1.5099302 -1.5097103 -1.5089790 -1.5081428 -1.5057060 -1.5051237 -1.5036447 -1.5033150 -1.5026215 -1.5021246 -1.5021080 -1.5019033 -1.5013931 -1.5012162 -1.4994491 -1.4990034 -1.4969476 -1.4965153 -0.2917832 -0.1753785 -0.0941351 -0.0751624 0.1982583 0.2347625 0.2946341 0.4569824 0.4661125 0.4904679 0.4993647 0.5032649 0.5067543 0.5105650 0.5324104 0.5335444 0.5526292 0.5744282 0.7281772 0.7620441 0.7927892 0.8603197 0.8956746 0.9092030 0.9446461 0.9668355 1.0412761 1.0686318 1.1545038 1.1937134 1.2066067 1.2708624 1.2974556 1.3127498 1.3774618 1.3978567 1.4485113 1.4590299 1.5021949 1.5654781 1.5690897 1.6269871 1.6429177 1.6714791 1.6854398 1.7196514 1.7653104 1.8092191 1.8262000 1.8607669 1.8612773 1.8970632 1.9259743 1.9366719 1.9553278 1.9969029 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= 0.29167 0.04545 0.08889 1960 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5140979 -6.5140744 -6.5140742 -6.5119945 -6.5119851 -6.5116813 -6.5116725 -6.5045848 -6.5045803 -6.5045458 -6.5044786 -5.7619125 -5.7619092 -3.3037913 -3.3037871 -3.2772238 -3.2772224 -3.2565036 -3.2565031 -1.5158575 -1.5154126 -1.5096424 -1.5094901 -1.5090429 -1.5082693 -1.5057992 -1.5052201 -1.5035814 -1.5032565 -1.5025963 -1.5022246 -1.5021859 -1.5018460 -1.5014608 -1.5013147 -1.4994344 -1.4989868 -1.4969341 -1.4965142 -0.2881228 -0.1721462 -0.0908357 -0.0719043 0.2018533 0.2379326 0.2971019 0.4571160 0.4647400 0.4876385 0.4989348 0.5022980 0.5063971 0.5094315 0.5315706 0.5335326 0.5511718 0.5777824 0.7190657 0.7508736 0.7937910 0.8597195 0.8671655 0.8945476 0.9339980 0.9389248 1.0448316 1.0727618 1.1576368 1.2067911 1.2278300 1.2617235 1.2921458 1.3090081 1.3474557 1.4087948 1.4577949 1.4825257 1.5069996 1.5721405 1.5925551 1.6334655 1.6473860 1.6652983 1.6938444 1.6995692 1.7651288 1.8031322 1.8080639 1.8584472 1.8758705 1.8776761 1.9216144 1.9333260 1.9547828 1.9732767 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)) : 0.030 4027.412 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= 0.29167 0.04545 0.11111 1961 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141184 -6.5141068 -6.5140839 -6.5140797 -6.5119952 -6.5119875 -6.5116807 -6.5116727 -6.5045846 -6.5045817 -6.5045442 -6.5044803 -5.7619097 -5.7619065 -3.3038417 -3.3038367 -3.2772193 -3.2772178 -3.2564997 -3.2564991 -1.5155780 -1.5151540 -1.5093966 -1.5093083 -1.5089652 -1.5084359 -1.5058944 -1.5053226 -1.5034983 -1.5031694 -1.5025827 -1.5023432 -1.5022946 -1.5018240 -1.5015993 -1.5014592 -1.4994085 -1.4989661 -1.4969580 -1.4965450 -0.2834248 -0.1680110 -0.0866108 -0.0677383 0.2064546 0.2419505 0.3002025 0.4571502 0.4627676 0.4851883 0.4975788 0.5001622 0.5046830 0.5091407 0.5297099 0.5336542 0.5496474 0.5809498 0.7031244 0.7469813 0.7939596 0.8375521 0.8575986 0.8732208 0.9102774 0.9294303 1.0483627 1.0768805 1.1610210 1.2087284 1.2303117 1.2510545 1.2856437 1.3085648 1.3444327 1.4234503 1.4737559 1.4995778 1.5144541 1.5649664 1.5955327 1.6495509 1.6532684 1.6671671 1.6756165 1.7225116 1.7670413 1.7859720 1.8036236 1.8498515 1.8576029 1.8726735 1.9112793 1.9369459 1.9471349 1.9688482 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)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.13333 1962 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141206 -6.5141173 -6.5140923 -6.5140828 -6.5119927 -6.5119874 -6.5116767 -6.5116715 -6.5045814 -6.5045783 -6.5045417 -6.5044812 -5.7619064 -5.7619032 -3.3039005 -3.3038948 -3.2772136 -3.2772129 -3.2564947 -3.2564934 -1.5152382 -1.5148344 -1.5094646 -1.5089214 -1.5086711 -1.5085382 -1.5060136 -1.5054071 -1.5033960 -1.5030457 -1.5025754 -1.5024523 -1.5023363 -1.5017970 -1.5016981 -1.5015581 -1.4993660 -1.4989247 -1.4969682 -1.4965178 -0.2776958 -0.1629903 -0.0814750 -0.0626825 0.2120467 0.2467673 0.3038769 0.4570077 0.4600830 0.4833297 0.4939946 0.4967143 0.5017423 0.5092604 0.5273469 0.5335767 0.5485158 0.5832043 0.6861091 0.7467569 0.7910974 0.8094898 0.8495270 0.8518182 0.8867276 0.9266941 1.0518077 1.0810263 1.1645308 1.1981038 1.2128244 1.2340759 1.2798403 1.3186458 1.3692091 1.4299588 1.4942326 1.5078675 1.5146325 1.5715443 1.5908298 1.6399915 1.6516188 1.6760295 1.6886692 1.7356451 1.7713868 1.7818976 1.8008089 1.8353327 1.8419618 1.8706043 1.9028926 1.9197838 1.9411144 1.9850648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.29167 0.04545 0.15556 1963 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141258 -6.5141206 -6.5140966 -6.5140923 -6.5119915 -6.5119886 -6.5116745 -6.5116712 -6.5045804 -6.5045774 -6.5045390 -6.5044824 -5.7619025 -5.7618995 -3.3039671 -3.3039614 -3.2772072 -3.2772066 -3.2564892 -3.2564879 -1.5148112 -1.5144980 -1.5096366 -1.5088403 -1.5082887 -1.5081935 -1.5061450 -1.5054795 -1.5032923 -1.5029878 -1.5026440 -1.5025777 -1.5022810 -1.5018701 -1.5017368 -1.5016880 -1.4993276 -1.4988807 -1.4969879 -1.4965613 -0.2709451 -0.1571077 -0.0754485 -0.0567644 0.2186077 0.2523132 0.3080482 0.4561336 0.4571146 0.4818471 0.4842948 0.4936006 0.4986338 0.5092452 0.5254187 0.5330538 0.5480623 0.5836980 0.6716712 0.7478522 0.7805901 0.7848872 0.8280445 0.8394706 0.8742031 0.9241164 1.0549129 1.0851052 1.1667715 1.1741130 1.2057011 1.2112609 1.2580544 1.3611200 1.3823200 1.4286813 1.4944775 1.5189277 1.5218250 1.5747509 1.6055413 1.6247810 1.6526446 1.6686720 1.7074758 1.7392768 1.7651994 1.7834088 1.8115394 1.8288815 1.8354735 1.8776384 1.8906719 1.9032043 1.9444113 1.9928646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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= 0.29167 0.04545 0.17778 1964 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141321 -6.5141241 -6.5141056 -6.5141043 -6.5119912 -6.5119898 -6.5116725 -6.5116711 -6.5045784 -6.5045764 -6.5045358 -6.5044836 -5.7618982 -5.7618954 -3.3040395 -3.3040352 -3.2772007 -3.2772002 -3.2564829 -3.2564814 -1.5143982 -1.5141456 -1.5098275 -1.5090266 -1.5077880 -1.5077014 -1.5062926 -1.5056255 -1.5032120 -1.5030237 -1.5027608 -1.5026175 -1.5021549 -1.5020178 -1.5018252 -1.5016805 -1.4992884 -1.4988389 -1.4970043 -1.4965673 -0.2631843 -0.1503952 -0.0685564 -0.0500206 0.2261116 0.2584941 0.3126134 0.4521690 0.4556649 0.4686570 0.4808520 0.4905478 0.4953942 0.5088684 0.5242314 0.5318156 0.5482412 0.5815532 0.6610007 0.7486812 0.7634381 0.7636420 0.8025348 0.8344306 0.8685503 0.9206597 1.0572199 1.0886704 1.1514717 1.1665503 1.1876925 1.1945002 1.2505034 1.3756699 1.4041951 1.4232234 1.4860622 1.5162101 1.5447577 1.5797634 1.6053998 1.6311023 1.6453394 1.6792589 1.7105702 1.7302766 1.7530482 1.7780472 1.8255331 1.8317255 1.8544483 1.8737984 1.8909900 1.9016533 1.9489890 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= 0.29167 0.04545 0.20000 1965 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141395 -6.5141292 -6.5141149 -6.5141129 -6.5119893 -6.5119834 -6.5116704 -6.5116693 -6.5045776 -6.5045728 -6.5045285 -6.5044825 -5.7618937 -5.7618911 -3.3041180 -3.3041135 -3.2771932 -3.2771925 -3.2564760 -3.2564747 -1.5140036 -1.5137612 -1.5099915 -1.5091912 -1.5072062 -1.5071401 -1.5064361 -1.5057462 -1.5031818 -1.5030763 -1.5028663 -1.5025626 -1.5021856 -1.5019694 -1.5019634 -1.5015556 -1.4992309 -1.4987613 -1.4969747 -1.4965631 -0.2544292 -0.1428950 -0.0608332 -0.0425018 0.2345256 0.2651731 0.3174444 0.4431298 0.4492055 0.4579935 0.4788645 0.4875906 0.4917055 0.5080452 0.5233146 0.5295684 0.5489065 0.5762002 0.6540211 0.7400814 0.7436676 0.7566102 0.7764876 0.8353870 0.8641828 0.9156689 1.0580948 1.0904449 1.1358852 1.1542473 1.1639853 1.1917905 1.2521262 1.3610315 1.3968565 1.4572378 1.4761496 1.5074394 1.5657530 1.5773937 1.6001112 1.6274155 1.6627229 1.6880081 1.7060307 1.7295333 1.7362942 1.7702002 1.8218885 1.8495398 1.8631793 1.8937067 1.9003923 1.9114161 1.9558501 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= 0.29167 0.04545 0.22222 1966 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141493 -6.5141355 -6.5141267 -6.5141208 -6.5119871 -6.5119829 -6.5116690 -6.5116661 -6.5045765 -6.5045700 -6.5045233 -6.5044829 -5.7618889 -5.7618865 -3.3041989 -3.3041962 -3.2771855 -3.2771845 -3.2564685 -3.2564677 -1.5135771 -1.5133676 -1.5101764 -1.5094328 -1.5067245 -1.5065676 -1.5064262 -1.5058841 -1.5032967 -1.5031445 -1.5029556 -1.5025185 -1.5023625 -1.5020863 -1.5017663 -1.5014003 -1.4991673 -1.4986986 -1.4969646 -1.4966015 -0.2446997 -0.1346631 -0.0523241 -0.0342766 0.2438073 0.2721585 0.3223732 0.4207676 0.4436212 0.4559190 0.4755577 0.4846287 0.4872368 0.5069366 0.5220955 0.5260566 0.5498898 0.5679044 0.6500376 0.7184628 0.7343958 0.7522784 0.7586511 0.8385363 0.8595758 0.9087935 1.0568685 1.0879478 1.1270173 1.1332603 1.1490575 1.1955025 1.2569957 1.3415438 1.3756524 1.4551098 1.4941995 1.5146791 1.5481785 1.5781162 1.6069329 1.6255867 1.6758331 1.6856284 1.7041436 1.7187919 1.7396071 1.7827605 1.8114392 1.8448161 1.8897163 1.9016638 1.9216818 1.9393347 1.9710209 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.24444 1967 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141623 -6.5141405 -6.5141322 -6.5141308 -6.5119864 -6.5119823 -6.5116679 -6.5116651 -6.5045763 -6.5045684 -6.5045188 -6.5044823 -5.7618839 -5.7618818 -3.3042820 -3.3042800 -3.2771777 -3.2771760 -3.2564611 -3.2564605 -1.5131644 -1.5130110 -1.5103601 -1.5096591 -1.5068364 -1.5061453 -1.5058189 -1.5057869 -1.5034382 -1.5033037 -1.5030109 -1.5026185 -1.5023921 -1.5021711 -1.5015490 -1.5012402 -1.4991171 -1.4986518 -1.4969562 -1.4966120 -0.2340218 -0.1257760 -0.0430879 -0.0254400 0.2539030 0.2791621 0.3271826 0.3954714 0.4383140 0.4534974 0.4711805 0.4806585 0.4816699 0.5060487 0.5199463 0.5213737 0.5510127 0.5580401 0.6482823 0.6991321 0.7291543 0.7312751 0.7620314 0.8406285 0.8556566 0.9002673 1.0527526 1.0793389 1.1142380 1.1235537 1.1431131 1.2009197 1.2626333 1.3208663 1.3539211 1.4317444 1.5014410 1.5140114 1.5581763 1.5801240 1.5844172 1.6315868 1.6673527 1.6908352 1.7010959 1.7181519 1.7500091 1.8003164 1.8198893 1.8466919 1.8835589 1.9239206 1.9535614 1.9629003 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= 0.29167 0.04545 0.26667 1968 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141722 -6.5141517 -6.5141394 -6.5141373 -6.5119856 -6.5119813 -6.5116683 -6.5116661 -6.5045773 -6.5045676 -6.5045142 -6.5044826 -5.7618790 -5.7618771 -3.3043663 -3.3043646 -3.2771697 -3.2771685 -3.2564537 -3.2564533 -1.5128145 -1.5126507 -1.5105293 -1.5098665 -1.5069973 -1.5063014 -1.5052176 -1.5051649 -1.5035706 -1.5034852 -1.5030803 -1.5028386 -1.5023750 -1.5021905 -1.5013269 -1.5010480 -1.4990626 -1.4986455 -1.4969579 -1.4966265 -0.2224293 -0.1163373 -0.0332038 -0.0161204 0.2647352 0.2857451 0.3315900 0.3696271 0.4327012 0.4489838 0.4658115 0.4745028 0.4757250 0.5058932 0.5142652 0.5180199 0.5481132 0.5525709 0.6480820 0.6835536 0.7133769 0.7277888 0.7656326 0.8374579 0.8550042 0.8915417 1.0428956 1.0688450 1.1040884 1.1192592 1.1455053 1.2065140 1.2673285 1.3000482 1.3357523 1.4076085 1.4834340 1.5077896 1.5571568 1.5809833 1.5848728 1.6256916 1.6515950 1.6826370 1.7129198 1.7219502 1.7661244 1.8194465 1.8376507 1.8628864 1.8739930 1.9479632 1.9654065 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)) : 0.160 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= 0.29167 0.04545 0.28889 1969 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141790 -6.5141615 -6.5141513 -6.5141501 -6.5119849 -6.5119820 -6.5116663 -6.5116643 -6.5045787 -6.5045661 -6.5045109 -6.5044824 -5.7618742 -5.7618725 -3.3044506 -3.3044481 -3.2771618 -3.2771607 -3.2564476 -3.2564464 -1.5124281 -1.5122617 -1.5106972 -1.5101513 -1.5071212 -1.5064919 -1.5046532 -1.5046085 -1.5037370 -1.5036467 -1.5032637 -1.5030598 -1.5023677 -1.5021673 -1.5010371 -1.5008125 -1.4990339 -1.4986115 -1.4969518 -1.4966373 -0.2099654 -0.1064888 -0.0227780 -0.0064945 0.2761779 0.2912031 0.3352185 0.3444445 0.4267334 0.4416029 0.4573740 0.4660836 0.4720212 0.5064392 0.5069642 0.5147723 0.5403480 0.5537073 0.6489114 0.6720548 0.6997444 0.7280138 0.7687945 0.8303756 0.8536077 0.8863646 1.0255964 1.0640426 1.0983908 1.1156826 1.1526865 1.2113623 1.2692339 1.2789740 1.3251191 1.3852873 1.4533199 1.5103485 1.5342065 1.5686740 1.5876313 1.6119308 1.6487155 1.6852936 1.7078222 1.7313368 1.8042166 1.8177370 1.8609089 1.8767192 1.8846404 1.9652413 1.9876492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.29167 0.04545 0.31111 1970 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141910 -6.5141725 -6.5141645 -6.5141597 -6.5119834 -6.5119823 -6.5116655 -6.5116651 -6.5045776 -6.5045656 -6.5045091 -6.5044816 -5.7618697 -5.7618680 -3.3045316 -3.3045292 -3.2771541 -3.2771534 -3.2564405 -3.2564401 -1.5121137 -1.5119821 -1.5108365 -1.5103952 -1.5072961 -1.5066839 -1.5043152 -1.5041266 -1.5038750 -1.5036456 -1.5034376 -1.5031955 -1.5023956 -1.5021268 -1.5007741 -1.5005742 -1.4989941 -1.4985611 -1.4969466 -1.4966362 -0.1966887 -0.0964292 -0.0119513 0.0032001 0.2878246 0.2943371 0.3213527 0.3376400 0.4206474 0.4317334 0.4452242 0.4563184 0.4712654 0.4998337 0.5072719 0.5111765 0.5346043 0.5548413 0.6503501 0.6642862 0.6900042 0.7287812 0.7705078 0.8231852 0.8464063 0.8879714 1.0063919 1.0631107 1.0940889 1.1136167 1.1620270 1.2146000 1.2571620 1.2688326 1.3230628 1.3669363 1.4235986 1.4965906 1.5264251 1.5473632 1.5817752 1.5965845 1.6342046 1.6742551 1.7381487 1.7438759 1.8074119 1.8415514 1.8606584 1.9019325 1.9165892 1.9745389 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= 0.29167 0.04545 0.33333 1971 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142002 -6.5141886 -6.5141726 -6.5141658 -6.5119833 -6.5119811 -6.5116688 -6.5116644 -6.5045786 -6.5045656 -6.5045051 -6.5044808 -5.7618653 -5.7618638 -3.3046084 -3.3046052 -3.2771470 -3.2771465 -3.2564341 -3.2564335 -1.5118516 -1.5117479 -1.5109265 -1.5105917 -1.5074800 -1.5069361 -1.5042588 -1.5040833 -1.5038241 -1.5034772 -1.5032989 -1.5031814 -1.5023880 -1.5020973 -1.5005323 -1.5003285 -1.4989438 -1.4985437 -1.4969363 -1.4966516 -0.1826739 -0.0864381 -0.0009135 0.0126522 0.2890060 0.3001227 0.3056034 0.3383128 0.4152229 0.4193463 0.4312194 0.4475219 0.4719705 0.4936176 0.5069321 0.5082614 0.5307586 0.5558049 0.6520400 0.6595325 0.6838199 0.7289016 0.7693869 0.8184527 0.8357980 0.8936860 0.9893978 1.0624429 1.0908818 1.1128864 1.1722423 1.2153247 1.2370338 1.2674816 1.3259098 1.3549300 1.3951615 1.4724834 1.5148785 1.5392721 1.5607837 1.5871248 1.6271659 1.6521533 1.7524413 1.7879164 1.7930084 1.8358582 1.9031746 1.9192161 1.9461221 1.9894874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.35556 1972 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5142018 -6.5141801 -6.5141716 -6.5119838 -6.5119814 -6.5116690 -6.5116666 -6.5045800 -6.5045667 -6.5045030 -6.5044815 -5.7618614 -5.7618599 -3.3046795 -3.3046759 -3.2771406 -3.2771404 -3.2564288 -3.2564278 -1.5116746 -1.5115829 -1.5109633 -1.5107590 -1.5076104 -1.5071758 -1.5043723 -1.5042581 -1.5039368 -1.5035922 -1.5028176 -1.5027502 -1.5023577 -1.5020871 -1.5002943 -1.5000767 -1.4989174 -1.4985332 -1.4969468 -1.4966712 -0.1680223 -0.0769127 0.0100754 0.0214813 0.2742521 0.2979003 0.3123943 0.3373915 0.4025045 0.4115430 0.4200971 0.4406144 0.4733307 0.4881661 0.5034671 0.5075790 0.5287799 0.5564680 0.6536387 0.6570067 0.6807047 0.7275273 0.7647616 0.8164182 0.8259779 0.9000686 0.9768598 1.0591643 1.0896961 1.1132339 1.1821816 1.2089961 1.2242434 1.2677962 1.3280644 1.3514158 1.3695082 1.4479881 1.4935178 1.5283873 1.5538995 1.5687660 1.6260135 1.6351403 1.7639529 1.7766058 1.8203854 1.8390469 1.9316405 1.9515651 1.9576222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.37778 1973 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142115 -6.5142101 -6.5141854 -6.5141780 -6.5119831 -6.5119795 -6.5116687 -6.5116662 -6.5045783 -6.5045662 -6.5044990 -6.5044804 -5.7618577 -5.7618564 -3.3047425 -3.3047391 -3.2771347 -3.2771343 -3.2564236 -3.2564221 -1.5116446 -1.5114590 -1.5109133 -1.5107903 -1.5077149 -1.5073353 -1.5044744 -1.5043568 -1.5040322 -1.5037499 -1.5024228 -1.5023496 -1.5022539 -1.5019988 -1.5000409 -1.4998277 -1.4988484 -1.4985224 -1.4969333 -1.4966838 -0.1528700 -0.0684152 0.0206751 0.0292835 0.2595930 0.2918008 0.3180646 0.3388586 0.3822485 0.4094991 0.4142516 0.4353517 0.4747975 0.4832166 0.4999771 0.5059116 0.5286688 0.5566920 0.6547761 0.6561492 0.6800944 0.7244100 0.7577883 0.8092718 0.8253153 0.9049186 0.9703541 1.0532578 1.0881275 1.1160955 1.1874038 1.1950939 1.2255288 1.2700287 1.3226053 1.3522788 1.3552455 1.4249325 1.4733748 1.5060578 1.5457652 1.5614348 1.6070125 1.6426393 1.7563972 1.7786484 1.8080239 1.8826171 1.9462291 1.9524470 1.9978886 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.40000 1974 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142175 -6.5142143 -6.5141921 -6.5141874 -6.5119830 -6.5119815 -6.5116685 -6.5116649 -6.5045781 -6.5045680 -6.5044977 -6.5044817 -5.7618546 -5.7618533 -3.3047976 -3.3047938 -3.2771300 -3.2771292 -3.2564193 -3.2564184 -1.5117064 -1.5114595 -1.5108345 -1.5107043 -1.5077063 -1.5074822 -1.5046080 -1.5044838 -1.5041572 -1.5039399 -1.5023284 -1.5021984 -1.5019346 -1.5018088 -1.4997783 -1.4996300 -1.4987865 -1.4985346 -1.4969329 -1.4967205 -0.1374026 -0.0617017 0.0304369 0.0357541 0.2489088 0.2843265 0.3131945 0.3479830 0.3611168 0.4076056 0.4135491 0.4314115 0.4751360 0.4794096 0.4968086 0.5033991 0.5300420 0.5562933 0.6552160 0.6565676 0.6813615 0.7199292 0.7504356 0.7980549 0.8315718 0.9069173 0.9702352 1.0472105 1.0821809 1.1236809 1.1697172 1.2009281 1.2333893 1.2729140 1.3054595 1.3500048 1.3605710 1.4046599 1.4574829 1.4836806 1.5234702 1.5623716 1.5948401 1.6539544 1.7375788 1.7921154 1.7930844 1.9146003 1.9521448 1.9632241 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.04545 0.42222 1975 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142256 -6.5142207 -6.5141990 -6.5141972 -6.5119828 -6.5119819 -6.5116691 -6.5116654 -6.5045790 -6.5045687 -6.5044958 -6.5044835 -5.7618520 -5.7618510 -3.3048428 -3.3048399 -3.2771259 -3.2771252 -3.2564156 -3.2564152 -1.5117712 -1.5115444 -1.5107473 -1.5106079 -1.5077845 -1.5076176 -1.5046903 -1.5046187 -1.5042765 -1.5041266 -1.5023018 -1.5021542 -1.5016409 -1.5015491 -1.4995878 -1.4994686 -1.4987518 -1.4985446 -1.4969130 -1.4967617 -0.1218757 -0.0576926 0.0387881 0.0408866 0.2431728 0.2769582 0.3033542 0.3397173 0.3609117 0.4067080 0.4145473 0.4285433 0.4721954 0.4787443 0.4942015 0.5006456 0.5324051 0.5551147 0.6556303 0.6572103 0.6838680 0.7147866 0.7444042 0.7861353 0.8403571 0.9058566 0.9750220 1.0431326 1.0727177 1.1354379 1.1490685 1.2099699 1.2439578 1.2716459 1.2894149 1.3503195 1.3652424 1.3899052 1.4483816 1.4634884 1.5012653 1.5486844 1.5995312 1.6666212 1.7184140 1.7772971 1.8064901 1.9139766 1.9755624 1.9803090 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.44444 1976 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142281 -6.5142250 -6.5142015 -6.5141989 -6.5119803 -6.5119786 -6.5116681 -6.5116647 -6.5045783 -6.5045689 -6.5044925 -6.5044805 -5.7618499 -5.7618491 -3.3048770 -3.3048747 -3.2771222 -3.2771217 -3.2564126 -3.2564120 -1.5117389 -1.5116088 -1.5106410 -1.5105087 -1.5078131 -1.5077113 -1.5047106 -1.5046937 -1.5043353 -1.5042224 -1.5022575 -1.5021095 -1.5013829 -1.5013183 -1.4994261 -1.4993379 -1.4986991 -1.4985540 -1.4968840 -1.4967276 -0.1066429 -0.0572687 0.0443967 0.0456985 0.2423588 0.2713818 0.2926106 0.3201093 0.3737680 0.4069541 0.4147234 0.4259685 0.4692883 0.4782821 0.4925536 0.4980914 0.5354100 0.5530865 0.6561547 0.6577059 0.6870673 0.7095398 0.7411127 0.7742140 0.8505229 0.9019778 0.9825965 1.0403769 1.0645354 1.1285098 1.1500121 1.2196949 1.2468821 1.2668526 1.2850634 1.3443355 1.3658123 1.3876038 1.4406790 1.4536952 1.4799331 1.5295968 1.6116822 1.6800132 1.6997429 1.7612310 1.8215761 1.9010414 1.9924565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.46667 1977 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142292 -6.5142289 -6.5142038 -6.5142014 -6.5119817 -6.5119754 -6.5116669 -6.5116644 -6.5045747 -6.5045700 -6.5044910 -6.5044798 -5.7618484 -5.7618479 -3.3049003 -3.3048986 -3.2771199 -3.2771195 -3.2564104 -3.2564097 -1.5117427 -1.5116842 -1.5105753 -1.5104474 -1.5078378 -1.5077652 -1.5047474 -1.5046844 -1.5043727 -1.5042872 -1.5022286 -1.5020981 -1.5012013 -1.5011631 -1.4992982 -1.4992497 -1.4986488 -1.4985693 -1.4968142 -1.4967818 -0.0921944 -0.0609139 0.0474392 0.0498324 0.2452474 0.2689861 0.2831790 0.3028894 0.3859784 0.4077113 0.4137672 0.4221840 0.4686719 0.4765091 0.4921550 0.4959230 0.5387894 0.5503066 0.6566288 0.6580225 0.6905775 0.7045006 0.7414456 0.7630033 0.8611791 0.8956420 0.9913989 1.0339149 1.0652659 1.1088670 1.1665811 1.2204334 1.2417010 1.2711155 1.2869976 1.3324795 1.3636694 1.3961358 1.4285237 1.4585113 1.4621643 1.5103663 1.6259165 1.6806364 1.6951420 1.7454110 1.8372675 1.8856133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 1056.548 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.04545 0.48889 1978 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142301 -6.5142292 -6.5142036 -6.5142027 -6.5119786 -6.5119752 -6.5116653 -6.5116647 -6.5045745 -6.5045694 -6.5044870 -6.5044799 -5.7618476 -5.7618474 -3.3049114 -3.3049110 -3.2771185 -3.2771183 -3.2564090 -3.2564086 -1.5117392 -1.5116900 -1.5105400 -1.5104140 -1.5078253 -1.5078022 -1.5047347 -1.5046844 -1.5043609 -1.5043267 -1.5022107 -1.5020899 -1.5011030 -1.5010897 -1.4992254 -1.4991957 -1.4986180 -1.4985881 -1.4967828 -1.4967358 -0.0791923 -0.0684537 0.0491862 0.0517841 0.2487930 0.2700308 0.2772306 0.2907161 0.3955856 0.4077077 0.4127671 0.4177378 0.4703347 0.4737751 0.4927456 0.4942189 0.5421141 0.5472488 0.6569123 0.6581708 0.6940180 0.7001939 0.7453689 0.7534830 0.8704757 0.8884878 0.9992639 1.0256025 1.0749706 1.0912271 1.1844539 1.2040887 1.2509289 1.2648621 1.2986672 1.3184819 1.3639736 1.4025292 1.4261509 1.4426192 1.4734005 1.4930055 1.6396713 1.6654356 1.7078159 1.7314870 1.8532763 1.8695319 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)) : 0.170 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= 0.29167 0.09091 0.00000 1979 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140872 -6.5140622 -6.5140561 -6.5119942 -6.5119874 -6.5116825 -6.5116725 -6.5045900 -6.5045799 -6.5045511 -6.5044778 -5.7619178 -5.7619142 -3.3037001 -3.3036920 -3.2772327 -3.2772306 -3.2565115 -3.2565107 -1.5163821 -1.5159977 -1.5102964 -1.5100765 -1.5087798 -1.5079677 -1.5055357 -1.5050216 -1.5037723 -1.5034211 -1.5026729 -1.5020533 -1.5019994 -1.5019748 -1.5012703 -1.5010870 -1.4994187 -1.4990913 -1.4969762 -1.4964922 -0.2950100 -0.1795993 -0.1075405 -0.0746609 0.1938311 0.2389404 0.2936467 0.4490802 0.4705329 0.4959622 0.5015081 0.5016049 0.5064512 0.5138759 0.5308146 0.5344417 0.5534190 0.5663017 0.7385993 0.7870320 0.7954116 0.8392488 0.9157642 0.9518680 0.9704701 1.0171539 1.0274126 1.0834404 1.1361664 1.1472005 1.2106279 1.2289193 1.2993960 1.3881240 1.3985211 1.4166898 1.4243415 1.4504506 1.4947942 1.5258822 1.5268455 1.5745295 1.6493717 1.7101185 1.7153121 1.7376055 1.7824507 1.7848551 1.7991485 1.8587888 1.8892468 1.8898030 1.9269334 1.9308689 1.9811456 1.9987337 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)) : 0.030 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 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.02222 1980 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140896 -6.5140636 -6.5140577 -6.5119954 -6.5119856 -6.5116827 -6.5116737 -6.5045903 -6.5045802 -6.5045500 -6.5044784 -5.7619175 -5.7619139 -3.3037061 -3.3036992 -3.2772320 -3.2772304 -3.2565111 -3.2565102 -1.5163444 -1.5159729 -1.5102573 -1.5099979 -1.5087979 -1.5080073 -1.5055949 -1.5050448 -1.5037654 -1.5034141 -1.5026602 -1.5020681 -1.5020043 -1.5019322 -1.5012782 -1.5011010 -1.4994400 -1.4990853 -1.4969598 -1.4965059 -0.2944861 -0.1791357 -0.1070531 -0.0742018 0.1943487 0.2393942 0.2940063 0.4491898 0.4701811 0.4958511 0.4996842 0.5030971 0.5064779 0.5135203 0.5309180 0.5343816 0.5532893 0.5669296 0.7384030 0.7867762 0.7914560 0.8394137 0.9151352 0.9446759 0.9652624 1.0106650 1.0293844 1.0846434 1.1394330 1.1511658 1.2146914 1.2321755 1.3040855 1.3649653 1.4061912 1.4193681 1.4265131 1.4385924 1.5037641 1.5199469 1.5423701 1.5858270 1.6488500 1.6880565 1.7290490 1.7380768 1.7603113 1.7959654 1.8069660 1.8509306 1.8892935 1.8946626 1.9193507 1.9444223 1.9674262 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.04444 1981 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140897 -6.5140670 -6.5140610 -6.5119948 -6.5119859 -6.5116800 -6.5116738 -6.5045886 -6.5045807 -6.5045469 -6.5044791 -5.7619165 -5.7619130 -3.3037232 -3.3037170 -3.2772305 -3.2772283 -3.2565095 -3.2565085 -1.5162422 -1.5158428 -1.5101345 -1.5099147 -1.5088582 -1.5080556 -1.5056317 -1.5050635 -1.5037306 -1.5033476 -1.5026617 -1.5020722 -1.5020378 -1.5019290 -1.5013292 -1.5011342 -1.4994266 -1.4990512 -1.4969467 -1.4965232 -0.2929152 -0.1777462 -0.1055917 -0.0728268 0.1958999 0.2407513 0.2950788 0.4495099 0.4691552 0.4947719 0.4986882 0.5034191 0.5069691 0.5125584 0.5311725 0.5341783 0.5528185 0.5687341 0.7374350 0.7784139 0.7887389 0.8398040 0.9117749 0.9265219 0.9525455 0.9933097 1.0332752 1.0875672 1.1430656 1.1674758 1.2208443 1.2461624 1.3139077 1.3333201 1.3958154 1.4117170 1.4293871 1.4369216 1.5128470 1.5406979 1.5563137 1.6106072 1.6454786 1.6704850 1.7221858 1.7363052 1.7409453 1.7975172 1.8209608 1.8400971 1.8880995 1.8978945 1.9174838 1.9528234 1.9617501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.06667 1982 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140913 -6.5140702 -6.5140653 -6.5119950 -6.5119839 -6.5116799 -6.5116746 -6.5045883 -6.5045791 -6.5045453 -6.5044800 -5.7619148 -5.7619114 -3.3037519 -3.3037469 -3.2772277 -3.2772258 -3.2565070 -3.2565061 -1.5160642 -1.5156470 -1.5099386 -1.5097102 -1.5089464 -1.5081233 -1.5056896 -1.5051283 -1.5036718 -1.5032736 -1.5026532 -1.5021119 -1.5021036 -1.5019047 -1.5013751 -1.5011999 -1.4994252 -1.4990236 -1.4969446 -1.4965155 -0.2902991 -0.1754358 -0.1031601 -0.0705406 0.1984798 0.2429970 0.2968465 0.4500077 0.4675140 0.4923590 0.4989420 0.5023625 0.5079255 0.5111547 0.5313843 0.5338005 0.5518911 0.5714452 0.7337947 0.7642540 0.7895016 0.8402383 0.8954014 0.9094667 0.9387030 0.9689896 1.0370467 1.0911532 1.1455317 1.1939563 1.2247971 1.2704583 1.2974435 1.3215243 1.3757405 1.3955190 1.4339547 1.4565392 1.5238526 1.5643145 1.5682170 1.6283336 1.6462575 1.6727957 1.6988696 1.7196251 1.7386031 1.7961466 1.8074446 1.8600937 1.8774355 1.8862616 1.9310847 1.9442372 1.9653494 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.08889 1983 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5140975 -6.5140761 -6.5140748 -6.5119954 -6.5119881 -6.5116780 -6.5116717 -6.5045846 -6.5045805 -6.5045444 -6.5044812 -5.7619125 -5.7619093 -3.3037916 -3.3037871 -3.2772235 -3.2772221 -3.2565036 -3.2565032 -1.5158395 -1.5153980 -1.5096447 -1.5094921 -1.5090597 -1.5083029 -1.5057729 -1.5052093 -1.5035990 -1.5031804 -1.5026288 -1.5021910 -1.5021778 -1.5018803 -1.5014646 -1.5013466 -1.4994105 -1.4990033 -1.4969753 -1.4965357 -0.2866413 -0.1722126 -0.0997650 -0.0673536 0.2020788 0.2461067 0.2992782 0.4506298 0.4653078 0.4895423 0.4993260 0.5004443 0.5085621 0.5095876 0.5310361 0.5334220 0.5505402 0.5746058 0.7228972 0.7549139 0.7903809 0.8404381 0.8675457 0.8911161 0.9308029 0.9412298 1.0403118 1.0948834 1.1479448 1.2204996 1.2323273 1.2662662 1.2923825 1.3143375 1.3503550 1.3988620 1.4452573 1.4821459 1.5258458 1.5607840 1.5956561 1.6374605 1.6566948 1.6716247 1.6923725 1.7027626 1.7404762 1.7855289 1.7989616 1.8499590 1.8807989 1.8844049 1.9334994 1.9390693 1.9635342 1.9874627 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= 0.29167 0.09091 0.11111 1984 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141167 -6.5141039 -6.5140827 -6.5140779 -6.5119943 -6.5119896 -6.5116769 -6.5116729 -6.5045836 -6.5045794 -6.5045434 -6.5044820 -5.7619096 -5.7619065 -3.3038412 -3.3038366 -3.2772191 -3.2772181 -3.2564995 -3.2564985 -1.5155633 -1.5151297 -1.5093594 -1.5092844 -1.5089831 -1.5084224 -1.5058772 -1.5052967 -1.5035144 -1.5031032 -1.5026067 -1.5022813 -1.5022578 -1.5018677 -1.5015820 -1.5014436 -1.4993756 -1.4989819 -1.4969925 -1.4965460 -0.2819466 -0.1680893 -0.0954157 -0.0632785 0.2066847 0.2500426 0.3023283 0.4512987 0.4625764 0.4867582 0.4973288 0.4994795 0.5068594 0.5093899 0.5295058 0.5333582 0.5490567 0.5776292 0.7055888 0.7522988 0.7903650 0.8368258 0.8416232 0.8674708 0.9112889 0.9287979 1.0431233 1.0985406 1.1503716 1.2210382 1.2377316 1.2579938 1.2884376 1.3093551 1.3474232 1.4094196 1.4668197 1.5038387 1.5160591 1.5611177 1.6087414 1.6474554 1.6581423 1.6681193 1.6744723 1.7191665 1.7492408 1.7793424 1.7947379 1.8263526 1.8736385 1.8843203 1.9337236 1.9394560 1.9631070 1.9688309 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= 0.29167 0.09091 0.13333 1985 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141211 -6.5141179 -6.5140920 -6.5140842 -6.5119940 -6.5119908 -6.5116768 -6.5116726 -6.5045829 -6.5045794 -6.5045428 -6.5044833 -5.7619063 -5.7619032 -3.3039003 -3.3038952 -3.2772136 -3.2772128 -3.2564948 -3.2564937 -1.5152400 -1.5148424 -1.5094767 -1.5089326 -1.5086764 -1.5085611 -1.5060016 -1.5054000 -1.5034165 -1.5030375 -1.5026154 -1.5024458 -1.5023156 -1.5018317 -1.5017421 -1.5015619 -1.4993468 -1.4989570 -1.4969935 -1.4965870 -0.2762219 -0.1630830 -0.0901258 -0.0583359 0.2122797 0.2547499 0.3059356 0.4518821 0.4593853 0.4841057 0.4926806 0.4984748 0.5034086 0.5093940 0.5273318 0.5332852 0.5479183 0.5798363 0.6879265 0.7523756 0.7870738 0.8104314 0.8382578 0.8440394 0.8842280 0.9271817 1.0454452 1.1017847 1.1523987 1.2015879 1.2292732 1.2425735 1.2850288 1.3193410 1.3682895 1.4193308 1.4883304 1.5019947 1.5174391 1.5774082 1.6014254 1.6383037 1.6476906 1.6723300 1.6879097 1.7257212 1.7638034 1.7788603 1.7989784 1.8110848 1.8632937 1.8741721 1.9297794 1.9373643 1.9470476 1.9802087 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= 0.29167 0.09091 0.15556 1986 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141247 -6.5141175 -6.5140963 -6.5140910 -6.5119913 -6.5119870 -6.5116746 -6.5116719 -6.5045795 -6.5045783 -6.5045396 -6.5044834 -5.7619024 -5.7618995 -3.3039663 -3.3039614 -3.2772071 -3.2772065 -3.2564890 -3.2564879 -1.5147824 -1.5145010 -1.5096001 -1.5088320 -1.5082997 -1.5081897 -1.5061200 -1.5054860 -1.5033087 -1.5029662 -1.5026556 -1.5025503 -1.5022621 -1.5018641 -1.5017613 -1.5016779 -1.4993072 -1.4989048 -1.4969885 -1.4965696 -0.2694763 -0.1572174 -0.0839127 -0.0525528 0.2188417 0.2601544 0.3100167 0.4519554 0.4560671 0.4811295 0.4841952 0.4962804 0.4994309 0.5091818 0.5256377 0.5327985 0.5474220 0.5804492 0.6730858 0.7527593 0.7762890 0.7864618 0.8238714 0.8327576 0.8649236 0.9255090 1.0470457 1.1037545 1.1528731 1.1806311 1.2165265 1.2190168 1.2708433 1.3597697 1.3780696 1.4289962 1.4769539 1.5198193 1.5232482 1.5899908 1.5984064 1.6264008 1.6395590 1.6754663 1.7020666 1.7298548 1.7628773 1.7750038 1.8079302 1.8268710 1.8463612 1.8790363 1.9127879 1.9282035 1.9503668 1.9894820 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.17778 1987 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141327 -6.5141263 -6.5141059 -6.5141034 -6.5119909 -6.5119890 -6.5116742 -6.5116717 -6.5045797 -6.5045774 -6.5045362 -6.5044838 -5.7618982 -5.7618955 -3.3040399 -3.3040352 -3.2772005 -3.2771997 -3.2564829 -3.2564819 -1.5144144 -1.5141463 -1.5098000 -1.5090232 -1.5077969 -1.5076734 -1.5062820 -1.5056552 -1.5032480 -1.5029982 -1.5027760 -1.5025959 -1.5021674 -1.5020444 -1.5018567 -1.5016833 -1.4992726 -1.4988703 -1.4970039 -1.4965811 -0.2617218 -0.1505244 -0.0768014 -0.0459676 0.2263417 0.2661463 0.3144627 0.4494738 0.4542556 0.4688000 0.4790517 0.4931187 0.4963269 0.5086424 0.5246656 0.5315689 0.5475548 0.5786786 0.6621109 0.7493376 0.7594988 0.7683698 0.8016975 0.8288484 0.8569344 0.9228363 1.0474600 1.1026922 1.1497617 1.1664467 1.1923780 1.2009163 1.2693586 1.3652974 1.4081670 1.4308755 1.4652561 1.5183249 1.5383548 1.5852774 1.6014164 1.6293815 1.6444334 1.6839142 1.7015934 1.7311338 1.7434659 1.7849023 1.8107055 1.8356334 1.8653203 1.8850382 1.8973720 1.9248716 1.9554685 1.9990578 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)) : 0.070 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= 0.29167 0.09091 0.20000 1988 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141427 -6.5141286 -6.5141170 -6.5141144 -6.5119901 -6.5119862 -6.5116713 -6.5116709 -6.5045788 -6.5045750 -6.5045302 -6.5044842 -5.7618936 -5.7618911 -3.3041175 -3.3041142 -3.2771933 -3.2771925 -3.2564756 -3.2564754 -1.5140117 -1.5137847 -1.5099912 -1.5092310 -1.5072346 -1.5071397 -1.5064419 -1.5057778 -1.5032430 -1.5030511 -1.5028804 -1.5025862 -1.5021889 -1.5020143 -1.5019718 -1.5015965 -1.4992240 -1.4987821 -1.4969984 -1.4965846 -0.2529741 -0.1430457 -0.0688226 -0.0386312 0.2347431 0.2725729 0.3191341 0.4416982 0.4504723 0.4559608 0.4753520 0.4896359 0.4934898 0.5076189 0.5238441 0.5293124 0.5481626 0.5740233 0.6548703 0.7376750 0.7385531 0.7649222 0.7768357 0.8292598 0.8544443 0.9184708 1.0461116 1.0970872 1.1435970 1.1580983 1.1651380 1.1921242 1.2735036 1.3497106 1.4137833 1.4559755 1.4561302 1.5062199 1.5378641 1.5880739 1.6066230 1.6339763 1.6568117 1.6884783 1.7048938 1.7273710 1.7364699 1.7760940 1.8145067 1.8558583 1.8681330 1.8955559 1.9107185 1.9233665 1.9641218 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)) : 0.030 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)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.22222 1989 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141500 -6.5141362 -6.5141264 -6.5141208 -6.5119884 -6.5119853 -6.5116697 -6.5116676 -6.5045758 -6.5045705 -6.5045258 -6.5044835 -5.7618888 -5.7618866 -3.3041985 -3.3041965 -3.2771855 -3.2771844 -3.2564684 -3.2564677 -1.5135870 -1.5133905 -1.5101678 -1.5094430 -1.5067603 -1.5065641 -1.5064223 -1.5058784 -1.5033430 -1.5031247 -1.5029127 -1.5025447 -1.5024221 -1.5020652 -1.5018017 -1.5014548 -1.4991665 -1.4986875 -1.4969797 -1.4965818 -0.2432533 -0.1348375 -0.0600182 -0.0306141 0.2439974 0.2792038 0.3238537 0.4216217 0.4432942 0.4550022 0.4705608 0.4856786 0.4901519 0.5062352 0.5224714 0.5259097 0.5490816 0.5667592 0.6506877 0.7162239 0.7288516 0.7526968 0.7666952 0.8310198 0.8541695 0.9118715 1.0427353 1.0878675 1.1319013 1.1419480 1.1570197 1.1904961 1.2795977 1.3304990 1.3952179 1.4445299 1.4777489 1.5058576 1.5249428 1.5959905 1.6081118 1.6359070 1.6678541 1.6865822 1.7074429 1.7315916 1.7368765 1.7769428 1.8230974 1.8393940 1.8947466 1.9066140 1.9149505 1.9465264 1.9836654 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= 0.29167 0.09091 0.24444 1990 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141634 -6.5141432 -6.5141331 -6.5141320 -6.5119880 -6.5119837 -6.5116688 -6.5116682 -6.5045778 -6.5045688 -6.5045216 -6.5044845 -5.7618840 -5.7618819 -3.3042829 -3.3042803 -3.2771778 -3.2771764 -3.2564620 -3.2564607 -1.5131701 -1.5130428 -1.5103638 -1.5096817 -1.5068400 -1.5061927 -1.5058469 -1.5057827 -1.5034868 -1.5033505 -1.5029892 -1.5026534 -1.5024879 -1.5021240 -1.5015748 -1.5013006 -1.4991214 -1.4986411 -1.4969755 -1.4966348 -0.2325862 -0.1259757 -0.0504437 -0.0220119 0.2540348 0.2856845 0.3283871 0.3970572 0.4379423 0.4538857 0.4647978 0.4807992 0.4853013 0.5050919 0.5193936 0.5220560 0.5500579 0.5582367 0.6487792 0.6975294 0.7232793 0.7314263 0.7689878 0.8317975 0.8559342 0.9028840 1.0378787 1.0752255 1.1151453 1.1290761 1.1611518 1.1920332 1.2858532 1.3112358 1.3742706 1.4260060 1.4771118 1.4825444 1.5546686 1.5873962 1.6026030 1.6423907 1.6575851 1.6971461 1.7158484 1.7195018 1.7567863 1.7906181 1.8247857 1.8420105 1.8844435 1.9211881 1.9530399 1.9638730 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.26667 1991 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141725 -6.5141508 -6.5141380 -6.5141359 -6.5119849 -6.5119805 -6.5116674 -6.5116661 -6.5045770 -6.5045635 -6.5045163 -6.5044817 -5.7618790 -5.7618771 -3.3043665 -3.3043641 -3.2771696 -3.2771681 -3.2564539 -3.2564532 -1.5127894 -1.5126509 -1.5105121 -1.5098671 -1.5069892 -1.5063165 -1.5052148 -1.5051461 -1.5036227 -1.5034852 -1.5030484 -1.5027587 -1.5024447 -1.5020998 -1.5013119 -1.5010565 -1.4990652 -1.4986178 -1.4969546 -1.4966091 -0.2210062 -0.1165629 -0.0401722 -0.0129541 0.2647397 0.2914461 0.3324442 0.3719135 0.4326811 0.4495300 0.4595533 0.4746845 0.4785265 0.5047895 0.5136610 0.5187923 0.5486598 0.5524675 0.6484669 0.6826050 0.7134319 0.7215538 0.7708031 0.8307871 0.8593572 0.8922964 1.0320727 1.0587819 1.1041229 1.1202860 1.1680826 1.1943466 1.2898538 1.2939937 1.3558980 1.4040755 1.4507850 1.4816990 1.5491451 1.5933620 1.6016367 1.6390658 1.6466230 1.6935010 1.7202371 1.7352012 1.7734500 1.7999237 1.8331670 1.8629469 1.8723561 1.9425731 1.9717981 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) : 0.1 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)) : 0.020 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)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.28889 1992 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141766 -6.5141627 -6.5141517 -6.5141471 -6.5119841 -6.5119808 -6.5116674 -6.5116662 -6.5045773 -6.5045635 -6.5045135 -6.5044823 -5.7618742 -5.7618725 -3.3044497 -3.3044485 -3.2771619 -3.2771605 -3.2564469 -3.2564465 -1.5124586 -1.5122605 -1.5106700 -1.5101495 -1.5071227 -1.5065145 -1.5046515 -1.5046175 -1.5037663 -1.5036595 -1.5032476 -1.5029765 -1.5024414 -1.5020960 -1.5010678 -1.5008090 -1.4990231 -1.4986018 -1.4969492 -1.4966234 -0.2085572 -0.1067403 -0.0293032 -0.0036198 0.2758326 0.2955299 0.3356493 0.3478848 0.4273653 0.4402277 0.4545008 0.4668073 0.4722713 0.5052218 0.5069634 0.5152581 0.5423067 0.5530581 0.6491924 0.6716322 0.6998092 0.7217437 0.7712915 0.8288634 0.8607896 0.8837302 1.0226498 1.0450018 1.0980993 1.1139137 1.1762819 1.1964494 1.2766470 1.2907932 1.3448369 1.3828678 1.4215956 1.4840623 1.5277173 1.5772248 1.5952264 1.6329933 1.6546140 1.6943689 1.7234411 1.7420347 1.7974069 1.8034765 1.8499156 1.8735298 1.8878499 1.9642772 1.9913665 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= 0.29167 0.09091 0.31111 1993 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141904 -6.5141741 -6.5141635 -6.5141596 -6.5119820 -6.5119807 -6.5116671 -6.5116658 -6.5045767 -6.5045636 -6.5045104 -6.5044810 -5.7618696 -5.7618680 -3.3045316 -3.3045290 -3.2771542 -3.2771530 -3.2564400 -3.2564398 -1.5121535 -1.5119821 -1.5108148 -1.5103698 -1.5073022 -1.5067039 -1.5043439 -1.5041012 -1.5039080 -1.5036371 -1.5034277 -1.5031712 -1.5024067 -1.5020703 -1.5008137 -1.5005720 -1.4989791 -1.4985485 -1.4969347 -1.4966162 -0.1952988 -0.0967030 -0.0179696 0.0057532 0.2857177 0.2969934 0.3272253 0.3376498 0.4221543 0.4277486 0.4462097 0.4572267 0.4699454 0.5004517 0.5060072 0.5114471 0.5370753 0.5540821 0.6505283 0.6642367 0.6901776 0.7229398 0.7698967 0.8272269 0.8532703 0.8842623 1.0071527 1.0400331 1.0930993 1.1101283 1.1845799 1.1984393 1.2595981 1.2866841 1.3419896 1.3655461 1.3941406 1.4790867 1.5144121 1.5521487 1.5793194 1.6219105 1.6474456 1.7038621 1.7370753 1.7511917 1.7881976 1.8312863 1.8575429 1.9038648 1.9129778 1.9766353 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= 0.29167 0.09091 0.33333 1994 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141888 -6.5141733 -6.5141664 -6.5119854 -6.5119797 -6.5116691 -6.5116657 -6.5045783 -6.5045621 -6.5045073 -6.5044805 -5.7618653 -5.7618638 -3.3046087 -3.3046053 -3.2771471 -3.2771464 -3.2564338 -3.2564334 -1.5119035 -1.5117317 -1.5109300 -1.5106126 -1.5074778 -1.5069495 -1.5042769 -1.5040792 -1.5038241 -1.5035074 -1.5033277 -1.5031283 -1.5023784 -1.5020619 -1.5005559 -1.5003234 -1.4989221 -1.4985381 -1.4969530 -1.4966370 -0.1813066 -0.0867267 -0.0063501 0.0148508 0.2830604 0.3030872 0.3136291 0.3378432 0.4123261 0.4184727 0.4354499 0.4483206 0.4702229 0.4947741 0.5058772 0.5081806 0.5332640 0.5549771 0.6520845 0.6597604 0.6842426 0.7238508 0.7667301 0.8258838 0.8409904 0.8904842 0.9914431 1.0394537 1.0875216 1.1088616 1.1902896 1.2022659 1.2410611 1.2827418 1.3374474 1.3566042 1.3724101 1.4618076 1.5151298 1.5271898 1.5581614 1.6014228 1.6502537 1.6825401 1.7561582 1.7732554 1.7882799 1.8278262 1.9006927 1.9199619 1.9441670 1.9915068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.29167 0.09091 0.35556 1995 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5142041 -6.5141766 -6.5141740 -6.5119844 -6.5119797 -6.5116690 -6.5116677 -6.5045784 -6.5045632 -6.5045037 -6.5044797 -5.7618613 -5.7618599 -3.3046792 -3.3046761 -3.2771407 -3.2771398 -3.2564279 -3.2564277 -1.5117350 -1.5115493 -1.5109909 -1.5107456 -1.5076132 -1.5071998 -1.5043841 -1.5042438 -1.5038975 -1.5036655 -1.5027999 -1.5027686 -1.5023295 -1.5020375 -1.5003086 -1.5000842 -1.4988655 -1.4985261 -1.4969551 -1.4966533 -0.1666832 -0.0772007 0.0053104 0.0232883 0.2692346 0.3051471 0.3135522 0.3363415 0.3957410 0.4153527 0.4256064 0.4412575 0.4714934 0.4897874 0.5029226 0.5071331 0.5309217 0.5556041 0.6534815 0.6575111 0.6814628 0.7234476 0.7624966 0.8204460 0.8331816 0.8973833 0.9795919 1.0391378 1.0832246 1.1085029 1.1915644 1.2060948 1.2256816 1.2807063 1.3223373 1.3507888 1.3678040 1.4415028 1.5020199 1.5220960 1.5371918 1.5778210 1.6571922 1.6601005 1.7510831 1.7727986 1.8140236 1.8417445 1.9284123 1.9495424 1.9594364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.37778 1996 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142138 -6.5142100 -6.5141864 -6.5141839 -6.5119840 -6.5119795 -6.5116704 -6.5116681 -6.5045795 -6.5045641 -6.5045016 -6.5044817 -5.7618577 -5.7618565 -3.3047420 -3.3047401 -3.2771347 -3.2771345 -3.2564229 -3.2564227 -1.5116981 -1.5114230 -1.5109984 -1.5107787 -1.5077201 -1.5073554 -1.5044953 -1.5044103 -1.5040691 -1.5038231 -1.5024515 -1.5023958 -1.5022215 -1.5019738 -1.5000717 -1.4998299 -1.4988242 -1.4985160 -1.4969342 -1.4967120 -0.1515667 -0.0686723 0.0166851 0.0306500 0.2550952 0.2968982 0.3185353 0.3375432 0.3775531 0.4125476 0.4205644 0.4360108 0.4728821 0.4852981 0.4994628 0.5057828 0.5301950 0.5558236 0.6543991 0.6569457 0.6812015 0.7213221 0.7577485 0.8088179 0.8333187 0.9028037 0.9734609 1.0367445 1.0828507 1.1073485 1.1887558 1.1959932 1.2290543 1.2788255 1.3031278 1.3485561 1.3712334 1.4239628 1.4809851 1.5102313 1.5356162 1.5543559 1.6352774 1.6686386 1.7319341 1.7846265 1.8092081 1.8826502 1.9434908 1.9535533 1.9986912 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) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 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= 0.29167 0.09091 0.40000 1997 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142182 -6.5142131 -6.5141901 -6.5141873 -6.5119815 -6.5119787 -6.5116693 -6.5116654 -6.5045794 -6.5045637 -6.5044971 -6.5044801 -5.7618545 -5.7618533 -3.3047972 -3.3047938 -3.2771295 -3.2771293 -3.2564189 -3.2564179 -1.5117189 -1.5114015 -1.5108947 -1.5106820 -1.5077052 -1.5074809 -1.5045809 -1.5045152 -1.5041294 -1.5039556 -1.5023609 -1.5021406 -1.5019167 -1.5017853 -1.4997923 -1.4996285 -1.4987816 -1.4985063 -1.4969144 -1.4966782 -0.1361459 -0.0618807 0.0273474 0.0366061 0.2441090 0.2881887 0.3120839 0.3465649 0.3591322 0.4097893 0.4201349 0.4326586 0.4734384 0.4815683 0.4963638 0.5035729 0.5309571 0.5554914 0.6549593 0.6573551 0.6827875 0.7179595 0.7526106 0.7965887 0.8363978 0.9055242 0.9732859 1.0329388 1.0852477 1.1060266 1.1703495 1.1957733 1.2405668 1.2685193 1.2931710 1.3506769 1.3710568 1.4123996 1.4650189 1.4897413 1.5289773 1.5475139 1.6128026 1.6799960 1.7116611 1.7951300 1.8034206 1.9120892 1.9551501 1.9616152 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 90 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 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.09091 0.42222 1998 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142245 -6.5142195 -6.5141963 -6.5141922 -6.5119813 -6.5119809 -6.5116689 -6.5116657 -6.5045791 -6.5045649 -6.5044953 -6.5044800 -5.7618520 -5.7618509 -3.3048427 -3.3048392 -3.2771257 -3.2771252 -3.2564155 -3.2564143 -1.5117734 -1.5115105 -1.5107939 -1.5105911 -1.5077810 -1.5076033 -1.5046634 -1.5046162 -1.5042371 -1.5040860 -1.5023259 -1.5020837 -1.5016071 -1.5015304 -1.4996073 -1.4994614 -1.4987367 -1.4985088 -1.4969108 -1.4967031 -0.1206808 -0.0577287 0.0367708 0.0410715 0.2374138 0.2802378 0.3010316 0.3387285 0.3604035 0.4085328 0.4200057 0.4316461 0.4718935 0.4795189 0.4939218 0.5009786 0.5328206 0.5544646 0.6555217 0.6579801 0.6855483 0.7142457 0.7475092 0.7847357 0.8415925 0.9051661 0.9774001 1.0306420 1.0838830 1.1101108 1.1489993 1.1994573 1.2466279 1.2578383 1.2919575 1.3524356 1.3679028 1.4057309 1.4550531 1.4739260 1.5067679 1.5559633 1.5937110 1.6906250 1.6930398 1.7880205 1.8140782 1.9144997 1.9694153 1.9835253 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.826 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.44444 1999 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142244 -6.5142016 -6.5141974 -6.5119820 -6.5119765 -6.5116667 -6.5116630 -6.5045774 -6.5045654 -6.5044959 -6.5044792 -5.7618498 -5.7618491 -3.3048768 -3.3048745 -3.2771221 -3.2771216 -3.2564124 -3.2564117 -1.5117340 -1.5115911 -1.5106952 -1.5104526 -1.5077959 -1.5076792 -1.5047338 -1.5046502 -1.5043366 -1.5042184 -1.5022874 -1.5020437 -1.5013748 -1.5012959 -1.4994030 -1.4993318 -1.4986896 -1.4985365 -1.4968388 -1.4967631 -0.1055315 -0.0570963 0.0441582 0.0444815 0.2350113 0.2743595 0.2896632 0.3212265 0.3724606 0.4083756 0.4186350 0.4319082 0.4694204 0.4783070 0.4925192 0.4984855 0.5353929 0.5527051 0.6561077 0.6585342 0.6888868 0.7107405 0.7437537 0.7733360 0.8485973 0.9019106 0.9832965 1.0319000 1.0779670 1.1211339 1.1280935 1.1998422 1.2358391 1.2695518 1.2890780 1.3515302 1.3649397 1.4039751 1.4420521 1.4735154 1.4852019 1.5535798 1.5878748 1.6718373 1.7050877 1.7762652 1.8288551 1.9041633 1.9841221 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.46667 2000 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142281 -6.5142041 -6.5142012 -6.5119815 -6.5119763 -6.5116664 -6.5116641 -6.5045766 -6.5045652 -6.5044942 -6.5044788 -5.7618484 -5.7618480 -3.3049001 -3.3048988 -3.2771199 -3.2771195 -3.2564101 -3.2564098 -1.5117653 -1.5116598 -1.5106285 -1.5103984 -1.5078466 -1.5077686 -1.5047368 -1.5047112 -1.5043809 -1.5043014 -1.5022620 -1.5020349 -1.5012028 -1.5011462 -1.4992988 -1.4992515 -1.4986506 -1.4985412 -1.4968161 -1.4967839 -0.0911982 -0.0604949 0.0464041 0.0497089 0.2358213 0.2706121 0.2814342 0.3057895 0.3834395 0.4082118 0.4171501 0.4310497 0.4685619 0.4763994 0.4922873 0.4963459 0.5382879 0.5503700 0.6565832 0.6589363 0.6922708 0.7074883 0.7428825 0.7628377 0.8564082 0.8965508 0.9889049 1.0356584 1.0736901 1.1085692 1.1359246 1.1886520 1.2377886 1.2744080 1.2895550 1.3467433 1.3636059 1.4095615 1.4283324 1.4649150 1.4844683 1.5377219 1.5972068 1.6536565 1.7179163 1.7637853 1.8441152 1.8903471 1.9978959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.780 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.09091 0.48889 2001 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142297 -6.5142046 -6.5142039 -6.5119806 -6.5119759 -6.5116675 -6.5116645 -6.5045764 -6.5045655 -6.5044953 -6.5044786 -5.7618476 -5.7618475 -3.3049121 -3.3049112 -3.2771189 -3.2771185 -3.2564095 -3.2564089 -1.5117777 -1.5116752 -1.5106009 -1.5103714 -1.5078939 -1.5078115 -1.5047573 -1.5047387 -1.5044175 -1.5043471 -1.5022458 -1.5020273 -1.5011163 -1.5010735 -1.4992459 -1.4992199 -1.4986228 -1.4985628 -1.4968267 -1.4967986 -0.0783594 -0.0677877 0.0475705 0.0524068 0.2376024 0.2673445 0.2801450 0.2947691 0.3910677 0.4071205 0.4166755 0.4292543 0.4696954 0.4740226 0.4928565 0.4947357 0.5407830 0.5481453 0.6568478 0.6591449 0.6949054 0.7049024 0.7452491 0.7544784 0.8625915 0.8915232 0.9925245 1.0381676 1.0760209 1.0927840 1.1523434 1.1716947 1.2472373 1.2650074 1.2991409 1.3378878 1.3670533 1.4111316 1.4282845 1.4474160 1.4990525 1.5201517 1.6087561 1.6390035 1.7291220 1.7526662 1.8596478 1.8752633 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)) : 0.070 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= 0.29167 0.13636 0.00000 2002 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140912 -6.5140627 -6.5140547 -6.5119969 -6.5119860 -6.5116842 -6.5116730 -6.5045900 -6.5045846 -6.5045500 -6.5044823 -5.7619178 -5.7619143 -3.3037003 -3.3036923 -3.2772327 -3.2772309 -3.2565122 -3.2565108 -1.5163633 -1.5160573 -1.5103198 -1.5100845 -1.5087620 -1.5079927 -1.5055272 -1.5050431 -1.5037747 -1.5034146 -1.5027302 -1.5020402 -1.5020336 -1.5018735 -1.5013030 -1.5011123 -1.4994155 -1.4990524 -1.4970380 -1.4965570 -0.2925374 -0.1800769 -0.1169328 -0.0720538 0.1961461 0.2501336 0.2976630 0.4406570 0.4716478 0.4950563 0.5030239 0.5034523 0.5050234 0.5147132 0.5287121 0.5348386 0.5513986 0.5629392 0.7481466 0.7808316 0.7984714 0.8154177 0.9119784 0.9509565 0.9641386 1.0180988 1.0239939 1.1102702 1.1358840 1.1447631 1.2107406 1.2450929 1.3039153 1.3793234 1.4009698 1.4048720 1.4297850 1.4539030 1.5077018 1.5317858 1.5413302 1.5852180 1.6558658 1.6947035 1.7003133 1.7131131 1.7820366 1.7995356 1.8051942 1.8404992 1.8754834 1.9084383 1.9116753 1.9305972 1.9637401 1.9957291 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= 0.29167 0.13636 0.02222 2003 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140865 -6.5140653 -6.5140566 -6.5119975 -6.5119860 -6.5116810 -6.5116736 -6.5045886 -6.5045836 -6.5045503 -6.5044838 -5.7619174 -5.7619141 -3.3037056 -3.3036991 -3.2772321 -3.2772307 -3.2565115 -3.2565106 -1.5163313 -1.5159358 -1.5102557 -1.5100305 -1.5087723 -1.5080270 -1.5055846 -1.5050437 -1.5037584 -1.5033682 -1.5027292 -1.5020179 -1.5019968 -1.5019501 -1.5012867 -1.5011331 -1.4994324 -1.4990532 -1.4970319 -1.4965643 -0.2920141 -0.1796149 -0.1164342 -0.0716004 0.1966621 0.2505782 0.2980130 0.4408054 0.4711332 0.4954177 0.5007634 0.5040470 0.5060476 0.5143316 0.5288821 0.5347673 0.5514118 0.5634121 0.7479443 0.7806544 0.7944418 0.8156183 0.9114012 0.9445596 0.9579082 1.0117242 1.0260079 1.1114021 1.1380648 1.1500772 1.2167245 1.2463676 1.3088208 1.3640744 1.4001805 1.4052985 1.4323040 1.4482746 1.5086242 1.5320181 1.5565450 1.5930006 1.6518731 1.6808605 1.7044906 1.7224748 1.7768021 1.7866300 1.8115805 1.8327104 1.8858026 1.9052304 1.9112367 1.9347541 1.9615425 1.9987086 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)) : 0.160 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= 0.29167 0.13636 0.04444 2004 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140901 -6.5140669 -6.5140600 -6.5119969 -6.5119826 -6.5116803 -6.5116733 -6.5045866 -6.5045809 -6.5045489 -6.5044830 -5.7619163 -5.7619131 -3.3037230 -3.3037168 -3.2772304 -3.2772290 -3.2565097 -3.2565089 -1.5162285 -1.5158477 -1.5101246 -1.5099448 -1.5088245 -1.5080531 -1.5056222 -1.5050803 -1.5037281 -1.5033235 -1.5026890 -1.5020435 -1.5020197 -1.5019543 -1.5013034 -1.5011637 -1.4994239 -1.4990312 -1.4970243 -1.4965201 -0.2904450 -0.1782306 -0.1149393 -0.0702416 0.1982080 0.2519069 0.2990590 0.4412457 0.4696822 0.4961016 0.4982114 0.5031508 0.5078642 0.5133251 0.5293203 0.5345189 0.5512794 0.5648434 0.7468140 0.7776799 0.7865013 0.8161193 0.9081128 0.9276345 0.9435243 0.9946448 1.0299681 1.1139525 1.1409851 1.1676764 1.2308580 1.2522100 1.3199812 1.3354890 1.3948452 1.3977930 1.4316292 1.4426140 1.5199822 1.5491174 1.5659779 1.6141599 1.6436946 1.6744102 1.7054833 1.7246152 1.7516550 1.7862839 1.8032472 1.8336520 1.8816136 1.9071085 1.9145107 1.9475327 1.9643621 1.9944705 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= 0.29167 0.13636 0.06667 2005 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140933 -6.5140700 -6.5140688 -6.5119971 -6.5119873 -6.5116784 -6.5116722 -6.5045856 -6.5045812 -6.5045472 -6.5044832 -5.7619147 -5.7619115 -3.3037523 -3.3037466 -3.2772278 -3.2772260 -3.2565074 -3.2565065 -1.5160647 -1.5156585 -1.5099409 -1.5097787 -1.5089450 -1.5081873 -1.5056389 -1.5051350 -1.5036669 -1.5032518 -1.5026941 -1.5021013 -1.5020637 -1.5019553 -1.5013966 -1.5012318 -1.4994061 -1.4989983 -1.4970449 -1.4965284 -0.2878320 -0.1759287 -0.1124514 -0.0679837 0.2007776 0.2541043 0.3007803 0.4419486 0.4674957 0.4942162 0.4983244 0.5015429 0.5093145 0.5119545 0.5298317 0.5340259 0.5506998 0.5671429 0.7419218 0.7671868 0.7847955 0.8168089 0.8938046 0.9080695 0.9298796 0.9706010 1.0337463 1.1168501 1.1434756 1.1945441 1.2407336 1.2702602 1.3013776 1.3319051 1.3747357 1.3875025 1.4317501 1.4553585 1.5380402 1.5597876 1.5708930 1.6309064 1.6523253 1.6777585 1.7075541 1.7086625 1.7269585 1.7805480 1.7924262 1.8452092 1.8649505 1.9031314 1.9319835 1.9495348 1.9726747 1.9980355 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.08889 2006 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5140967 -6.5140740 -6.5140713 -6.5119961 -6.5119891 -6.5116775 -6.5116713 -6.5045835 -6.5045794 -6.5045450 -6.5044832 -5.7619124 -5.7619093 -3.3037914 -3.3037865 -3.2772239 -3.2772225 -3.2565040 -3.2565023 -1.5158361 -1.5154002 -1.5096339 -1.5095062 -1.5090384 -1.5082887 -1.5057562 -1.5051955 -1.5035875 -1.5031859 -1.5026744 -1.5021407 -1.5021293 -1.5019592 -1.5014899 -1.5013002 -1.4993860 -1.4989796 -1.4969931 -1.4965257 -0.2841785 -0.1727174 -0.1089763 -0.0648352 0.2043618 0.2571428 0.3031428 0.4428667 0.4647551 0.4910332 0.4988745 0.4999886 0.5097011 0.5108803 0.5300320 0.5333113 0.5495896 0.5699613 0.7281508 0.7610825 0.7851187 0.8175315 0.8676293 0.8857875 0.9243775 0.9429022 1.0368775 1.1196678 1.1455181 1.2242344 1.2453271 1.2736913 1.2924236 1.3222524 1.3552842 1.3881057 1.4402286 1.4805398 1.5299451 1.5607362 1.5965397 1.6396609 1.6615967 1.6852552 1.6882832 1.7098903 1.7160656 1.7720997 1.7904435 1.8233259 1.8841978 1.8951772 1.9389886 1.9460003 1.9738560 1.9996746 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= 0.29167 0.13636 0.11111 2007 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141035 -6.5140837 -6.5140782 -6.5119973 -6.5119910 -6.5116779 -6.5116715 -6.5045830 -6.5045795 -6.5045462 -6.5044853 -5.7619096 -5.7619066 -3.3038411 -3.3038367 -3.2772193 -3.2772181 -3.2564999 -3.2564985 -1.5155515 -1.5151435 -1.5093504 -1.5092845 -1.5089994 -1.5084577 -1.5058533 -1.5053150 -1.5035103 -1.5031266 -1.5026645 -1.5022816 -1.5022055 -1.5019306 -1.5016141 -1.5014700 -1.4993690 -1.4989568 -1.4970105 -1.4965919 -0.2794896 -0.1686092 -0.1045231 -0.0608115 0.2089454 0.2609814 0.3060956 0.4439263 0.4615823 0.4877352 0.4959047 0.5007093 0.5081766 0.5106221 0.5291333 0.5328317 0.5482239 0.5727541 0.7091572 0.7600872 0.7846577 0.8177661 0.8397918 0.8603337 0.9118788 0.9247204 1.0393813 1.1220265 1.1467370 1.2277159 1.2523802 1.2659554 1.2933115 1.3089995 1.3542825 1.3977094 1.4612711 1.4977562 1.5158602 1.5671759 1.6141455 1.6416543 1.6523859 1.6758270 1.6838281 1.7098575 1.7357937 1.7790451 1.7867826 1.8011503 1.8800987 1.9024392 1.9410706 1.9479940 1.9680677 1.9833533 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= 0.29167 0.13636 0.13333 2008 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141207 -6.5141164 -6.5140891 -6.5140835 -6.5119959 -6.5119909 -6.5116759 -6.5116702 -6.5045817 -6.5045781 -6.5045420 -6.5044851 -5.7619062 -5.7619033 -3.3038998 -3.3038952 -3.2772131 -3.2772125 -3.2564948 -3.2564935 -1.5152144 -1.5148342 -1.5094496 -1.5089148 -1.5086937 -1.5085382 -1.5059617 -1.5054088 -1.5034059 -1.5030496 -1.5026428 -1.5024181 -1.5022514 -1.5018836 -1.5017598 -1.5015716 -1.4993375 -1.4989096 -1.4969960 -1.4965878 -0.2737720 -0.1636209 -0.0991033 -0.0559321 0.2145094 0.2655606 0.3095698 0.4450134 0.4580921 0.4843540 0.4913443 0.5007234 0.5053366 0.5098016 0.5273289 0.5327132 0.5470774 0.5748869 0.6906717 0.7604820 0.7805660 0.8102629 0.8209606 0.8364040 0.8836675 0.9239222 1.0411970 1.1230170 1.1463964 1.2092453 1.2458908 1.2515739 1.2904911 1.3212399 1.3706714 1.4101858 1.4742906 1.4979871 1.5234964 1.5803577 1.6049339 1.6322450 1.6408482 1.6786934 1.6907106 1.7126609 1.7531175 1.7729964 1.7906830 1.8074734 1.8746050 1.8922946 1.9443905 1.9525896 1.9618724 1.9743764 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)) : 0.060 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= 0.29167 0.13636 0.15556 2009 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141246 -6.5141187 -6.5140964 -6.5140924 -6.5119940 -6.5119902 -6.5116746 -6.5116719 -6.5045804 -6.5045778 -6.5045408 -6.5044854 -5.7619023 -5.7618996 -3.3039662 -3.3039618 -3.2772072 -3.2772065 -3.2564892 -3.2564881 -1.5147795 -1.5145122 -1.5095987 -1.5088698 -1.5083108 -1.5082065 -1.5061003 -1.5055035 -1.5033080 -1.5030077 -1.5026729 -1.5025316 -1.5022452 -1.5019084 -1.5018214 -1.5016966 -1.4992976 -1.4988803 -1.4969993 -1.4966055 -0.2670351 -0.1577762 -0.0927332 -0.0502257 0.2210278 0.2707950 0.3134708 0.4458445 0.4544794 0.4801788 0.4841982 0.4995343 0.5005270 0.5091059 0.5260059 0.5322967 0.5464881 0.5756607 0.6752595 0.7593803 0.7693089 0.7890374 0.8179637 0.8186417 0.8597523 0.9234431 1.0420256 1.1204800 1.1438231 1.1941470 1.2250884 1.2298874 1.2840380 1.3600669 1.3771724 1.4242832 1.4653531 1.5163864 1.5248243 1.5883530 1.5931654 1.6296601 1.6327298 1.6870335 1.6896623 1.7180165 1.7596405 1.7741567 1.7856165 1.8425230 1.8692862 1.8832714 1.9329606 1.9471947 1.9601020 1.9841632 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= 0.29167 0.13636 0.17778 2010 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141322 -6.5141243 -6.5141053 -6.5141019 -6.5119914 -6.5119851 -6.5116726 -6.5116706 -6.5045797 -6.5045730 -6.5045360 -6.5044851 -5.7618981 -5.7618955 -3.3040391 -3.3040352 -3.2772000 -3.2771995 -3.2564823 -3.2564817 -1.5144086 -1.5141469 -1.5097463 -1.5090176 -1.5077905 -1.5076879 -1.5062535 -1.5056601 -1.5032513 -1.5029880 -1.5027534 -1.5025943 -1.5021510 -1.5020213 -1.5018385 -1.5017152 -1.4992526 -1.4988041 -1.4969800 -1.4965797 -0.2592912 -0.1511063 -0.0854340 -0.0437308 0.2284659 0.2765627 0.3176754 0.4452538 0.4516085 0.4691644 0.4781396 0.4947803 0.4983048 0.5084066 0.5253559 0.5311105 0.5465093 0.5744056 0.6638249 0.7481156 0.7553144 0.7748551 0.7997345 0.8180129 0.8470220 0.9221587 1.0413010 1.1121622 1.1396556 1.1867777 1.1965378 1.2117216 1.2865474 1.3617779 1.4079876 1.4300020 1.4595308 1.5154990 1.5229119 1.5770369 1.6112970 1.6270445 1.6382098 1.6933004 1.6944544 1.7137685 1.7482078 1.7880441 1.7969318 1.8517291 1.8787263 1.8929172 1.9179354 1.9351675 1.9676671 1.9971974 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= 0.29167 0.13636 0.20000 2011 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141423 -6.5141329 -6.5141171 -6.5141148 -6.5119899 -6.5119875 -6.5116716 -6.5116701 -6.5045797 -6.5045740 -6.5045316 -6.5044851 -5.7618936 -5.7618912 -3.3041174 -3.3041146 -3.2771929 -3.2771922 -3.2564757 -3.2564754 -1.5140185 -1.5137893 -1.5099647 -1.5092516 -1.5072604 -1.5071452 -1.5064192 -1.5057916 -1.5032865 -1.5030177 -1.5028599 -1.5026220 -1.5022982 -1.5020220 -1.5019658 -1.5016149 -1.4992110 -1.4987584 -1.4969863 -1.4965973 -0.2505561 -0.1436530 -0.0772349 -0.0365002 0.2367772 0.2826817 0.3220226 0.4396645 0.4509613 0.4531872 0.4732560 0.4901012 0.4962922 0.5071410 0.5246166 0.5288952 0.5470236 0.5707214 0.6562103 0.7311067 0.7370303 0.7715379 0.7780531 0.8194686 0.8445613 0.9193386 1.0382776 1.1001409 1.1336703 1.1671894 1.1859691 1.1989204 1.2923372 1.3455745 1.4222412 1.4459725 1.4539315 1.4992153 1.5123210 1.5898955 1.6131418 1.6319364 1.6490433 1.6970250 1.7038014 1.7194616 1.7366564 1.7910236 1.8034924 1.8623025 1.8864596 1.8980783 1.9206341 1.9317071 1.9785745 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)) : 0.030 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= 0.29167 0.13636 0.22222 2012 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141529 -6.5141370 -6.5141265 -6.5141229 -6.5119895 -6.5119865 -6.5116709 -6.5116697 -6.5045808 -6.5045715 -6.5045286 -6.5044848 -5.7618888 -5.7618866 -3.3041990 -3.3041964 -3.2771850 -3.2771843 -3.2564693 -3.2564684 -1.5135820 -1.5134060 -1.5101500 -1.5094678 -1.5067780 -1.5065623 -1.5063943 -1.5059089 -1.5033997 -1.5031720 -1.5028929 -1.5026446 -1.5024466 -1.5020681 -1.5018221 -1.5014805 -1.4991814 -1.4987271 -1.4969793 -1.4966025 -0.2408505 -0.1354714 -0.0681726 -0.0286048 0.2458951 0.2888764 0.3263075 0.4228101 0.4430941 0.4518670 0.4672216 0.4855629 0.4935027 0.5052814 0.5227367 0.5258911 0.5478498 0.5649140 0.6517365 0.7123207 0.7240867 0.7523429 0.7744081 0.8219935 0.8468390 0.9142609 1.0326590 1.0878036 1.1251034 1.1409526 1.1860755 1.1941122 1.2990942 1.3272309 1.4142509 1.4314495 1.4654618 1.4757467 1.5225059 1.5941006 1.6091823 1.6451425 1.6567486 1.7055121 1.7093418 1.7237199 1.7468975 1.7796357 1.8135181 1.8633490 1.8885573 1.9059382 1.9180054 1.9581204 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= 0.29167 0.13636 0.24444 2013 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141603 -6.5141428 -6.5141323 -6.5141299 -6.5119868 -6.5119846 -6.5116691 -6.5116681 -6.5045781 -6.5045685 -6.5045235 -6.5044850 -5.7618839 -5.7618819 -3.3042823 -3.3042806 -3.2771775 -3.2771764 -3.2564617 -3.2564611 -1.5131630 -1.5130239 -1.5103165 -1.5096715 -1.5068104 -1.5062173 -1.5058562 -1.5057646 -1.5035389 -1.5033227 -1.5029269 -1.5026455 -1.5025447 -1.5021001 -1.5015942 -1.5013031 -1.4991188 -1.4986762 -1.4969780 -1.4965877 -0.2302010 -0.1266363 -0.0582967 -0.0201415 0.2557114 0.2947020 0.3302731 0.3995757 0.4375687 0.4526945 0.4594457 0.4805677 0.4887029 0.5036536 0.5185479 0.5229409 0.5487240 0.5582195 0.6495896 0.6949971 0.7171185 0.7311906 0.7746431 0.8248642 0.8515951 0.9063479 1.0253699 1.0746352 1.1143471 1.1212734 1.1838151 1.1975587 1.3038027 1.3117730 1.3963820 1.4175182 1.4469970 1.4593479 1.5443208 1.5875811 1.6134868 1.6409781 1.6685097 1.7086600 1.7197682 1.7351829 1.7603420 1.7754811 1.8328606 1.8500782 1.8734937 1.9176075 1.9543995 1.9747690 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.26667 2014 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141730 -6.5141524 -6.5141380 -6.5141363 -6.5119849 -6.5119808 -6.5116696 -6.5116668 -6.5045755 -6.5045657 -6.5045184 -6.5044843 -5.7618790 -5.7618772 -3.3043666 -3.3043646 -3.2771696 -3.2771681 -3.2564541 -3.2564535 -1.5127937 -1.5126792 -1.5104868 -1.5098797 -1.5069857 -1.5063441 -1.5052228 -1.5051451 -1.5036688 -1.5034964 -1.5030376 -1.5027848 -1.5025052 -1.5020506 -1.5013459 -1.5011043 -1.4990408 -1.4986624 -1.4969711 -1.4965961 -0.2186424 -0.1172492 -0.0476738 -0.0112415 0.2660122 0.2994142 0.3336158 0.3755910 0.4326663 0.4495104 0.4531544 0.4747404 0.4811541 0.5030730 0.5127297 0.5196886 0.5486695 0.5528702 0.6490916 0.6811334 0.7130309 0.7146815 0.7737466 0.8279117 0.8579515 0.8954817 1.0180541 1.0581278 1.1036550 1.1102470 1.1808279 1.2044816 1.2934070 1.3112190 1.3787003 1.3991331 1.4177455 1.4575591 1.5312843 1.5926568 1.6216295 1.6369668 1.6681791 1.7126472 1.7284696 1.7405697 1.7776517 1.7908207 1.8342558 1.8513854 1.8704039 1.9382572 1.9800653 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)) : 0.070 4942.120 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 = 0.3 K= 0.29167 0.13636 0.28889 2015 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141763 -6.5141639 -6.5141517 -6.5141468 -6.5119840 -6.5119796 -6.5116690 -6.5116664 -6.5045764 -6.5045638 -6.5045149 -6.5044847 -5.7618742 -5.7618725 -3.3044510 -3.3044482 -3.2771618 -3.2771604 -3.2564472 -3.2564465 -1.5124659 -1.5122853 -1.5106505 -1.5100975 -1.5071201 -1.5065308 -1.5046865 -1.5046207 -1.5038079 -1.5036325 -1.5032568 -1.5030000 -1.5024704 -1.5020449 -1.5010846 -1.5008373 -1.4989908 -1.4986450 -1.4969538 -1.4966451 -0.2062189 -0.1074477 -0.0363932 -0.0020855 0.2761817 0.3018631 0.3359945 0.3532825 0.4277307 0.4377017 0.4519463 0.4678439 0.4727077 0.5032777 0.5066157 0.5158395 0.5449741 0.5521847 0.6496545 0.6709711 0.6997570 0.7142372 0.7712626 0.8311481 0.8647675 0.8826525 1.0114232 1.0399977 1.0978423 1.1019308 1.1777822 1.2128338 1.2800228 1.3093475 1.3673978 1.3790575 1.3912841 1.4573357 1.5119396 1.5726388 1.6124506 1.6542444 1.6776581 1.6987237 1.7342312 1.7616840 1.7794313 1.8041577 1.8354842 1.8679370 1.8872072 1.9667218 1.9931577 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)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.31111 2016 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141900 -6.5141755 -6.5141643 -6.5141606 -6.5119855 -6.5119806 -6.5116683 -6.5116653 -6.5045769 -6.5045603 -6.5045125 -6.5044837 -5.7618696 -5.7618681 -3.3045318 -3.3045294 -3.2771544 -3.2771533 -3.2564401 -3.2564400 -1.5121642 -1.5119814 -1.5108149 -1.5104093 -1.5073028 -1.5067290 -1.5043683 -1.5040982 -1.5039453 -1.5036319 -1.5034521 -1.5031536 -1.5024257 -1.5020218 -1.5008203 -1.5005743 -1.4989491 -1.4985864 -1.4969497 -1.4966485 -0.1929917 -0.0974232 -0.0245760 0.0070863 0.2832447 0.3020449 0.3344303 0.3379692 0.4198180 0.4273794 0.4470945 0.4587986 0.4683304 0.5004396 0.5042875 0.5116923 0.5407866 0.5529550 0.6508189 0.6641559 0.6903907 0.7155932 0.7674110 0.8343252 0.8626465 0.8776486 1.0036809 1.0258670 1.0913018 1.0983481 1.1751779 1.2217615 1.2649072 1.3023592 1.3531530 1.3625421 1.3780812 1.4526419 1.4994257 1.5480392 1.5942006 1.6498339 1.6694991 1.7301939 1.7354053 1.7586639 1.7739171 1.8165776 1.8539937 1.9004534 1.9110751 1.9834372 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= 0.29167 0.13636 0.33333 2017 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141992 -6.5141887 -6.5141733 -6.5141663 -6.5119845 -6.5119797 -6.5116689 -6.5116653 -6.5045775 -6.5045594 -6.5045090 -6.5044822 -5.7618652 -5.7618638 -3.3046086 -3.3046054 -3.2771471 -3.2771461 -3.2564337 -3.2564335 -1.5119168 -1.5117127 -1.5109248 -1.5105923 -1.5074551 -1.5069669 -1.5043001 -1.5040948 -1.5038357 -1.5035556 -1.5033346 -1.5030951 -1.5023709 -1.5019966 -1.5005635 -1.5003250 -1.4988972 -1.4985676 -1.4969492 -1.4966464 -0.1790378 -0.0874421 -0.0123852 0.0159580 0.2782035 0.3066903 0.3228909 0.3370036 0.4052181 0.4233535 0.4388768 0.4496934 0.4680316 0.4954391 0.5042854 0.5080127 0.5373189 0.5537458 0.6521703 0.6600998 0.6848823 0.7172494 0.7629899 0.8362155 0.8483258 0.8848640 0.9928228 1.0198702 1.0820485 1.0996991 1.1733189 1.2299191 1.2468359 1.2938949 1.3295538 1.3525903 1.3805055 1.4412130 1.4976923 1.5232274 1.5727113 1.6283262 1.6730505 1.7146536 1.7432597 1.7664275 1.7914145 1.8163228 1.8957193 1.9184859 1.9457791 1.9941933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.35556 2018 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142096 -6.5141978 -6.5141808 -6.5141766 -6.5119853 -6.5119805 -6.5116696 -6.5116664 -6.5045791 -6.5045594 -6.5045064 -6.5044832 -5.7618612 -5.7618600 -3.3046792 -3.3046767 -3.2771407 -3.2771399 -3.2564283 -3.2564278 -1.5117607 -1.5115093 -1.5110111 -1.5107437 -1.5076029 -1.5071768 -1.5044082 -1.5042701 -1.5039184 -1.5037256 -1.5028311 -1.5027959 -1.5023401 -1.5019848 -1.5003035 -1.5000723 -1.4988602 -1.4985630 -1.4969460 -1.4966831 -0.1644624 -0.0778815 -0.0000481 0.0241369 0.2645476 0.3086718 0.3200889 0.3347121 0.3889349 0.4210406 0.4310033 0.4423177 0.4693255 0.4909651 0.5020211 0.5064059 0.5347319 0.5543265 0.6533330 0.6582035 0.6826053 0.7181036 0.7590230 0.8279785 0.8418862 0.8926105 0.9829445 1.0186568 1.0737340 1.1024156 1.1720161 1.2213789 1.2420603 1.2818991 1.3118561 1.3464994 1.3849559 1.4304085 1.4963248 1.5056568 1.5505550 1.6036006 1.6811635 1.6923804 1.7245237 1.7793611 1.8064753 1.8426741 1.9222283 1.9501584 1.9622467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.29167 0.13636 0.37778 2019 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142128 -6.5142127 -6.5141867 -6.5141838 -6.5119841 -6.5119794 -6.5116682 -6.5116669 -6.5045792 -6.5045604 -6.5045036 -6.5044803 -5.7618576 -5.7618564 -3.3047423 -3.3047401 -3.2771346 -3.2771340 -3.2564230 -3.2564225 -1.5117255 -1.5113464 -1.5110534 -1.5107479 -1.5076695 -1.5073768 -1.5045115 -1.5044233 -1.5040686 -1.5039090 -1.5024809 -1.5024061 -1.5021710 -1.5019199 -1.5000530 -1.4998309 -1.4987956 -1.4985509 -1.4969360 -1.4966556 -0.1494070 -0.0692684 0.0121261 0.0311962 0.2504078 0.2997648 0.3206481 0.3372085 0.3724279 0.4174535 0.4279198 0.4371132 0.4709503 0.4868798 0.4987161 0.5054191 0.5332762 0.5545682 0.6541503 0.6578536 0.6828461 0.7175271 0.7561077 0.8124430 0.8421005 0.8988421 0.9776147 1.0183699 1.0691739 1.1046787 1.1711484 1.1986483 1.2493470 1.2632731 1.3048756 1.3432160 1.3852429 1.4278593 1.4761087 1.5109853 1.5303515 1.5788957 1.6682545 1.6904840 1.7050376 1.7885466 1.8095036 1.8816357 1.9409052 1.9554939 1.9988475 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 90 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 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.13636 0.40000 2020 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142187 -6.5142137 -6.5141921 -6.5141885 -6.5119814 -6.5119793 -6.5116674 -6.5116648 -6.5045767 -6.5045599 -6.5045009 -6.5044786 -5.7618545 -5.7618534 -3.3047968 -3.3047942 -3.2771294 -3.2771288 -3.2564182 -3.2564175 -1.5117359 -1.5113772 -1.5109794 -1.5106183 -1.5077457 -1.5074890 -1.5046065 -1.5045226 -1.5041767 -1.5039769 -1.5023788 -1.5021217 -1.5018937 -1.5017469 -1.4997838 -1.4996193 -1.4987434 -1.4985251 -1.4968652 -1.4967083 -0.1340661 -0.0623127 0.0237186 0.0367823 0.2388819 0.2895604 0.3112567 0.3464170 0.3572494 0.4139376 0.4270648 0.4354895 0.4720373 0.4831543 0.4957935 0.5037137 0.5331160 0.5543389 0.6548317 0.6582779 0.6848682 0.7158230 0.7537747 0.7974531 0.8424583 0.9024786 0.9772371 1.0180659 1.0704010 1.1047670 1.1691683 1.1770996 1.2403895 1.2595443 1.3017475 1.3416209 1.3839324 1.4302493 1.4595349 1.5056443 1.5262965 1.5551074 1.6441505 1.6826380 1.7033710 1.7919373 1.8165266 1.9080072 1.9546800 1.9650795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.42222 2021 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142188 -6.5141947 -6.5141916 -6.5119787 -6.5119781 -6.5116657 -6.5116631 -6.5045748 -6.5045584 -6.5044970 -6.5044766 -5.7618517 -5.7618509 -3.3048414 -3.3048390 -3.2771249 -3.2771241 -3.2564141 -3.2564130 -1.5117657 -1.5114388 -1.5108422 -1.5105177 -1.5077541 -1.5075914 -1.5046456 -1.5045731 -1.5042273 -1.5040851 -1.5023096 -1.5020123 -1.5015908 -1.5014859 -1.4995805 -1.4994480 -1.4986739 -1.4985068 -1.4968400 -1.4967083 -0.1187066 -0.0578930 0.0341799 0.0407927 0.2311337 0.2799853 0.2994550 0.3372072 0.3618684 0.4120784 0.4247174 0.4378465 0.4716226 0.4801973 0.4936679 0.5014407 0.5341329 0.5535375 0.6555427 0.6589073 0.6879777 0.7139647 0.7510706 0.7839813 0.8436721 0.9029613 0.9798445 1.0199903 1.0769491 1.1019781 1.1498785 1.1734149 1.2225704 1.2680835 1.2949914 1.3448920 1.3832033 1.4281268 1.4510116 1.4951803 1.5288089 1.5394664 1.6204547 1.6633571 1.7143299 1.7892622 1.8281140 1.9135004 1.9624088 1.9904345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5546.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.44444 2022 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142239 -6.5142236 -6.5141978 -6.5141942 -6.5119803 -6.5119758 -6.5116652 -6.5116623 -6.5045751 -6.5045589 -6.5044955 -6.5044767 -5.7618497 -5.7618490 -3.3048765 -3.3048739 -3.2771219 -3.2771211 -3.2564113 -3.2564109 -1.5117431 -1.5115459 -1.5107408 -1.5104306 -1.5077915 -1.5076732 -1.5047101 -1.5046534 -1.5043046 -1.5041817 -1.5022840 -1.5019701 -1.5013372 -1.5012633 -1.4994180 -1.4993216 -1.4986545 -1.4984709 -1.4968386 -1.4967201 -0.1037010 -0.0568895 0.0425797 0.0437275 0.2272627 0.2715713 0.2893635 0.3215829 0.3732199 0.4110646 0.4224722 0.4408320 0.4697096 0.4781354 0.4925912 0.4990732 0.5359632 0.5521500 0.6562303 0.6594856 0.6915000 0.7127247 0.7479514 0.7722569 0.8465958 0.9003815 0.9829515 1.0268167 1.0857640 1.0985347 1.1277504 1.1685101 1.2142500 1.2720365 1.2884321 1.3541541 1.3782057 1.4280287 1.4402171 1.4979974 1.5085595 1.5490337 1.5979119 1.6448701 1.7258853 1.7831238 1.8415512 1.9070088 1.9748921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.46667 2023 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142307 -6.5142280 -6.5142042 -6.5142012 -6.5119820 -6.5119765 -6.5116680 -6.5116646 -6.5045758 -6.5045603 -6.5044988 -6.5044779 -5.7618484 -5.7618479 -3.3049004 -3.3048986 -3.2771203 -3.2771194 -3.2564101 -3.2564092 -1.5117990 -1.5116400 -1.5106794 -1.5104283 -1.5078584 -1.5077736 -1.5047584 -1.5047298 -1.5044001 -1.5043324 -1.5022749 -1.5019743 -1.5011956 -1.5011185 -1.4993358 -1.4992629 -1.4986393 -1.4984885 -1.4968646 -1.4967726 -0.0895651 -0.0598596 0.0449041 0.0492951 0.2264444 0.2640976 0.2844308 0.3075036 0.3832804 0.4096267 0.4214897 0.4421587 0.4684261 0.4761047 0.4925693 0.4969838 0.5381458 0.5503688 0.6567632 0.6599064 0.6947280 0.7121367 0.7457568 0.7624910 0.8508412 0.8958924 0.9854637 1.0382020 1.0861396 1.1042740 1.1090962 1.1551437 1.2188346 1.2606868 1.2945891 1.3634426 1.3720546 1.4238168 1.4368932 1.4875270 1.5114595 1.5569843 1.5796421 1.6283248 1.7372118 1.7750206 1.8555848 1.8961570 1.9877895 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 89 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 1093.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.13636 0.48889 2024 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142324 -6.5142057 -6.5142036 -6.5119826 -6.5119772 -6.5116730 -6.5116649 -6.5045777 -6.5045632 -6.5045018 -6.5044786 -5.7618477 -5.7618474 -3.3049122 -3.3049111 -3.2771195 -3.2771189 -3.2564098 -3.2564090 -1.5118251 -1.5116746 -1.5106584 -1.5104197 -1.5078996 -1.5078262 -1.5048105 -1.5047873 -1.5044476 -1.5043922 -1.5022714 -1.5019901 -1.5011184 -1.5010491 -1.4992975 -1.4992405 -1.4986227 -1.4985363 -1.4968435 -1.4968312 -0.0770050 -0.0667271 0.0457292 0.0525682 0.2270016 0.2589894 0.2852116 0.2970768 0.3899654 0.4077053 0.4216123 0.4418115 0.4688523 0.4741408 0.4931503 0.4954566 0.5398895 0.5488438 0.6570532 0.6601248 0.6967959 0.7118237 0.7457138 0.7557856 0.8543763 0.8920764 0.9869667 1.0502769 1.0793988 1.0955923 1.1199170 1.1387684 1.2305367 1.2452767 1.3016393 1.3578780 1.3831578 1.4080827 1.4509195 1.4682547 1.5287060 1.5473106 1.5778988 1.6165763 1.7466107 1.7671284 1.8696480 1.8834117 1.9987771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 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= 0.29167 0.18182 0.00000 2025 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140950 -6.5140666 -6.5140562 -6.5120000 -6.5119869 -6.5116803 -6.5116739 -6.5045875 -6.5045808 -6.5045520 -6.5044888 -5.7619176 -5.7619146 -3.3037000 -3.3036942 -3.2772325 -3.2772317 -3.2565120 -3.2565113 -1.5163312 -1.5160406 -1.5103189 -1.5100937 -1.5087913 -1.5080763 -1.5056073 -1.5050445 -1.5037627 -1.5033172 -1.5027935 -1.5020752 -1.5020072 -1.5018636 -1.5013027 -1.5011585 -1.4994228 -1.4990166 -1.4970564 -1.4965929 -0.2890895 -0.1816724 -0.1251525 -0.0719156 0.2012678 0.2622426 0.3039514 0.4319288 0.4712115 0.4942846 0.5033028 0.5046860 0.5048551 0.5154074 0.5258776 0.5353018 0.5482692 0.5596963 0.7576547 0.7737660 0.7926410 0.8027231 0.9063779 0.9450582 0.9617416 1.0180262 1.0190903 1.1267846 1.1446640 1.1495675 1.2097252 1.2586788 1.3092094 1.3701109 1.3933678 1.4134495 1.4422034 1.4581971 1.5224528 1.5398769 1.5494271 1.5943867 1.6580602 1.6720898 1.6810996 1.7154898 1.7707019 1.8055964 1.8078930 1.8313024 1.8620686 1.8889198 1.9150959 1.9288951 1.9516753 1.9731915 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.02222 2026 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140866 -6.5140653 -6.5140552 -6.5119975 -6.5119837 -6.5116794 -6.5116718 -6.5045862 -6.5045786 -6.5045497 -6.5044871 -5.7619172 -5.7619142 -3.3037053 -3.3036992 -3.2772320 -3.2772305 -3.2565112 -3.2565104 -1.5163029 -1.5159373 -1.5102508 -1.5100376 -1.5087318 -1.5080385 -1.5055543 -1.5050418 -1.5037415 -1.5032768 -1.5027756 -1.5020667 -1.5019529 -1.5018969 -1.5012731 -1.5011580 -1.4993892 -1.4990003 -1.4970432 -1.4965660 -0.2885670 -0.1812111 -0.1246452 -0.0714638 0.2017781 0.2626795 0.3042882 0.4321059 0.4705864 0.4948325 0.5011188 0.5040465 0.5069666 0.5149938 0.5261601 0.5352173 0.5485090 0.5599356 0.7576252 0.7733360 0.7928123 0.7988052 0.9058893 0.9397075 0.9542574 1.0117151 1.0210363 1.1282584 1.1505271 1.1516546 1.2155020 1.2595789 1.3143315 1.3612206 1.3930369 1.4079817 1.4392839 1.4600508 1.5167424 1.5420945 1.5655745 1.5997883 1.6479233 1.6713462 1.6866002 1.7199514 1.7712031 1.7918141 1.8023269 1.8256400 1.8763582 1.8822034 1.9212247 1.9282827 1.9525625 1.9858260 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)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.04444 2027 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140906 -6.5140686 -6.5140600 -6.5119977 -6.5119860 -6.5116804 -6.5116737 -6.5045870 -6.5045803 -6.5045494 -6.5044874 -5.7619163 -5.7619132 -3.3037231 -3.3037171 -3.2772307 -3.2772290 -3.2565100 -3.2565090 -1.5162153 -1.5158663 -1.5101315 -1.5099511 -1.5088202 -1.5081067 -1.5056013 -1.5051040 -1.5037195 -1.5032741 -1.5027664 -1.5020686 -1.5020075 -1.5019548 -1.5013541 -1.5012152 -1.4993842 -1.4989956 -1.4970681 -1.4965701 -0.2870005 -0.1798294 -0.1231247 -0.0701116 0.2033055 0.2639843 0.3052909 0.4326255 0.4688602 0.4962601 0.4979259 0.5029292 0.5090937 0.5139175 0.5268684 0.5349152 0.5489604 0.5607575 0.7569677 0.7708675 0.7898472 0.7933426 0.9028159 0.9260908 0.9361287 0.9947876 1.0248340 1.1307684 1.1553196 1.1686457 1.2312185 1.2627994 1.3269644 1.3380944 1.3900397 1.3981378 1.4331340 1.4552048 1.5265345 1.5553923 1.5702600 1.6168705 1.6421227 1.6729894 1.6895638 1.7220566 1.7613910 1.7785271 1.7872708 1.8245078 1.8633177 1.8956293 1.9243414 1.9399008 1.9624595 1.9944675 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)) : 0.170 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= 0.29167 0.18182 0.06667 2028 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140937 -6.5140693 -6.5140680 -6.5119973 -6.5119890 -6.5116790 -6.5116730 -6.5045852 -6.5045795 -6.5045487 -6.5044878 -5.7619146 -5.7619116 -3.3037523 -3.3037459 -3.2772279 -3.2772268 -3.2565076 -3.2565060 -1.5160700 -1.5156805 -1.5099214 -1.5097968 -1.5089231 -1.5082104 -1.5056270 -1.5051619 -1.5036598 -1.5032242 -1.5027482 -1.5020727 -1.5020594 -1.5020076 -1.5014233 -1.5012655 -1.4993542 -1.4989832 -1.4970783 -1.4965695 -0.2843919 -0.1775313 -0.1205938 -0.0678635 0.2058445 0.2661414 0.3069363 0.4334637 0.4663449 0.4944391 0.4981788 0.5011971 0.5104514 0.5128045 0.5277627 0.5342941 0.5490478 0.5623394 0.7510337 0.7654696 0.7839852 0.7941287 0.8896016 0.9077559 0.9200940 0.9709064 1.0284649 1.1331277 1.1585561 1.1954796 1.2487062 1.2721796 1.3083466 1.3423992 1.3747798 1.3842712 1.4389610 1.4543325 1.5393223 1.5619750 1.5724094 1.6303690 1.6570791 1.6762420 1.6917255 1.7114346 1.7392002 1.7714908 1.7807306 1.8214456 1.8577790 1.8993969 1.9270139 1.9495510 1.9806473 1.9996583 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 95 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 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.08889 2029 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5140979 -6.5140762 -6.5140732 -6.5119972 -6.5119892 -6.5116773 -6.5116729 -6.5045830 -6.5045781 -6.5045463 -6.5044886 -5.7619124 -5.7619094 -3.3037919 -3.3037863 -3.2772240 -3.2772230 -3.2565041 -3.2565024 -1.5158291 -1.5154451 -1.5096813 -1.5095130 -1.5090302 -1.5083492 -1.5057338 -1.5052254 -1.5035855 -1.5031472 -1.5027156 -1.5021521 -1.5020815 -1.5020186 -1.5015246 -1.5013355 -1.4993478 -1.4989390 -1.4970649 -1.4965734 -0.2807447 -0.1743252 -0.1170581 -0.0647295 0.2093828 0.2691215 0.3091848 0.4345781 0.4632967 0.4908608 0.4982532 0.5006762 0.5098360 0.5129041 0.5285344 0.5332408 0.5484429 0.5645838 0.7340043 0.7641218 0.7825104 0.7950947 0.8655697 0.8816282 0.9165986 0.9432728 1.0315139 1.1352226 1.1600052 1.2253717 1.2563633 1.2806617 1.2947471 1.3309509 1.3602650 1.3869768 1.4412876 1.4777545 1.5200378 1.5678359 1.5974674 1.6336053 1.6625663 1.6759113 1.6988693 1.7027836 1.7264613 1.7699439 1.7808744 1.7994933 1.8800073 1.8917113 1.9286839 1.9519611 1.9909085 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)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.11111 2030 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141159 -6.5141022 -6.5140818 -6.5140780 -6.5119962 -6.5119886 -6.5116765 -6.5116726 -6.5045819 -6.5045768 -6.5045438 -6.5044886 -5.7619095 -5.7619066 -3.3038408 -3.3038362 -3.2772193 -3.2772183 -3.2564998 -3.2564982 -1.5155402 -1.5151615 -1.5093158 -1.5092622 -1.5090031 -1.5084562 -1.5058276 -1.5053256 -1.5034949 -1.5030836 -1.5026916 -1.5022365 -1.5021359 -1.5019744 -1.5016395 -1.5014338 -1.4993227 -1.4989123 -1.4970598 -1.4965751 -0.2760638 -0.1702230 -0.1125254 -0.0607238 0.2139034 0.2728817 0.3119754 0.4359054 0.4598722 0.4872162 0.4951095 0.5021943 0.5083536 0.5128049 0.5285357 0.5321162 0.5473300 0.5670174 0.7134881 0.7647452 0.7811603 0.7959291 0.8397182 0.8539354 0.9101924 0.9200466 1.0340016 1.1367961 1.1585030 1.2345456 1.2623722 1.2777637 1.2990483 1.3075952 1.3627716 1.3978262 1.4559426 1.4894627 1.5125528 1.5697285 1.6121711 1.6333667 1.6473182 1.6692087 1.6996598 1.7101034 1.7324532 1.7723742 1.7836537 1.7904073 1.8797844 1.9051790 1.9327415 1.9526859 1.9839956 1.9923041 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= 0.29167 0.18182 0.13333 2031 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141192 -6.5141126 -6.5140876 -6.5140831 -6.5119959 -6.5119913 -6.5116764 -6.5116719 -6.5045815 -6.5045755 -6.5045446 -6.5044905 -5.7619061 -5.7619034 -3.3038993 -3.3038953 -3.2772135 -3.2772130 -3.2564949 -3.2564939 -1.5152123 -1.5148401 -1.5094004 -1.5089039 -1.5086803 -1.5085552 -1.5059369 -1.5054340 -1.5033977 -1.5030311 -1.5026880 -1.5023714 -1.5022019 -1.5019367 -1.5017819 -1.5015908 -1.4993005 -1.4988799 -1.4970851 -1.4966138 -0.2703565 -0.1652413 -0.1070069 -0.0558675 0.2193828 0.2773585 0.3152224 0.4373526 0.4561653 0.4833865 0.4907315 0.5026807 0.5068327 0.5108838 0.5273558 0.5317530 0.5461951 0.5690162 0.6941581 0.7652463 0.7757069 0.7953551 0.8181591 0.8284838 0.8827412 0.9188123 1.0358594 1.1372222 1.1520309 1.2214797 1.2561857 1.2662974 1.2917565 1.3241473 1.3788067 1.4086220 1.4599753 1.4944670 1.5249071 1.5743034 1.5985951 1.6267250 1.6415784 1.6677516 1.6985255 1.7176209 1.7457289 1.7635410 1.7786187 1.8223554 1.8767236 1.9079049 1.9420283 1.9579506 1.9710000 1.9816535 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.15556 2032 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141244 -6.5141178 -6.5140977 -6.5140922 -6.5119957 -6.5119907 -6.5116741 -6.5116711 -6.5045806 -6.5045728 -6.5045421 -6.5044905 -5.7619022 -5.7618997 -3.3039656 -3.3039619 -3.2772072 -3.2772067 -3.2564886 -3.2564881 -1.5147702 -1.5145221 -1.5095679 -1.5089000 -1.5083203 -1.5082238 -1.5060712 -1.5055416 -1.5033130 -1.5029914 -1.5026659 -1.5025049 -1.5022107 -1.5018988 -1.5018704 -1.5017283 -1.4992656 -1.4988277 -1.4970758 -1.4966202 -0.2636323 -0.1594034 -0.1005169 -0.0501884 0.2257890 0.2824611 0.3188109 0.4387564 0.4522433 0.4786467 0.4846734 0.5015134 0.5028624 0.5091123 0.5265058 0.5314437 0.5454493 0.5699449 0.6780795 0.7598797 0.7657917 0.7869665 0.8068490 0.8122455 0.8566886 0.9193570 1.0367772 1.1339541 1.1411876 1.2114646 1.2304413 1.2478622 1.2899811 1.3642250 1.3810737 1.4195464 1.4600447 1.5061111 1.5240104 1.5816373 1.5839783 1.6271605 1.6362192 1.6735100 1.6865320 1.7251976 1.7584585 1.7683132 1.7769130 1.8594283 1.8812328 1.8972930 1.9381428 1.9530348 1.9737026 1.9812188 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)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.17778 2033 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141345 -6.5141294 -6.5141077 -6.5141031 -6.5119915 -6.5119865 -6.5116722 -6.5116708 -6.5045804 -6.5045706 -6.5045376 -6.5044896 -5.7618980 -5.7618956 -3.3040392 -3.3040355 -3.2771998 -3.2771996 -3.2564828 -3.2564819 -1.5144214 -1.5141678 -1.5097222 -1.5090667 -1.5078224 -1.5077039 -1.5062406 -1.5056839 -1.5032654 -1.5029856 -1.5027677 -1.5025845 -1.5021504 -1.5021231 -1.5018614 -1.5017487 -1.4992271 -1.4987723 -1.4970489 -1.4965910 -0.2559037 -0.1527396 -0.0930749 -0.0437254 0.2330763 0.2880567 0.3225855 0.4396049 0.4482939 0.4694581 0.4782099 0.4959033 0.5002665 0.5084810 0.5262269 0.5303587 0.5452606 0.5692389 0.6660688 0.7418325 0.7547707 0.7761676 0.7958177 0.8102300 0.8396562 0.9194675 1.0361075 1.1199235 1.1346710 1.2009186 1.2042086 1.2329392 1.2948217 1.3657868 1.4058031 1.4255185 1.4681615 1.4940099 1.5156611 1.5751216 1.6045142 1.6283531 1.6343811 1.6758082 1.6911863 1.7254769 1.7511965 1.7711875 1.8078442 1.8702831 1.8875414 1.9058388 1.9317030 1.9348221 1.9836118 1.9922130 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= 0.29167 0.18182 0.20000 2034 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141439 -6.5141299 -6.5141187 -6.5141157 -6.5119904 -6.5119856 -6.5116719 -6.5116708 -6.5045811 -6.5045691 -6.5045346 -6.5044895 -5.7618934 -5.7618913 -3.3041167 -3.3041146 -3.2771928 -3.2771922 -3.2564762 -3.2564755 -1.5140036 -1.5138101 -1.5099128 -1.5092664 -1.5072645 -1.5071687 -1.5063914 -1.5057916 -1.5033193 -1.5030097 -1.5028231 -1.5026770 -1.5022720 -1.5020141 -1.5019864 -1.5016404 -1.4991860 -1.4987267 -1.4970371 -1.4966091 -0.2471867 -0.1452906 -0.0847076 -0.0365311 0.2411816 0.2939455 0.3263418 0.4370748 0.4455785 0.4549476 0.4726634 0.4901546 0.4984098 0.5070893 0.5254317 0.5283564 0.5456067 0.5666172 0.6579836 0.7235745 0.7363499 0.7693634 0.7803213 0.8139052 0.8350121 0.9184326 1.0328902 1.1035242 1.1273456 1.1719415 1.1948718 1.2278805 1.3015149 1.3473624 1.4206955 1.4463009 1.4592167 1.4733930 1.5075815 1.5853574 1.6082845 1.6345732 1.6405269 1.6807949 1.7096342 1.7310537 1.7392378 1.7793334 1.8267469 1.8658654 1.8904750 1.9078459 1.9251263 1.9476758 1.9949648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.22222 2035 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141531 -6.5141366 -6.5141258 -6.5141228 -6.5119893 -6.5119842 -6.5116713 -6.5116691 -6.5045791 -6.5045665 -6.5045313 -6.5044890 -5.7618887 -5.7618867 -3.3041985 -3.3041966 -3.2771850 -3.2771844 -3.2564688 -3.2564685 -1.5135814 -1.5134201 -1.5101009 -1.5094729 -1.5067975 -1.5065690 -1.5063749 -1.5059182 -1.5034469 -1.5031346 -1.5027965 -1.5027047 -1.5024161 -1.5020336 -1.5018261 -1.5015041 -1.4991422 -1.4986970 -1.4970343 -1.4966049 -0.2375026 -0.1371106 -0.0754483 -0.0286766 0.2500054 0.2998087 0.3298210 0.4239218 0.4431311 0.4462935 0.4663868 0.4851009 0.4961288 0.5045291 0.5224623 0.5262812 0.5463296 0.5624414 0.6531369 0.7067582 0.7210463 0.7503967 0.7758233 0.8190928 0.8373772 0.9154942 1.0264421 1.0890721 1.1176710 1.1450528 1.1851658 1.2298173 1.3082688 1.3297217 1.4226822 1.4331855 1.4467668 1.4557424 1.5240796 1.5806218 1.6133459 1.6374602 1.6552758 1.7091384 1.7125438 1.7324291 1.7470007 1.7895293 1.8184875 1.8682785 1.8884046 1.9036430 1.9300679 1.9735539 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= 0.29167 0.18182 0.24444 2036 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141617 -6.5141457 -6.5141324 -6.5141308 -6.5119851 -6.5119830 -6.5116703 -6.5116672 -6.5045777 -6.5045643 -6.5045250 -6.5044882 -5.7618839 -5.7618820 -3.3042827 -3.3042809 -3.2771771 -3.2771762 -3.2564616 -3.2564613 -1.5131831 -1.5130354 -1.5102752 -1.5096723 -1.5068063 -1.5062829 -1.5058740 -1.5057582 -1.5035596 -1.5033072 -1.5028565 -1.5026563 -1.5026045 -1.5020345 -1.5016024 -1.5013165 -1.4990780 -1.4986465 -1.4970174 -1.4966102 -0.2268787 -0.1282724 -0.0653422 -0.0202580 0.2593750 0.3051004 0.3327258 0.4027257 0.4375053 0.4464320 0.4589402 0.4800116 0.4918027 0.5019463 0.5174007 0.5238674 0.5471789 0.5577721 0.6506975 0.6916082 0.7118498 0.7299468 0.7738363 0.8250619 0.8429061 0.9098426 1.0174501 1.0756136 1.1074547 1.1226522 1.1763383 1.2348358 1.3091903 1.3198780 1.4073543 1.4156715 1.4238378 1.4453070 1.5346625 1.5851382 1.6093887 1.6408169 1.6824661 1.7051553 1.7326914 1.7488270 1.7580393 1.7825491 1.8322022 1.8513083 1.8744432 1.9133303 1.9632237 1.9890345 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)) : 0.170 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= 0.29167 0.18182 0.26667 2037 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141693 -6.5141530 -6.5141397 -6.5141375 -6.5119850 -6.5119819 -6.5116697 -6.5116675 -6.5045778 -6.5045613 -6.5045224 -6.5044882 -5.7618790 -5.7618772 -3.3043675 -3.3043643 -3.2771699 -3.2771685 -3.2564547 -3.2564538 -1.5128045 -1.5126561 -1.5104530 -1.5098805 -1.5069647 -1.5063940 -1.5052361 -1.5051917 -1.5037020 -1.5034717 -1.5030628 -1.5027830 -1.5025695 -1.5020357 -1.5013516 -1.5010936 -1.4990252 -1.4986375 -1.4970165 -1.4966174 -0.2153504 -0.1188739 -0.0544494 -0.0114060 0.2689164 0.3088608 0.3348220 0.3803160 0.4325446 0.4438050 0.4527097 0.4744400 0.4839056 0.5008871 0.5114694 0.5204980 0.5477670 0.5538388 0.6499510 0.6792557 0.7076588 0.7125651 0.7711601 0.8314061 0.8502206 0.9008627 1.0078869 1.0602007 1.0978291 1.1076018 1.1680960 1.2412977 1.2988148 1.3209081 1.3832598 1.3922129 1.4081395 1.4419737 1.5190998 1.5785236 1.6349121 1.6429457 1.6881750 1.7161805 1.7366510 1.7512736 1.7768155 1.7989349 1.8311033 1.8424496 1.8743726 1.9316777 1.9911657 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.28889 2038 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141802 -6.5141657 -6.5141506 -6.5141476 -6.5119841 -6.5119809 -6.5116697 -6.5116670 -6.5045785 -6.5045594 -6.5045189 -6.5044869 -5.7618742 -5.7618726 -3.3044511 -3.3044483 -3.2771622 -3.2771604 -3.2564475 -3.2564470 -1.5124758 -1.5123191 -1.5106262 -1.5101148 -1.5071369 -1.5065772 -1.5047228 -1.5046392 -1.5038526 -1.5036087 -1.5032626 -1.5029838 -1.5024961 -1.5020209 -1.5011018 -1.5008690 -1.4989741 -1.4986071 -1.4970061 -1.4966252 -0.2029647 -0.1090495 -0.0428513 -0.0023000 0.2775718 0.3097438 0.3361077 0.3598685 0.4258811 0.4361242 0.4508001 0.4684847 0.4739037 0.5008129 0.5057279 0.5163236 0.5471230 0.5518391 0.6502904 0.6701495 0.6993035 0.7069127 0.7674926 0.8377046 0.8586762 0.8884733 0.9994533 1.0426487 1.0894225 1.0991149 1.1609362 1.2483008 1.2873047 1.3158791 1.3621996 1.3708782 1.3961841 1.4399409 1.5032053 1.5558578 1.6353791 1.6711012 1.6936254 1.7128519 1.7256288 1.7745463 1.7820895 1.8151378 1.8203418 1.8622491 1.8865784 1.9636176 1.9990824 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= 0.29167 0.18182 0.31111 2039 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141782 -6.5141646 -6.5141587 -6.5119877 -6.5119825 -6.5116707 -6.5116672 -6.5045802 -6.5045590 -6.5045181 -6.5044884 -5.7618696 -5.7618682 -3.3045322 -3.3045300 -3.2771547 -3.2771536 -3.2564412 -3.2564407 -1.5121933 -1.5119981 -1.5107946 -1.5104150 -1.5073112 -1.5067704 -1.5043999 -1.5041075 -1.5039822 -1.5036430 -1.5035380 -1.5031698 -1.5024512 -1.5020288 -1.5008478 -1.5006167 -1.4989437 -1.4985910 -1.4970138 -1.4966880 -0.1897820 -0.0989827 -0.0306576 0.0068202 0.2815657 0.3085924 0.3365867 0.3437741 0.4138635 0.4312833 0.4477940 0.4610823 0.4666664 0.4992399 0.5024945 0.5118207 0.5449044 0.5518615 0.6512185 0.6640588 0.6904039 0.7082460 0.7630841 0.8433974 0.8676293 0.8734021 0.9926070 1.0260924 1.0812253 1.0949839 1.1558727 1.2547805 1.2729944 1.3008829 1.3443943 1.3561886 1.3932683 1.4340712 1.4944043 1.5316222 1.6201579 1.6755652 1.6910394 1.7240481 1.7326177 1.7663007 1.7903718 1.8081916 1.8492336 1.8960216 1.9090524 1.9907011 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.33333 2040 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5141877 -6.5141767 -6.5141686 -6.5119873 -6.5119822 -6.5116683 -6.5116672 -6.5045811 -6.5045576 -6.5045144 -6.5044847 -5.7618652 -5.7618639 -3.3046084 -3.3046066 -3.2771473 -3.2771465 -3.2564345 -3.2564340 -1.5119549 -1.5117122 -1.5109427 -1.5106144 -1.5074367 -1.5069975 -1.5043356 -1.5041498 -1.5038251 -1.5036413 -1.5033718 -1.5031363 -1.5023906 -1.5020079 -1.5005653 -1.5003593 -1.4988994 -1.4985589 -1.4969957 -1.4966698 -0.1758834 -0.0889298 -0.0180198 0.0156402 0.2746616 0.3104903 0.3328207 0.3358370 0.3987379 0.4293657 0.4417146 0.4517258 0.4657087 0.4950460 0.5022749 0.5077786 0.5423590 0.5524234 0.6523099 0.6605177 0.6854595 0.7105686 0.7585856 0.8474579 0.8563508 0.8771092 0.9866818 1.0139093 1.0714067 1.0951596 1.1530857 1.2519402 1.2610731 1.2804971 1.3322181 1.3457465 1.3969318 1.4266023 1.4917509 1.5093677 1.6000936 1.6582970 1.6887719 1.7153429 1.7434413 1.7673276 1.8055037 1.8089827 1.8886612 1.9163410 1.9478721 1.9974292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.35556 2041 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142082 -6.5141972 -6.5141803 -6.5141768 -6.5119834 -6.5119809 -6.5116677 -6.5116661 -6.5045791 -6.5045557 -6.5045111 -6.5044827 -5.7618612 -5.7618600 -3.3046791 -3.3046765 -3.2771405 -3.2771400 -3.2564281 -3.2564279 -1.5117870 -1.5114573 -1.5110306 -1.5107077 -1.5075785 -1.5071907 -1.5044171 -1.5042662 -1.5039212 -1.5037578 -1.5028236 -1.5028022 -1.5023249 -1.5019725 -1.5002901 -1.5000707 -1.4988523 -1.4985458 -1.4969230 -1.4966649 -0.1613774 -0.0792497 -0.0051485 0.0237644 0.2608441 0.3084367 0.3295791 0.3339250 0.3831694 0.4274967 0.4363582 0.4438268 0.4671408 0.4910468 0.5006995 0.5055769 0.5400036 0.5529362 0.6532519 0.6589913 0.6837601 0.7128425 0.7549162 0.8372129 0.8509815 0.8856407 0.9812963 1.0078706 1.0613654 1.0984227 1.1516610 1.2291812 1.2539824 1.2669314 1.3244966 1.3392660 1.3994445 1.4263033 1.4789189 1.5030279 1.5787485 1.6332972 1.6899138 1.7047176 1.7241115 1.7746621 1.8149281 1.8433847 1.9148505 1.9500629 1.9674259 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.37778 2042 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142109 -6.5142046 -6.5141861 -6.5141809 -6.5119825 -6.5119811 -6.5116659 -6.5116651 -6.5045776 -6.5045526 -6.5045047 -6.5044806 -5.7618575 -5.7618564 -3.3047415 -3.3047397 -3.2771344 -3.2771337 -3.2564222 -3.2564220 -1.5117455 -1.5112600 -1.5111369 -1.5106949 -1.5076338 -1.5073423 -1.5045226 -1.5043920 -1.5040506 -1.5038948 -1.5024914 -1.5023803 -1.5021112 -1.5018898 -1.5000168 -1.4998219 -1.4987805 -1.4984982 -1.4968620 -1.4967106 -0.1464108 -0.0704442 0.0076606 0.0307535 0.2464493 0.2985428 0.3219547 0.3412732 0.3682786 0.4230768 0.4353696 0.4388680 0.4692001 0.4873144 0.4978035 0.5047648 0.5381464 0.5531998 0.6540274 0.6588121 0.6844918 0.7142581 0.7528999 0.8192757 0.8508285 0.8926659 0.9778263 1.0068593 1.0538146 1.1031059 1.1504612 1.2041000 1.2322342 1.2670024 1.3144698 1.3400656 1.3993903 1.4355851 1.4585741 1.5078952 1.5585920 1.6081782 1.6725213 1.7033355 1.7101797 1.7781417 1.8243770 1.8794738 1.9377680 1.9597135 1.9971399 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) : 0.1 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 15 699 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 90 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 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.18182 0.40000 2043 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142161 -6.5141919 -6.5141897 -6.5119817 -6.5119801 -6.5116677 -6.5116644 -6.5045767 -6.5045538 -6.5045028 -6.5044793 -5.7618543 -5.7618534 -3.3047968 -3.3047945 -3.2771292 -3.2771283 -3.2564177 -3.2564175 -1.5117667 -1.5113236 -1.5110230 -1.5106245 -1.5077343 -1.5075177 -1.5046125 -1.5045294 -1.5041917 -1.5040775 -1.5023825 -1.5021136 -1.5018568 -1.5017252 -1.4997690 -1.4996332 -1.4987304 -1.4984921 -1.4968483 -1.4967151 -0.1311856 -0.0631910 0.0199905 0.0362309 0.2342795 0.2866848 0.3106311 0.3468501 0.3585728 0.4191517 0.4317994 0.4411270 0.4709599 0.4836928 0.4952033 0.5036354 0.5371117 0.5530928 0.6548131 0.6592540 0.6869081 0.7147155 0.7525523 0.8018895 0.8489130 0.8972251 0.9769540 1.0094483 1.0512222 1.1073273 1.1488157 1.1785974 1.2113765 1.2685164 1.2998592 1.3479643 1.3991597 1.4413131 1.4494668 1.5106943 1.5443641 1.5835998 1.6499301 1.6828236 1.7199023 1.7806178 1.8349863 1.9026946 1.9546154 1.9688170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.42222 2044 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142192 -6.5141946 -6.5141914 -6.5119799 -6.5119782 -6.5116669 -6.5116634 -6.5045774 -6.5045542 -6.5045005 -6.5044784 -5.7618517 -5.7618508 -3.3048415 -3.3048394 -3.2771252 -3.2771240 -3.2564139 -3.2564133 -1.5117623 -1.5114319 -1.5108847 -1.5105145 -1.5077522 -1.5075968 -1.5046878 -1.5046148 -1.5042731 -1.5041283 -1.5023353 -1.5020045 -1.5015835 -1.5014768 -1.4995685 -1.4994744 -1.4987388 -1.4984783 -1.4968175 -1.4967242 -0.1159805 -0.0583378 0.0312458 0.0400877 0.2254997 0.2750340 0.2990615 0.3349769 0.3666741 0.4166599 0.4284982 0.4455886 0.4715780 0.4802873 0.4934679 0.5018750 0.5370659 0.5525434 0.6556520 0.6598608 0.6903336 0.7149834 0.7528467 0.7858912 0.8465753 0.8985912 0.9775218 1.0160810 1.0544900 1.1091017 1.1454910 1.1535166 1.1957066 1.2703151 1.2847073 1.3598348 1.3932319 1.4362680 1.4612587 1.5050312 1.5437652 1.5600845 1.6266157 1.6630692 1.7303582 1.7816394 1.8462527 1.9104877 1.9569953 1.9966483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.44444 2045 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142239 -6.5141988 -6.5141952 -6.5119801 -6.5119764 -6.5116665 -6.5116643 -6.5045770 -6.5045537 -6.5045003 -6.5044781 -5.7618497 -5.7618491 -3.3048764 -3.3048746 -3.2771222 -3.2771209 -3.2564113 -3.2564105 -1.5117731 -1.5115049 -1.5107775 -1.5104397 -1.5078259 -1.5076981 -1.5047489 -1.5046577 -1.5043496 -1.5042303 -1.5022907 -1.5019423 -1.5013468 -1.5012566 -1.4994272 -1.4993485 -1.4986948 -1.4984849 -1.4968372 -1.4967407 -0.1011852 -0.0567698 0.0401857 0.0430602 0.2202994 0.2643982 0.2902338 0.3205371 0.3772280 0.4145307 0.4268318 0.4500123 0.4704051 0.4775644 0.4927782 0.4997837 0.5378916 0.5515594 0.6564413 0.6604027 0.6940739 0.7160047 0.7524533 0.7721083 0.8453753 0.8967965 0.9786382 1.0272983 1.0627083 1.1077557 1.1289668 1.1372099 1.1905830 1.2601035 1.2831215 1.3719366 1.3824161 1.4422241 1.4635231 1.5041841 1.5367170 1.5528642 1.6035895 1.6445707 1.7407965 1.7806040 1.8577952 1.9075022 1.9662468 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 89 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.46667 2046 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142313 -6.5142298 -6.5142033 -6.5142013 -6.5119814 -6.5119769 -6.5116681 -6.5116644 -6.5045750 -6.5045552 -6.5045006 -6.5044781 -5.7618483 -5.7618479 -3.3049000 -3.3048988 -3.2771204 -3.2771189 -3.2564094 -3.2564085 -1.5118073 -1.5116091 -1.5107182 -1.5103904 -1.5078894 -1.5077883 -1.5048061 -1.5047470 -1.5044251 -1.5043478 -1.5022674 -1.5019310 -1.5011912 -1.5010921 -1.4993359 -1.4992768 -1.4986400 -1.4984887 -1.4968461 -1.4967725 -0.0873375 -0.0591042 0.0430636 0.0485157 0.2180711 0.2555933 0.2862840 0.3073876 0.3864472 0.4119052 0.4268520 0.4530941 0.4685200 0.4755099 0.4929872 0.4977964 0.5391866 0.5503208 0.6570517 0.6607801 0.6973303 0.7181228 0.7504963 0.7619542 0.8458032 0.8931981 0.9800260 1.0422852 1.0744486 1.1032611 1.1075623 1.1229517 1.1962625 1.2429408 1.2899650 1.3644453 1.3921000 1.4438374 1.4623810 1.5144773 1.5180636 1.5620296 1.5823551 1.6282492 1.7505412 1.7773874 1.8691569 1.9000852 1.9782522 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 90 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 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.18182 0.48889 2047 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142322 -6.5142060 -6.5142027 -6.5119821 -6.5119765 -6.5116676 -6.5116651 -6.5045742 -6.5045567 -6.5044984 -6.5044793 -5.7618476 -5.7618473 -3.3049119 -3.3049112 -3.2771194 -3.2771177 -3.2564085 -3.2564078 -1.5118230 -1.5116550 -1.5106855 -1.5103636 -1.5079247 -1.5078285 -1.5048230 -1.5047897 -1.5044454 -1.5043971 -1.5022703 -1.5019137 -1.5011121 -1.5010148 -1.4992811 -1.4992522 -1.4986482 -1.4984851 -1.4968354 -1.4967793 -0.0751839 -0.0653480 0.0437530 0.0521689 0.2175968 0.2502820 0.2873071 0.2974825 0.3925402 0.4093533 0.4275241 0.4540610 0.4679487 0.4739635 0.4936272 0.4963411 0.5402575 0.5493290 0.6573840 0.6609669 0.6992554 0.7203471 0.7474951 0.7572217 0.8468132 0.8902686 0.9810519 1.0589089 1.0845042 1.0886320 1.1018860 1.1086397 1.2071711 1.2270816 1.2957252 1.3555984 1.4076101 1.4302663 1.4761126 1.4954866 1.5355167 1.5554483 1.5761837 1.6168423 1.7580681 1.7732199 1.8797284 1.8913077 1.9892828 1.9992755 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) : 0.1 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 15 713 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= 0.29167 0.22727 0.00000 2048 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5140854 -6.5140649 -6.5140545 -6.5120031 -6.5119820 -6.5116792 -6.5116737 -6.5045870 -6.5045776 -6.5045503 -6.5044925 -5.7619174 -5.7619147 -3.3036985 -3.3036943 -3.2772325 -3.2772314 -3.2565119 -3.2565109 -1.5163026 -1.5159665 -1.5103130 -1.5101255 -1.5087339 -1.5080642 -1.5055779 -1.5050456 -1.5037538 -1.5032276 -1.5028505 -1.5021702 -1.5018800 -1.5017861 -1.5012825 -1.5011974 -1.4993862 -1.4989616 -1.4970816 -1.4965979 -0.2846805 -0.1852852 -0.1308867 -0.0741142 0.2091441 0.2733760 0.3132990 0.4235216 0.4692694 0.4936903 0.5017715 0.5042177 0.5061955 0.5159279 0.5229008 0.5356908 0.5444489 0.5571817 0.7528711 0.7694647 0.7828864 0.8081330 0.9010276 0.9347771 0.9632913 1.0129774 1.0167165 1.1274686 1.1469276 1.1712530 1.2154023 1.2675005 1.3130274 1.3618254 1.4014348 1.4238621 1.4574334 1.4630078 1.5370858 1.5498995 1.5553608 1.5949081 1.6457484 1.6549412 1.6697996 1.7342849 1.7590024 1.7829309 1.7953384 1.8416106 1.8652302 1.8688473 1.8899640 1.9275300 1.9466356 1.9559938 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= 0.29167 0.22727 0.02222 2049 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140917 -6.5140658 -6.5140563 -6.5120030 -6.5119862 -6.5116785 -6.5116712 -6.5045858 -6.5045786 -6.5045508 -6.5044922 -5.7619171 -5.7619143 -3.3037053 -3.3036999 -3.2772321 -3.2772307 -3.2565116 -3.2565099 -1.5162805 -1.5159833 -1.5102800 -1.5101263 -1.5087684 -1.5081197 -1.5055436 -1.5050718 -1.5037330 -1.5032468 -1.5028447 -1.5021678 -1.5019234 -1.5018298 -1.5013477 -1.5012008 -1.4993448 -1.4989693 -1.4971058 -1.4966051 -0.2841593 -0.1848217 -0.1303755 -0.0736625 0.2096435 0.2738073 0.3136174 0.4237147 0.4685999 0.4942867 0.4996466 0.5045535 0.5072677 0.5153898 0.5233252 0.5356068 0.5448711 0.5572168 0.7530368 0.7696315 0.7819658 0.8044646 0.9005694 0.9296120 0.9555001 1.0104181 1.0148218 1.1293778 1.1527701 1.1754341 1.2189476 1.2681837 1.3182948 1.3574962 1.4007046 1.4155681 1.4462719 1.4736337 1.5284696 1.5497817 1.5702769 1.5997950 1.6386693 1.6512521 1.6836096 1.7338452 1.7598039 1.7696649 1.8034309 1.8239116 1.8551584 1.8802860 1.9030242 1.9220749 1.9496120 1.9694658 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) : 0.1 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 15 715 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) : 0.0 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 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= 0.29167 0.22727 0.04444 2050 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141058 -6.5140903 -6.5140675 -6.5140620 -6.5120016 -6.5119902 -6.5116785 -6.5116710 -6.5045857 -6.5045777 -6.5045515 -6.5044927 -5.7619161 -5.7619133 -3.3037233 -3.3037170 -3.2772305 -3.2772294 -3.2565102 -3.2565084 -1.5161979 -1.5158688 -1.5101354 -1.5100018 -1.5088059 -1.5081787 -1.5055644 -1.5051032 -1.5037024 -1.5032323 -1.5028297 -1.5021659 -1.5019668 -1.5019085 -1.5013811 -1.5012384 -1.4993369 -1.4989623 -1.4971186 -1.4966163 -0.2825963 -0.1834326 -0.1288434 -0.0723075 0.2111401 0.2750949 0.3145624 0.4242870 0.4667663 0.4952913 0.4969297 0.5034766 0.5095480 0.5140942 0.5243563 0.5352882 0.5459060 0.5574006 0.7535096 0.7695130 0.7774328 0.7969695 0.8972597 0.9175424 0.9360035 0.9935198 1.0183651 1.1327505 1.1703890 1.1832535 1.2310195 1.2704220 1.3322932 1.3413858 1.3967709 1.4046804 1.4344105 1.4709993 1.5348349 1.5590439 1.5676789 1.6126343 1.6392765 1.6563136 1.6947262 1.7295511 1.7500152 1.7670121 1.7985822 1.8091975 1.8420846 1.8810396 1.9198352 1.9352578 1.9548135 1.9885380 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= 0.29167 0.22727 0.06667 2051 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140942 -6.5140697 -6.5140678 -6.5120012 -6.5119905 -6.5116781 -6.5116706 -6.5045854 -6.5045765 -6.5045506 -6.5044927 -5.7619145 -5.7619117 -3.3037520 -3.3037462 -3.2772278 -3.2772267 -3.2565078 -3.2565060 -1.5160401 -1.5156842 -1.5099210 -1.5098384 -1.5088971 -1.5082579 -1.5055954 -1.5051734 -1.5036483 -1.5031840 -1.5028139 -1.5021365 -1.5020316 -1.5019670 -1.5014524 -1.5013063 -1.4993226 -1.4989449 -1.4971179 -1.4966169 -0.2799936 -0.1811223 -0.1262931 -0.0700548 0.2136255 0.2772231 0.3161061 0.4252152 0.4641175 0.4923035 0.4985672 0.5015303 0.5110389 0.5130411 0.5256284 0.5345672 0.5469116 0.5579999 0.7541942 0.7601045 0.7735814 0.7929000 0.8827815 0.9085677 0.9119847 0.9696948 1.0217580 1.1358248 1.1878295 1.1970761 1.2498579 1.2750985 1.3180708 1.3502972 1.3767841 1.3943707 1.4452204 1.4594760 1.5324731 1.5663433 1.5738373 1.6173495 1.6566031 1.6635959 1.6952740 1.7198524 1.7440490 1.7700333 1.7792383 1.8029290 1.8449857 1.8765905 1.9206263 1.9557685 1.9733131 1.9932665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 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 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.08889 2052 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5140981 -6.5140765 -6.5140728 -6.5120001 -6.5119911 -6.5116777 -6.5116699 -6.5045847 -6.5045749 -6.5045479 -6.5044919 -5.7619122 -5.7619095 -3.3037918 -3.3037861 -3.2772239 -3.2772225 -3.2565044 -3.2565017 -1.5158031 -1.5154484 -1.5096760 -1.5095415 -1.5089977 -1.5083860 -1.5056813 -1.5052655 -1.5035548 -1.5031220 -1.5027971 -1.5021230 -1.5020814 -1.5020387 -1.5015509 -1.5014137 -1.4993039 -1.4989035 -1.4971034 -1.4966183 -0.2763545 -0.1778986 -0.1227295 -0.0669141 0.2170860 0.2801639 0.3181993 0.4264606 0.4609371 0.4885929 0.4986716 0.5012520 0.5098492 0.5140082 0.5268904 0.5332540 0.5471731 0.5592926 0.7400699 0.7550304 0.7747109 0.7915966 0.8592495 0.8814421 0.9094676 0.9421376 1.0246913 1.1383131 1.1878997 1.2264969 1.2635646 1.2809455 1.3053014 1.3398627 1.3651898 1.3972330 1.4488930 1.4739940 1.5094290 1.5649501 1.6007939 1.6149273 1.6623106 1.6643916 1.6966116 1.7134124 1.7467635 1.7712431 1.7719627 1.7895339 1.8653317 1.8751121 1.9141521 1.9657227 1.9908676 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.11111 2053 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5141025 -6.5140818 -6.5140792 -6.5119999 -6.5119902 -6.5116756 -6.5116718 -6.5045839 -6.5045733 -6.5045448 -6.5044924 -5.7619093 -5.7619068 -3.3038401 -3.3038364 -3.2772192 -3.2772177 -3.2564994 -3.2564974 -1.5155147 -1.5151750 -1.5093059 -1.5092515 -1.5090231 -1.5085094 -1.5057939 -1.5053522 -1.5034639 -1.5030587 -1.5027740 -1.5022128 -1.5020880 -1.5020459 -1.5016390 -1.5015136 -1.4992891 -1.4988413 -1.4970992 -1.4966269 -0.2716846 -0.1737733 -0.1181604 -0.0628995 0.2214999 0.2838738 0.3207622 0.4279697 0.4573833 0.4848111 0.4953275 0.5034438 0.5081735 0.5144953 0.5277605 0.5314267 0.5465473 0.5611106 0.7184392 0.7555533 0.7763072 0.7893823 0.8356129 0.8523025 0.9057911 0.9169834 1.0272030 1.1399505 1.1820132 1.2407427 1.2686291 1.2900698 1.3052962 1.3113326 1.3684763 1.4123342 1.4516988 1.4833479 1.5078076 1.5587787 1.6016538 1.6219973 1.6539780 1.6587021 1.6998133 1.7187822 1.7440004 1.7648613 1.7740357 1.8048254 1.8672629 1.8918574 1.9181485 1.9681565 1.9847315 1.9992463 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)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.13333 2054 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5141083 -6.5140869 -6.5140844 -6.5119940 -6.5119894 -6.5116746 -6.5116704 -6.5045805 -6.5045701 -6.5045406 -6.5044920 -5.7619058 -5.7619035 -3.3038986 -3.3038952 -3.2772134 -3.2772122 -3.2564946 -3.2564922 -1.5151346 -1.5148551 -1.5093142 -1.5088794 -1.5086433 -1.5085765 -1.5058821 -1.5054472 -1.5033589 -1.5029712 -1.5027074 -1.5023261 -1.5021851 -1.5019729 -1.5017652 -1.5015627 -1.4992512 -1.4988069 -1.4970585 -1.4966229 -0.2659910 -0.1687624 -0.1125955 -0.0580315 0.2268380 0.2882919 0.3236838 0.4296676 0.4535312 0.4808798 0.4910755 0.5039888 0.5075775 0.5125337 0.5274570 0.5304232 0.5454944 0.5628480 0.6983142 0.7548130 0.7768480 0.7815629 0.8192092 0.8250559 0.8804370 0.9140657 1.0292510 1.1403063 1.1685337 1.2339624 1.2618809 1.2884985 1.2927491 1.3266557 1.3836297 1.4232370 1.4479153 1.4897342 1.5208522 1.5573530 1.5907398 1.6184779 1.6484536 1.6563980 1.6900586 1.7340535 1.7486226 1.7618547 1.7723712 1.8392644 1.8687815 1.8991318 1.9401030 1.9649177 1.9693476 1.9913551 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)) : 0.170 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= 0.29167 0.22727 0.15556 2055 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141162 -6.5140979 -6.5140911 -6.5119910 -6.5119879 -6.5116708 -6.5116696 -6.5045769 -6.5045673 -6.5045377 -6.5044919 -5.7619021 -5.7618997 -3.3039656 -3.3039614 -3.2772067 -3.2772059 -3.2564888 -3.2564863 -1.5147448 -1.5145191 -1.5095012 -1.5089004 -1.5082927 -1.5082171 -1.5060402 -1.5055438 -1.5032498 -1.5029349 -1.5026491 -1.5024653 -1.5021990 -1.5019189 -1.5018892 -1.5016887 -1.4991954 -1.4987554 -1.4970399 -1.4966183 -0.2592835 -0.1628881 -0.1060496 -0.0523382 0.2330585 0.2933298 0.3268092 0.4314585 0.4493470 0.4762788 0.4856336 0.5022935 0.5056824 0.5093856 0.5270498 0.5301920 0.5445396 0.5638511 0.6815035 0.7487036 0.7688839 0.7731545 0.8013678 0.8160680 0.8533108 0.9153054 1.0305601 1.1386326 1.1492546 1.2231488 1.2372081 1.2735915 1.2925979 1.3671697 1.3817944 1.4314152 1.4568232 1.4870142 1.5210604 1.5695508 1.5818333 1.6186229 1.6420658 1.6583996 1.6755297 1.7392029 1.7557991 1.7681125 1.7834312 1.8706517 1.8768402 1.9066638 1.9427071 1.9504089 1.9725522 1.9929330 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.17778 2056 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141347 -6.5141316 -6.5141087 -6.5141033 -6.5119898 -6.5119884 -6.5116715 -6.5116700 -6.5045763 -6.5045674 -6.5045362 -6.5044938 -5.7618979 -5.7618957 -3.3040390 -3.3040360 -3.2771999 -3.2771991 -3.2564827 -3.2564810 -1.5144160 -1.5141721 -1.5096980 -1.5091208 -1.5078204 -1.5076976 -1.5062119 -1.5057141 -1.5032542 -1.5029302 -1.5027654 -1.5025830 -1.5021751 -1.5021358 -1.5018651 -1.5017711 -1.4991707 -1.4987322 -1.4970533 -1.4966311 -0.2515751 -0.1561802 -0.0985407 -0.0458576 0.2401005 0.2988598 0.3299221 0.4331605 0.4446493 0.4690985 0.4791436 0.4971249 0.5010951 0.5093033 0.5271575 0.5292325 0.5440213 0.5636153 0.6688202 0.7331421 0.7552178 0.7658108 0.7880236 0.8174228 0.8327654 0.9165349 1.0305249 1.1282279 1.1339776 1.2049075 1.2125025 1.2656400 1.2980012 1.3641580 1.4070373 1.4366352 1.4642958 1.4774792 1.5110096 1.5728447 1.5967578 1.6230534 1.6379189 1.6509755 1.6871048 1.7312860 1.7589878 1.7700951 1.8193285 1.8681979 1.8935311 1.9239636 1.9288344 1.9403317 1.9891747 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= 0.29167 0.22727 0.20000 2057 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141436 -6.5141289 -6.5141183 -6.5141157 -6.5119876 -6.5119847 -6.5116700 -6.5116667 -6.5045763 -6.5045624 -6.5045305 -6.5044919 -5.7618933 -5.7618913 -3.3041160 -3.3041146 -3.2771920 -3.2771914 -3.2564752 -3.2564741 -1.5139691 -1.5137941 -1.5098584 -1.5092849 -1.5072709 -1.5071558 -1.5063379 -1.5058157 -1.5033350 -1.5029306 -1.5028120 -1.5026677 -1.5022401 -1.5019676 -1.5019464 -1.5016467 -1.4991309 -1.4986554 -1.4970029 -1.4966099 -0.2428823 -0.1486773 -0.0900928 -0.0386404 0.2478766 0.3046938 0.3327303 0.4337197 0.4392225 0.4572827 0.4730581 0.4901082 0.4990377 0.5080618 0.5257570 0.5280456 0.5441035 0.5619905 0.6601736 0.7157035 0.7358765 0.7607571 0.7751897 0.8208050 0.8251314 0.9170503 1.0281430 1.1088334 1.1253991 1.1783496 1.1949222 1.2647545 1.3046550 1.3447667 1.4333393 1.4358970 1.4413353 1.4814876 1.5067942 1.5755314 1.6073450 1.6233666 1.6397082 1.6655048 1.7040903 1.7297118 1.7614118 1.7771490 1.8475570 1.8579478 1.8910763 1.9104931 1.9322950 1.9660169 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= 0.29167 0.22727 0.22222 2058 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141525 -6.5141363 -6.5141244 -6.5141220 -6.5119879 -6.5119818 -6.5116698 -6.5116655 -6.5045753 -6.5045599 -6.5045280 -6.5044907 -5.7618886 -5.7618868 -3.3041981 -3.3041965 -3.2771844 -3.2771837 -3.2564683 -3.2564673 -1.5135505 -1.5134045 -1.5100361 -1.5094655 -1.5068180 -1.5065782 -1.5063350 -1.5059257 -1.5034533 -1.5031029 -1.5027445 -1.5026948 -1.5024250 -1.5019756 -1.5017854 -1.5014930 -1.4990897 -1.4986282 -1.4970030 -1.4965985 -0.2332269 -0.1404323 -0.0807377 -0.0307566 0.2562419 0.3105205 0.3348483 0.4243822 0.4379057 0.4457535 0.4669751 0.4842754 0.4971954 0.5048747 0.5215918 0.5269969 0.5446753 0.5594030 0.6548832 0.7004191 0.7191167 0.7460947 0.7684575 0.8245821 0.8280367 0.9161477 1.0223254 1.0925003 1.1138004 1.1521979 1.1800753 1.2671626 1.3113363 1.3285139 1.4067128 1.4294225 1.4428942 1.4679365 1.5273968 1.5708011 1.6064586 1.6298274 1.6526640 1.6989327 1.7085002 1.7374844 1.7691940 1.7924429 1.8373672 1.8470778 1.8981499 1.9053337 1.9424346 1.9902629 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= 0.29167 0.22727 0.24444 2059 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141611 -6.5141453 -6.5141324 -6.5141296 -6.5119869 -6.5119795 -6.5116697 -6.5116644 -6.5045755 -6.5045565 -6.5045255 -6.5044904 -5.7618837 -5.7618821 -3.3042824 -3.3042809 -3.2771767 -3.2771759 -3.2564614 -3.2564605 -1.5131592 -1.5130250 -1.5102098 -1.5096735 -1.5067937 -1.5063188 -1.5058709 -1.5057531 -1.5035964 -1.5032722 -1.5028841 -1.5026480 -1.5025899 -1.5019825 -1.5015834 -1.5013014 -1.4990442 -1.4986002 -1.4969710 -1.4966047 -0.2226373 -0.1315150 -0.0705182 -0.0223005 0.2649316 0.3157656 0.3358836 0.4058289 0.4382048 0.4387650 0.4602768 0.4789637 0.4942911 0.5004832 0.5159894 0.5247174 0.5454893 0.5567657 0.6520923 0.6875811 0.7077389 0.7272996 0.7660932 0.8304531 0.8338926 0.9129887 1.0130870 1.0782483 1.1019571 1.1292101 1.1668358 1.2703368 1.3131703 1.3206222 1.3785254 1.4061916 1.4468220 1.4488149 1.5309120 1.5780081 1.6021448 1.6432516 1.6791018 1.6998717 1.7344505 1.7527924 1.7750930 1.8067112 1.8273546 1.8331031 1.8910537 1.9106127 1.9761607 1.9996626 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)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.26667 2060 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141690 -6.5141557 -6.5141452 -6.5141382 -6.5119836 -6.5119817 -6.5116698 -6.5116660 -6.5045775 -6.5045564 -6.5045216 -6.5044902 -5.7618789 -5.7618774 -3.3043676 -3.3043657 -3.2771692 -3.2771681 -3.2564545 -3.2564539 -1.5127848 -1.5126330 -1.5104106 -1.5099174 -1.5069425 -1.5064642 -1.5053051 -1.5052036 -1.5037372 -1.5034615 -1.5031585 -1.5028117 -1.5025403 -1.5019713 -1.5013462 -1.5010828 -1.4989924 -1.4985906 -1.4969829 -1.4966384 -0.2111500 -0.1220195 -0.0594906 -0.0133987 0.2733781 0.3191770 0.3358410 0.3853327 0.4313173 0.4385768 0.4541977 0.4735775 0.4868748 0.4984049 0.5099116 0.5211102 0.5463280 0.5547371 0.6510452 0.6771218 0.7017931 0.7109370 0.7638140 0.8379546 0.8405137 0.9067194 1.0021716 1.0633713 1.0915185 1.1120591 1.1545627 1.2724736 1.3063939 1.3204868 1.3553031 1.3815725 1.4292024 1.4479208 1.5171944 1.5619456 1.6395502 1.6504113 1.6892483 1.7103300 1.7408079 1.7688914 1.7967629 1.8056318 1.8100263 1.8470637 1.8874934 1.9231426 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)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.28889 2061 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141822 -6.5141665 -6.5141522 -6.5141488 -6.5119875 -6.5119817 -6.5116701 -6.5116665 -6.5045776 -6.5045547 -6.5045194 -6.5044907 -5.7618741 -5.7618727 -3.3044514 -3.3044488 -3.2771620 -3.2771607 -3.2564477 -3.2564468 -1.5124700 -1.5123231 -1.5106141 -1.5101695 -1.5071530 -1.5066196 -1.5047357 -1.5046412 -1.5038911 -1.5035991 -1.5033454 -1.5030089 -1.5024763 -1.5019838 -1.5010944 -1.5008724 -1.4989523 -1.4985737 -1.4970037 -1.4966497 -0.1988138 -0.1120739 -0.0477296 -0.0042263 0.2800919 0.3186902 0.3358528 0.3665981 0.4216026 0.4372036 0.4507950 0.4681328 0.4762981 0.4980002 0.5043550 0.5165851 0.5469899 0.5533660 0.6511052 0.6692745 0.6971849 0.7014714 0.7609160 0.8460138 0.8475416 0.8968781 0.9917327 1.0472740 1.0811578 1.1022035 1.1441220 1.2716349 1.2990004 1.3076614 1.3468873 1.3598520 1.4134385 1.4438409 1.5074833 1.5390779 1.6512171 1.6804487 1.6890170 1.7126695 1.7411275 1.7674103 1.8054721 1.8102394 1.8338281 1.8585309 1.8898847 1.9538432 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)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.31111 2062 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141877 -6.5141772 -6.5141605 -6.5141571 -6.5119837 -6.5119804 -6.5116699 -6.5116655 -6.5045758 -6.5045533 -6.5045160 -6.5044872 -5.7618695 -5.7618681 -3.3045320 -3.3045293 -3.2771541 -3.2771533 -3.2564403 -3.2564396 -1.5121977 -1.5119762 -1.5107485 -1.5103965 -1.5072850 -1.5067960 -1.5044006 -1.5040978 -1.5039573 -1.5035798 -1.5035254 -1.5031519 -1.5023857 -1.5019505 -1.5007973 -1.5006428 -1.4989542 -1.4985171 -1.4969577 -1.4966277 -0.1856909 -0.1018534 -0.0353390 0.0049830 0.2811225 0.3156092 0.3361558 0.3517792 0.4085769 0.4360443 0.4483622 0.4636644 0.4654410 0.4969458 0.5007661 0.5117570 0.5472275 0.5525137 0.6517490 0.6640004 0.6895379 0.7022100 0.7574157 0.8527911 0.8551977 0.8840815 0.9830074 1.0317875 1.0707818 1.0969884 1.1372176 1.2644186 1.2801762 1.2962818 1.3412892 1.3497473 1.4042372 1.4359564 1.5024723 1.5183690 1.6415681 1.6816755 1.7092556 1.7129382 1.7325323 1.7660449 1.8158382 1.8229863 1.8440610 1.8943384 1.9062854 1.9861633 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.33333 2063 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141959 -6.5141897 -6.5141718 -6.5141671 -6.5119849 -6.5119814 -6.5116701 -6.5116663 -6.5045775 -6.5045536 -6.5045138 -6.5044870 -5.7618651 -5.7618639 -3.3046081 -3.3046066 -3.2771470 -3.2771463 -3.2564341 -3.2564336 -1.5119678 -1.5116869 -1.5109294 -1.5106085 -1.5074257 -1.5070237 -1.5043649 -1.5041049 -1.5037978 -1.5037069 -1.5032937 -1.5031404 -1.5023192 -1.5019555 -1.5005371 -1.5003837 -1.4989113 -1.4985207 -1.4969506 -1.4966785 -0.1718665 -0.0916008 -0.0224615 0.0139180 0.2725665 0.3134853 0.3346278 0.3428300 0.3939785 0.4356514 0.4441885 0.4545416 0.4634478 0.4936302 0.5000191 0.5074430 0.5467650 0.5521603 0.6525412 0.6610156 0.6852469 0.7052351 0.7537189 0.8573672 0.8584991 0.8737257 0.9762400 1.0193602 1.0600301 1.0950158 1.1341289 1.2478065 1.2559277 1.2898325 1.3282353 1.3523956 1.4019740 1.4299343 1.4861052 1.5147891 1.6242227 1.6755318 1.6952522 1.7074299 1.7371971 1.7865708 1.8104281 1.8300947 1.8812410 1.9144437 1.9482108 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 91 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 1133.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.35556 2064 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142079 -6.5141972 -6.5141803 -6.5141775 -6.5119847 -6.5119834 -6.5116692 -6.5116673 -6.5045787 -6.5045520 -6.5045137 -6.5044861 -5.7618611 -5.7618600 -3.3046788 -3.3046768 -3.2771403 -3.2771400 -3.2564280 -3.2564276 -1.5118271 -1.5114558 -1.5110659 -1.5107098 -1.5075712 -1.5072047 -1.5044465 -1.5042873 -1.5039609 -1.5038157 -1.5028194 -1.5028050 -1.5022650 -1.5019222 -1.5002840 -1.5001315 -1.4988800 -1.4984929 -1.4969286 -1.4967335 -0.1574540 -0.0816570 -0.0092984 0.0221866 0.2583654 0.3065877 0.3299944 0.3426759 0.3795500 0.4335108 0.4416956 0.4460993 0.4651668 0.4900315 0.4989038 0.5048110 0.5456453 0.5521654 0.6532758 0.6598288 0.6840253 0.7091370 0.7505498 0.8449948 0.8600020 0.8775398 0.9713250 1.0118825 1.0490308 1.0966271 1.1331296 1.2251775 1.2320703 1.2834782 1.3150928 1.3566308 1.4046444 1.4297430 1.4648881 1.5204166 1.6045611 1.6565462 1.6756699 1.7118509 1.7346244 1.7803221 1.8321855 1.8486026 1.9080386 1.9477792 1.9740652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.37778 2065 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142093 -6.5142058 -6.5141859 -6.5141825 -6.5119840 -6.5119825 -6.5116688 -6.5116661 -6.5045785 -6.5045509 -6.5045117 -6.5044846 -5.7618574 -5.7618564 -3.3047416 -3.3047400 -3.2771346 -3.2771338 -3.2564226 -3.2564224 -1.5117862 -1.5112229 -1.5112020 -1.5106925 -1.5076166 -1.5073793 -1.5045473 -1.5044188 -1.5041018 -1.5039523 -1.5024854 -1.5023864 -1.5020661 -1.5018648 -1.5000239 -1.4998797 -1.4988251 -1.4985039 -1.4969176 -1.4967374 -0.1426071 -0.0724945 0.0038658 0.0293404 0.2435807 0.2944308 0.3211208 0.3479721 0.3672360 0.4287601 0.4395672 0.4438845 0.4678168 0.4865934 0.4966169 0.5039268 0.5442232 0.5522322 0.6540106 0.6597731 0.6850935 0.7129815 0.7488405 0.8270231 0.8591204 0.8843767 0.9683777 1.0099961 1.0396694 1.1011770 1.1320265 1.2019338 1.2081758 1.2773559 1.2999316 1.3628979 1.4106143 1.4297679 1.4514756 1.5265576 1.5862087 1.6330131 1.6543185 1.7205701 1.7271829 1.7706098 1.8452469 1.8776228 1.9343776 1.9653657 1.9932496 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.40000 2066 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142165 -6.5142151 -6.5141901 -6.5141861 -6.5119809 -6.5119806 -6.5116704 -6.5116654 -6.5045787 -6.5045518 -6.5045102 -6.5044818 -5.7618542 -5.7618535 -3.3047963 -3.3047946 -3.2771296 -3.2771286 -3.2564184 -3.2564174 -1.5117529 -1.5113193 -1.5110368 -1.5106042 -1.5077240 -1.5075330 -1.5046523 -1.5045320 -1.5042047 -1.5040886 -1.5023759 -1.5020862 -1.5018459 -1.5016998 -1.4997688 -1.4996554 -1.4987881 -1.4985283 -1.4968623 -1.4967446 -0.1275384 -0.0647564 0.0166140 0.0349774 0.2307396 0.2807923 0.3097492 0.3446650 0.3659971 0.4247158 0.4350401 0.4477939 0.4703848 0.4831838 0.4944874 0.5032664 0.5429125 0.5521372 0.6548682 0.6602012 0.6877713 0.7161360 0.7492461 0.8087104 0.8553922 0.8896570 0.9673556 1.0132753 1.0342640 1.1070869 1.1288680 1.1796951 1.1861798 1.2733509 1.2825278 1.3709855 1.4093897 1.4276739 1.4571982 1.5275171 1.5745654 1.6088408 1.6323801 1.7128202 1.7305448 1.7680011 1.8554080 1.8971385 1.9559838 1.9705996 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.42222 2067 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142213 -6.5141959 -6.5141933 -6.5119811 -6.5119807 -6.5116691 -6.5116655 -6.5045787 -6.5045512 -6.5045112 -6.5044817 -5.7618517 -5.7618510 -3.3048424 -3.3048398 -3.2771256 -3.2771244 -3.2564150 -3.2564139 -1.5117889 -1.5114409 -1.5109039 -1.5105373 -1.5077664 -1.5076425 -1.5047359 -1.5046623 -1.5043214 -1.5042341 -1.5023362 -1.5020019 -1.5015731 -1.5014607 -1.4995853 -1.4994812 -1.4987422 -1.4985227 -1.4968979 -1.4967577 -0.1125428 -0.0592621 0.0283095 0.0389667 0.2209930 0.2675750 0.2986154 0.3318341 0.3746014 0.4214847 0.4325489 0.4523703 0.4721044 0.4797205 0.4932095 0.5021193 0.5420741 0.5517827 0.6557933 0.6607304 0.6914812 0.7187143 0.7515036 0.7911776 0.8502158 0.8920794 0.9678189 1.0209961 1.0342732 1.1116718 1.1220562 1.1571378 1.1716740 1.2637428 1.2730258 1.3759057 1.3990950 1.4392929 1.4704612 1.5178366 1.5749706 1.5850132 1.6110530 1.6947850 1.7406319 1.7691773 1.8645268 1.9061128 1.9537423 1.9960997 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 89 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 1087.137 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.44444 2068 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142231 -6.5141998 -6.5141947 -6.5119803 -6.5119772 -6.5116667 -6.5116649 -6.5045767 -6.5045506 -6.5045075 -6.5044794 -5.7618496 -5.7618492 -3.3048760 -3.3048749 -3.2771223 -3.2771211 -3.2564117 -3.2564103 -1.5117814 -1.5115069 -1.5107969 -1.5104440 -1.5078231 -1.5077058 -1.5047820 -1.5047136 -1.5043818 -1.5042299 -1.5022955 -1.5019308 -1.5013376 -1.5012431 -1.4994354 -1.4993464 -1.4987039 -1.4984876 -1.4968619 -1.4967686 -0.0980325 -0.0569010 0.0375643 0.0421142 0.2146069 0.2559038 0.2902037 0.3180537 0.3840373 0.4182563 0.4321538 0.4569753 0.4722041 0.4765504 0.4929405 0.5004973 0.5418896 0.5511575 0.6566577 0.6611788 0.6956193 0.7215395 0.7544104 0.7752014 0.8453395 0.8914693 0.9693862 1.0323989 1.0396289 1.1075724 1.1148343 1.1354736 1.1683713 1.2449841 1.2761325 1.3663039 1.4047292 1.4538423 1.4858507 1.5026823 1.5619274 1.5788575 1.5952925 1.6760146 1.7500885 1.7710222 1.8725003 1.9059579 1.9578786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 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 1087.137 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.22727 0.46667 2069 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142305 -6.5142286 -6.5142018 -6.5141970 -6.5119799 -6.5119769 -6.5116682 -6.5116651 -6.5045765 -6.5045506 -6.5045060 -6.5044789 -5.7618482 -5.7618479 -3.3048995 -3.3048985 -3.2771201 -3.2771189 -3.2564097 -3.2564084 -1.5118122 -1.5115634 -1.5107371 -1.5103934 -1.5078783 -1.5077876 -1.5048368 -1.5047488 -1.5044219 -1.5043056 -1.5022700 -1.5018984 -1.5011789 -1.5010920 -1.4993332 -1.4992754 -1.4986717 -1.4984892 -1.4968411 -1.4967847 -0.0845779 -0.0583638 0.0410235 0.0473396 0.2111521 0.2468426 0.2862344 0.3055477 0.3922633 0.4148119 0.4331693 0.4610808 0.4701334 0.4745676 0.4934548 0.4987419 0.5422202 0.5503871 0.6573232 0.6614719 0.6993424 0.7253205 0.7563273 0.7620368 0.8419935 0.8891010 0.9714227 1.0461196 1.0494924 1.0932640 1.1060265 1.1207766 1.1743507 1.2272460 1.2814555 1.3529163 1.4178756 1.4651575 1.4896380 1.5039546 1.5402521 1.5645037 1.6016632 1.6579805 1.7581186 1.7718515 1.8791921 1.9009268 1.9673805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.22727 0.48889 2070 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142306 -6.5142048 -6.5142025 -6.5119829 -6.5119783 -6.5116685 -6.5116647 -6.5045765 -6.5045501 -6.5045091 -6.5044775 -5.7618475 -5.7618474 -3.3049113 -3.3049107 -3.2771195 -3.2771179 -3.2564086 -3.2564072 -1.5118375 -1.5116540 -1.5107012 -1.5103691 -1.5079101 -1.5078240 -1.5048618 -1.5047766 -1.5044743 -1.5043641 -1.5022653 -1.5019106 -1.5011110 -1.5010173 -1.4992860 -1.4992482 -1.4986467 -1.4984697 -1.4968691 -1.4968243 -0.0729746 -0.0637614 0.0417413 0.0511468 0.2097993 0.2417226 0.2868911 0.2962108 0.3978087 0.4118349 0.4343039 0.4641578 0.4675541 0.4735037 0.4942199 0.4973745 0.5426342 0.5497983 0.6576820 0.6616093 0.7015882 0.7294516 0.7512900 0.7589058 0.8404658 0.8871015 0.9728626 1.0592812 1.0621871 1.0792217 1.0900551 1.1166802 1.1834447 1.2132153 1.2860223 1.3440340 1.4304949 1.4605375 1.4978165 1.5141358 1.5264432 1.5464486 1.6131770 1.6432529 1.7635348 1.7713405 1.8841950 1.8958067 1.9776702 1.9973280 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)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.00000 2071 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141028 -6.5140858 -6.5140628 -6.5140548 -6.5120026 -6.5119863 -6.5116781 -6.5116704 -6.5045816 -6.5045757 -6.5045484 -6.5044956 -5.7619172 -5.7619148 -3.3036985 -3.3036941 -3.2772327 -3.2772307 -3.2565119 -3.2565089 -1.5162816 -1.5159940 -1.5103120 -1.5101333 -1.5087101 -1.5081384 -1.5055211 -1.5050508 -1.5036830 -1.5031567 -1.5029150 -1.5022455 -1.5018062 -1.5017446 -1.5013506 -1.5012236 -1.4992954 -1.4989113 -1.4971103 -1.4966224 -0.2793311 -0.1914511 -0.1333167 -0.0782736 0.2192712 0.2820163 0.3261517 0.4161893 0.4657329 0.4932807 0.4994897 0.5002278 0.5077240 0.5162367 0.5211121 0.5351471 0.5416445 0.5553260 0.7385578 0.7541618 0.7963030 0.8146477 0.8965527 0.9229195 0.9663797 1.0074620 1.0142014 1.1219005 1.1490779 1.1792375 1.2358632 1.2754357 1.3171701 1.3547741 1.4221820 1.4355189 1.4679947 1.4745809 1.5459568 1.5613193 1.5627643 1.5837023 1.6330638 1.6483173 1.6613628 1.7432949 1.7516071 1.7688479 1.7711054 1.8416672 1.8430342 1.8626187 1.8847741 1.9165381 1.9462568 1.9464366 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)) : 0.030 4078.463 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= 0.29167 0.27273 0.02222 2072 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140932 -6.5140668 -6.5140561 -6.5120035 -6.5119874 -6.5116790 -6.5116720 -6.5045836 -6.5045757 -6.5045486 -6.5044975 -5.7619169 -5.7619145 -3.3037049 -3.3037006 -3.2772321 -3.2772306 -3.2565115 -3.2565090 -1.5162536 -1.5160061 -1.5102821 -1.5101410 -1.5087555 -1.5081530 -1.5055577 -1.5051037 -1.5036935 -1.5031675 -1.5029125 -1.5022579 -1.5018836 -1.5017753 -1.5013739 -1.5012536 -1.4993161 -1.4989124 -1.4971055 -1.4966464 -0.2788115 -0.1909812 -0.1328076 -0.0778182 0.2197570 0.2824405 0.3264509 0.4163911 0.4650865 0.4937976 0.4963409 0.5029542 0.5075861 0.5155116 0.5216900 0.5351992 0.5420239 0.5552488 0.7386739 0.7544510 0.7946175 0.8115803 0.8960134 0.9178786 0.9585296 1.0077598 1.0093280 1.1237661 1.1552057 1.1861584 1.2365833 1.2761014 1.3222456 1.3538868 1.4186250 1.4281878 1.4528336 1.4887208 1.5432237 1.5526381 1.5695431 1.5917304 1.6266963 1.6482705 1.6765405 1.7431727 1.7454992 1.7588839 1.7870656 1.8146330 1.8490572 1.8684405 1.8954576 1.9087697 1.9455430 1.9628348 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= 0.29167 0.27273 0.04444 2073 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5140888 -6.5140660 -6.5140616 -6.5120017 -6.5119905 -6.5116776 -6.5116701 -6.5045830 -6.5045749 -6.5045489 -6.5044966 -5.7619159 -5.7619135 -3.3037226 -3.3037172 -3.2772304 -3.2772287 -3.2565101 -3.2565074 -1.5161674 -1.5158491 -1.5101230 -1.5100060 -1.5087646 -1.5082248 -1.5054889 -1.5051336 -1.5036475 -1.5031435 -1.5028948 -1.5022343 -1.5019173 -1.5018441 -1.5014250 -1.5012847 -1.4992746 -1.4989057 -1.4971150 -1.4966416 -0.2772528 -0.1895721 -0.1312804 -0.0764541 0.2212111 0.2837098 0.3273379 0.4169921 0.4633048 0.4920492 0.4960697 0.5039465 0.5084318 0.5139035 0.5229631 0.5351426 0.5431289 0.5550510 0.7390049 0.7553082 0.7861918 0.8068799 0.8913153 0.9074307 0.9389264 0.9908831 1.0125298 1.1275210 1.1730032 1.2026382 1.2397935 1.2776667 1.3364577 1.3462201 1.4070327 1.4213977 1.4364119 1.4883622 1.5439750 1.5576704 1.5630649 1.5967141 1.6341643 1.6560359 1.6912834 1.7350565 1.7428751 1.7587061 1.7898404 1.8049648 1.8294308 1.8694251 1.9048735 1.9269244 1.9485251 1.9779679 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= 0.29167 0.27273 0.06667 2074 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5140942 -6.5140682 -6.5140663 -6.5120010 -6.5119907 -6.5116773 -6.5116700 -6.5045827 -6.5045736 -6.5045482 -6.5044967 -5.7619143 -5.7619119 -3.3037516 -3.3037462 -3.2772277 -3.2772261 -3.2565076 -3.2565050 -1.5160119 -1.5156852 -1.5099027 -1.5098352 -1.5088497 -1.5083007 -1.5055565 -1.5052000 -1.5035996 -1.5030990 -1.5028792 -1.5022096 -1.5019810 -1.5019030 -1.5014939 -1.5013501 -1.4992635 -1.4988883 -1.4971145 -1.4966416 -0.2746574 -0.1872286 -0.1287385 -0.0741860 0.2236239 0.2858075 0.3287762 0.4179680 0.4607040 0.4882236 0.4985664 0.5023290 0.5106661 0.5120576 0.5244474 0.5345823 0.5446428 0.5548409 0.7394505 0.7566694 0.7688724 0.8052336 0.8738755 0.9035105 0.9131625 0.9670386 1.0156673 1.1312474 1.1992962 1.2161490 1.2504629 1.2792652 1.3310544 1.3557556 1.3830487 1.4130655 1.4438350 1.4751862 1.5270807 1.5573345 1.5827708 1.5936261 1.6524889 1.6602006 1.6935948 1.7304388 1.7491598 1.7609224 1.7745948 1.8108879 1.8221858 1.8603454 1.9092384 1.9518893 1.9628920 1.9781244 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)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.08889 2075 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140986 -6.5140739 -6.5140713 -6.5120003 -6.5119907 -6.5116755 -6.5116690 -6.5045821 -6.5045710 -6.5045465 -6.5044964 -5.7619120 -5.7619097 -3.3037903 -3.3037860 -3.2772238 -3.2772223 -3.2565034 -3.2565016 -1.5157770 -1.5154710 -1.5096151 -1.5095553 -1.5089397 -1.5084131 -1.5056259 -1.5052780 -1.5035229 -1.5030505 -1.5028555 -1.5021801 -1.5020553 -1.5019623 -1.5015485 -1.5014418 -1.4992417 -1.4988497 -1.4971076 -1.4966406 -0.2710290 -0.1839578 -0.1251867 -0.0710233 0.2269784 0.2887055 0.3307027 0.4192835 0.4575526 0.4843575 0.4995709 0.5015511 0.5097045 0.5132285 0.5259391 0.5332159 0.5458300 0.5549543 0.7394049 0.7476802 0.7584023 0.8042078 0.8503284 0.8841694 0.9038162 0.9395824 1.0184574 1.1343602 1.2157154 1.2291109 1.2674941 1.2807590 1.3214396 1.3500055 1.3728747 1.4104926 1.4606779 1.4702614 1.5047897 1.5512810 1.5871444 1.6046004 1.6565181 1.6659579 1.6935213 1.7233903 1.7568673 1.7637383 1.7735628 1.8003856 1.8381127 1.8644438 1.9045086 1.9616900 1.9823938 1.9924819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.11111 2076 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5141043 -6.5140810 -6.5140797 -6.5119988 -6.5119902 -6.5116752 -6.5116692 -6.5045807 -6.5045689 -6.5045458 -6.5044965 -5.7619091 -5.7619069 -3.3038402 -3.3038364 -3.2772189 -3.2772177 -3.2564998 -3.2564971 -1.5154840 -1.5151915 -1.5092907 -1.5092284 -1.5090243 -1.5085392 -1.5057588 -1.5053770 -1.5034016 -1.5030195 -1.5028187 -1.5022043 -1.5021490 -1.5020234 -1.5016583 -1.5015205 -1.4992221 -1.4988229 -1.4971052 -1.4966526 -0.2663730 -0.1797711 -0.1206320 -0.0669799 0.2312480 0.2923616 0.3330169 0.4208876 0.4540056 0.4805532 0.4961544 0.5042925 0.5077959 0.5146455 0.5272321 0.5309284 0.5459514 0.5557674 0.7238708 0.7409806 0.7601612 0.7990527 0.8297143 0.8553012 0.9006730 0.9144694 1.0209621 1.1365579 1.2049375 1.2454107 1.2766267 1.2937010 1.3149545 1.3276975 1.3754165 1.4251538 1.4530623 1.4831523 1.5036926 1.5387138 1.5821641 1.6078185 1.6537682 1.6683712 1.6951207 1.7228444 1.7478878 1.7621525 1.7870721 1.8132105 1.8462624 1.8820645 1.9084652 1.9583136 1.9884956 1.9997982 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)) : 0.060 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= 0.29167 0.27273 0.13333 2077 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5141094 -6.5140871 -6.5140850 -6.5119979 -6.5119893 -6.5116748 -6.5116683 -6.5045798 -6.5045671 -6.5045436 -6.5044975 -5.7619057 -5.7619037 -3.3038983 -3.3038956 -3.2772134 -3.2772122 -3.2564949 -3.2564925 -1.5151076 -1.5148527 -1.5092693 -1.5088584 -1.5086984 -1.5086214 -1.5058559 -1.5054938 -1.5033141 -1.5030139 -1.5027291 -1.5023249 -1.5021705 -1.5020207 -1.5017795 -1.5016311 -1.4992085 -1.4987978 -1.4970960 -1.4966539 -0.2606969 -0.1746840 -0.1150848 -0.0620755 0.2363953 0.2967167 0.3355738 0.4227224 0.4501028 0.4767669 0.4920210 0.5044983 0.5080849 0.5136928 0.5275707 0.5290148 0.5450913 0.5569919 0.7031207 0.7401879 0.7609225 0.7837513 0.8168637 0.8320823 0.8768105 0.9105105 1.0231526 1.1374383 1.1854486 1.2417404 1.2691410 1.2993695 1.3159269 1.3288594 1.3850286 1.4340840 1.4514144 1.4827917 1.5147857 1.5388463 1.5789736 1.6020103 1.6517206 1.6598211 1.6838628 1.7347115 1.7478627 1.7658200 1.7896973 1.8339860 1.8646719 1.8942917 1.9300855 1.9502271 1.9784378 1.9998087 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)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.15556 2078 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141236 -6.5141208 -6.5140961 -6.5140918 -6.5119942 -6.5119884 -6.5116723 -6.5116663 -6.5045784 -6.5045624 -6.5045400 -6.5044973 -5.7619019 -5.7618999 -3.3039651 -3.3039623 -3.2772068 -3.2772055 -3.2564891 -3.2564868 -1.5147667 -1.5145100 -1.5094515 -1.5089411 -1.5082932 -1.5082376 -1.5060154 -1.5055848 -1.5032387 -1.5030095 -1.5026763 -1.5024545 -1.5021801 -1.5020228 -1.5019080 -1.5017230 -1.4991712 -1.4987355 -1.4970600 -1.4966406 -0.2540109 -0.1687173 -0.1085586 -0.0563368 0.2423668 0.3016883 0.3381639 0.4247261 0.4457682 0.4727078 0.4869811 0.5024577 0.5079296 0.5101082 0.5271169 0.5288814 0.5439011 0.5578891 0.6855360 0.7359764 0.7574041 0.7676982 0.7967862 0.8275396 0.8494360 0.9121973 1.0248002 1.1362660 1.1621619 1.2273760 1.2461881 1.2984134 1.3057828 1.3677392 1.3788193 1.4528465 1.4558159 1.4667708 1.5152677 1.5549899 1.5837598 1.6035447 1.6464673 1.6476505 1.6731750 1.7313421 1.7505326 1.7926742 1.7943092 1.8421230 1.8872335 1.9141162 1.9316796 1.9634120 1.9660880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.17778 2079 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141339 -6.5141295 -6.5141095 -6.5141057 -6.5119933 -6.5119883 -6.5116709 -6.5116682 -6.5045791 -6.5045616 -6.5045370 -6.5044977 -5.7618977 -5.7618958 -3.3040381 -3.3040361 -3.2771996 -3.2771990 -3.2564823 -3.2564807 -1.5144012 -1.5141958 -1.5096405 -1.5091537 -1.5078385 -1.5077547 -1.5061702 -1.5057271 -1.5032649 -1.5029822 -1.5027353 -1.5025846 -1.5021753 -1.5021094 -1.5018852 -1.5018070 -1.4991301 -1.4987003 -1.4970386 -1.4966872 -0.2463282 -0.1618998 -0.1010713 -0.0498006 0.2490835 0.3071602 0.3404903 0.4268339 0.4407019 0.4674271 0.4807907 0.4986777 0.5007080 0.5108046 0.5276434 0.5279090 0.5429723 0.5579355 0.6720958 0.7237078 0.7497971 0.7557280 0.7803919 0.8250674 0.8317174 0.9142556 1.0253909 1.1313869 1.1393542 1.2062855 1.2207718 1.2988854 1.3029949 1.3609252 1.4055721 1.4348572 1.4634454 1.4820019 1.5052230 1.5659410 1.5964962 1.6178036 1.6280223 1.6419204 1.6845197 1.7211184 1.7544885 1.7966034 1.8300612 1.8446950 1.8852437 1.9263341 1.9492243 1.9544236 1.9871409 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= 0.29167 0.27273 0.20000 2080 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141431 -6.5141322 -6.5141161 -6.5141125 -6.5119903 -6.5119866 -6.5116705 -6.5116659 -6.5045763 -6.5045589 -6.5045341 -6.5044966 -5.7618932 -5.7618915 -3.3041161 -3.3041144 -3.2771920 -3.2771916 -3.2564756 -3.2564740 -1.5139671 -1.5138087 -1.5098255 -1.5093164 -1.5072712 -1.5071549 -1.5063045 -1.5058243 -1.5033303 -1.5029433 -1.5028391 -1.5025849 -1.5023088 -1.5019912 -1.5019259 -1.5016764 -1.4990934 -1.4986435 -1.4970430 -1.4966344 -0.2376662 -0.1542683 -0.0926462 -0.0425163 0.2564267 0.3129729 0.3421300 0.4289709 0.4339921 0.4590744 0.4741407 0.4901340 0.4984161 0.5098458 0.5249399 0.5283116 0.5426939 0.5570787 0.6627960 0.7079403 0.7342277 0.7488452 0.7684582 0.8134639 0.8353524 0.9159525 1.0240021 1.1159297 1.1250133 1.1839420 1.1958722 1.2954621 1.3068852 1.3473270 1.4052403 1.4232466 1.4651470 1.4977641 1.5081966 1.5665636 1.6054812 1.6100496 1.6382988 1.6543856 1.6993729 1.7221913 1.7620328 1.8007749 1.8366724 1.8529884 1.8886595 1.9174140 1.9463224 1.9847510 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)) : 0.070 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= 0.29167 0.27273 0.22222 2081 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141523 -6.5141363 -6.5141235 -6.5141221 -6.5119875 -6.5119826 -6.5116701 -6.5116672 -6.5045759 -6.5045559 -6.5045318 -6.5044968 -5.7618885 -5.7618869 -3.3041981 -3.3041965 -3.2771844 -3.2771841 -3.2564690 -3.2564669 -1.5135529 -1.5134362 -1.5099774 -1.5094873 -1.5068380 -1.5066196 -1.5063086 -1.5059484 -1.5034631 -1.5030705 -1.5028551 -1.5026537 -1.5024334 -1.5019823 -1.5017914 -1.5015172 -1.4990844 -1.4986074 -1.4970159 -1.4966279 -0.2280476 -0.1458726 -0.0833153 -0.0345504 0.2641932 0.3188926 0.3425125 0.4233618 0.4310923 0.4485495 0.4680645 0.4830814 0.4965748 0.5064855 0.5203219 0.5276908 0.5430382 0.5558586 0.6569878 0.6941871 0.7172588 0.7388591 0.7594950 0.8120161 0.8406937 0.9166685 1.0194153 1.0981642 1.1124564 1.1616030 1.1743302 1.2888976 1.3126484 1.3403899 1.3760007 1.4101998 1.4687143 1.4899030 1.5329907 1.5656968 1.5904091 1.6276835 1.6436784 1.6882373 1.7083363 1.7338307 1.7816594 1.8050101 1.8231880 1.8463450 1.9048564 1.9084046 1.9554516 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) : 0.0 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)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.24444 2082 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141626 -6.5141461 -6.5141362 -6.5141318 -6.5119864 -6.5119819 -6.5116695 -6.5116679 -6.5045773 -6.5045537 -6.5045286 -6.5044961 -5.7618837 -5.7618822 -3.3042826 -3.3042813 -3.2771764 -3.2771762 -3.2564618 -3.2564601 -1.5131645 -1.5130476 -1.5101710 -1.5097136 -1.5067946 -1.5063820 -1.5058869 -1.5057943 -1.5036126 -1.5032691 -1.5030416 -1.5027009 -1.5025579 -1.5019966 -1.5015565 -1.5013220 -1.4990629 -1.4985774 -1.4969953 -1.4966368 -0.2175020 -0.1367796 -0.0731195 -0.0259933 0.2720176 0.3245490 0.3409480 0.4075293 0.4323748 0.4402208 0.4619251 0.4772666 0.4948649 0.5005907 0.5144391 0.5253500 0.5437699 0.5550938 0.6537912 0.6834032 0.7044395 0.7230151 0.7564042 0.8162081 0.8465975 0.9156219 1.0110119 1.0824238 1.0999693 1.1392137 1.1570494 1.2807398 1.3170686 1.3380420 1.3501918 1.3863381 1.4665396 1.4754740 1.5362516 1.5651496 1.5995170 1.6387327 1.6658187 1.7003828 1.7292115 1.7534994 1.7923958 1.8090736 1.8235093 1.8372326 1.8980513 1.9097207 1.9890342 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)) : 0.070 4942.120 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 = 0.3 K= 0.29167 0.27273 0.26667 2083 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141688 -6.5141570 -6.5141460 -6.5141383 -6.5119828 -6.5119810 -6.5116688 -6.5116631 -6.5045745 -6.5045503 -6.5045229 -6.5044921 -5.7618789 -5.7618774 -3.3043674 -3.3043656 -3.2771684 -3.2771680 -3.2564541 -3.2564527 -1.5127728 -1.5126179 -1.5103707 -1.5099480 -1.5069135 -1.5065148 -1.5053294 -1.5051851 -1.5037300 -1.5034268 -1.5032090 -1.5028407 -1.5024966 -1.5019751 -1.5012711 -1.5010860 -1.4989883 -1.4985515 -1.4969594 -1.4966043 -0.2060670 -0.1270778 -0.0621137 -0.0169664 0.2791295 0.3291039 0.3371189 0.3892569 0.4281020 0.4380173 0.4559450 0.4719868 0.4898410 0.4958781 0.5082026 0.5214426 0.5447007 0.5550376 0.6524016 0.6749625 0.6967830 0.7083881 0.7548604 0.8229433 0.8526619 0.9118871 0.9999086 1.0667191 1.0901243 1.1200849 1.1418079 1.2726363 1.3066537 1.3367430 1.3404167 1.3621521 1.4506603 1.4675410 1.5287726 1.5462162 1.6391904 1.6473630 1.6782341 1.7165642 1.7330818 1.7817680 1.7973201 1.8012605 1.8334957 1.8482643 1.8970076 1.9158605 1.9937501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.28889 2084 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141660 -6.5141512 -6.5141477 -6.5119837 -6.5119818 -6.5116684 -6.5116655 -6.5045764 -6.5045501 -6.5045219 -6.5044915 -5.7618740 -5.7618727 -3.3044509 -3.3044491 -3.2771609 -3.2771603 -3.2564473 -3.2564463 -1.5124439 -1.5122997 -1.5105571 -1.5101763 -1.5070888 -1.5066647 -1.5047559 -1.5046018 -1.5038770 -1.5035529 -1.5033820 -1.5030358 -1.5024738 -1.5019587 -1.5010417 -1.5008840 -1.4989722 -1.4985595 -1.4969504 -1.4966318 -0.1937941 -0.1168886 -0.0503721 -0.0076369 0.2837005 0.3278613 0.3352507 0.3720975 0.4182221 0.4395265 0.4514939 0.4668830 0.4795294 0.4950458 0.5026670 0.5165398 0.5456891 0.5553278 0.6521338 0.6684879 0.6921014 0.6993470 0.7532328 0.8309136 0.8584229 0.9046593 0.9883070 1.0514399 1.0795343 1.1080044 1.1286321 1.2622442 1.2847397 1.3295140 1.3367277 1.3529986 1.4335101 1.4580362 1.5184420 1.5328789 1.6479836 1.6745338 1.6885194 1.7124096 1.7484959 1.7783976 1.7938304 1.8361096 1.8463071 1.8594906 1.8964897 1.9429031 1.9892702 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)) : 0.170 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= 0.29167 0.27273 0.31111 2085 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141785 -6.5141639 -6.5141589 -6.5119859 -6.5119837 -6.5116672 -6.5116657 -6.5045756 -6.5045491 -6.5045216 -6.5044917 -5.7618694 -5.7618682 -3.3045322 -3.3045298 -3.2771534 -3.2771531 -3.2564407 -3.2564400 -1.5121691 -1.5119680 -1.5107420 -1.5104367 -1.5072624 -1.5068416 -1.5043973 -1.5041464 -1.5039615 -1.5035967 -1.5035480 -1.5032419 -1.5024170 -1.5019476 -1.5008003 -1.5006506 -1.4989204 -1.4985235 -1.4969505 -1.4966796 -0.1807484 -0.1063766 -0.0379948 0.0017699 0.2820312 0.3213875 0.3361099 0.3585967 0.4057940 0.4408995 0.4488161 0.4626054 0.4685111 0.4941573 0.4988936 0.5113841 0.5466492 0.5555339 0.6524384 0.6640506 0.6866778 0.6988034 0.7511543 0.8392181 0.8632494 0.8939506 0.9779330 1.0378785 1.0664836 1.1015051 1.1203235 1.2437515 1.2662990 1.3143862 1.3260891 1.3627550 1.4180156 1.4504293 1.4963308 1.5358347 1.6448209 1.6707295 1.7029507 1.7189939 1.7569552 1.7611193 1.8291833 1.8376655 1.8569289 1.8964336 1.9034384 1.9687854 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)) : 0.070 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= 0.29167 0.27273 0.33333 2086 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141946 -6.5141886 -6.5141705 -6.5141678 -6.5119851 -6.5119849 -6.5116696 -6.5116665 -6.5045766 -6.5045483 -6.5045210 -6.5044904 -5.7618651 -5.7618640 -3.3046082 -3.3046065 -3.2771471 -3.2771463 -3.2564344 -3.2564339 -1.5119522 -1.5116907 -1.5109116 -1.5106153 -1.5074132 -1.5070553 -1.5043784 -1.5041274 -1.5038299 -1.5037217 -1.5032800 -1.5031375 -1.5023540 -1.5019512 -1.5005405 -1.5003892 -1.4988831 -1.4985215 -1.4969666 -1.4967002 -0.1670201 -0.0957702 -0.0251222 0.0109547 0.2719689 0.3142572 0.3344921 0.3513338 0.3924262 0.4412060 0.4464223 0.4572573 0.4624620 0.4915520 0.4976290 0.5068813 0.5474954 0.5554050 0.6529057 0.6615974 0.6832719 0.7024840 0.7487035 0.8461305 0.8662402 0.8817244 0.9694244 1.0272098 1.0529738 1.0968033 1.1182900 1.2198520 1.2480685 1.3030130 1.3127927 1.3747733 1.4048274 1.4477685 1.4744392 1.5425693 1.6310400 1.6639207 1.7017072 1.7199278 1.7360816 1.7969056 1.8269621 1.8554639 1.8773958 1.9130850 1.9465065 1.9781640 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)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.35556 2087 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142037 -6.5142009 -6.5141779 -6.5141750 -6.5119850 -6.5119838 -6.5116692 -6.5116672 -6.5045771 -6.5045480 -6.5045195 -6.5044887 -5.7618610 -5.7618601 -3.3046788 -3.3046772 -3.2771406 -3.2771395 -3.2564287 -3.2564281 -1.5118376 -1.5114529 -1.5110295 -1.5106894 -1.5075455 -1.5072329 -1.5044808 -1.5042534 -1.5039789 -1.5038643 -1.5028157 -1.5027996 -1.5022671 -1.5019440 -1.5002749 -1.5001514 -1.4988429 -1.4985450 -1.4969483 -1.4966971 -0.1527282 -0.0853890 -0.0119508 0.0195304 0.2572346 0.3029357 0.3294180 0.3507414 0.3801259 0.4384794 0.4453741 0.4499118 0.4642194 0.4883324 0.4967206 0.5040359 0.5481600 0.5548639 0.6534334 0.6606863 0.6825336 0.7081093 0.7462865 0.8454731 0.8672851 0.8740742 0.9627928 1.0207060 1.0400302 1.0950240 1.1193551 1.1957213 1.2272532 1.2943658 1.2978373 1.3842868 1.3985711 1.4415563 1.4631744 1.5494769 1.6135030 1.6505306 1.6984930 1.7127568 1.7286656 1.8066574 1.8374843 1.8684086 1.9032285 1.9438534 1.9799667 1.9856400 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 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= 0.29167 0.27273 0.37778 2088 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142091 -6.5142057 -6.5141852 -6.5141827 -6.5119863 -6.5119830 -6.5116683 -6.5116669 -6.5045785 -6.5045462 -6.5045178 -6.5044871 -5.7618574 -5.7618565 -3.3047415 -3.3047402 -3.2771346 -3.2771338 -3.2564231 -3.2564227 -1.5117854 -1.5112823 -1.5111252 -1.5106896 -1.5076081 -1.5074068 -1.5045648 -1.5044458 -1.5041262 -1.5039797 -1.5024891 -1.5023883 -1.5020817 -1.5019011 -1.5000259 -1.4998834 -1.4988066 -1.4985283 -1.4969231 -1.4967053 -0.1380362 -0.0756776 0.0012375 0.0270472 0.2419760 0.2884860 0.3203628 0.3499203 0.3733526 0.4340750 0.4417486 0.4497270 0.4675603 0.4851892 0.4950390 0.5030465 0.5485494 0.5539838 0.6541151 0.6606659 0.6839539 0.7146080 0.7446322 0.8326742 0.8665395 0.8753238 0.9581638 1.0189378 1.0290418 1.0962244 1.1205273 1.1734739 1.2057593 1.2805686 1.2872669 1.3848808 1.4043138 1.4272288 1.4690590 1.5519857 1.5998172 1.6324011 1.6795458 1.7155855 1.7315185 1.7906855 1.8591263 1.8819448 1.9309206 1.9711386 1.9873691 1.9965363 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 90 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 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.40000 2089 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142094 -6.5141899 -6.5141882 -6.5119842 -6.5119815 -6.5116680 -6.5116662 -6.5045761 -6.5045462 -6.5045187 -6.5044846 -5.7618542 -5.7618535 -3.3047963 -3.3047946 -3.2771297 -3.2771290 -3.2564186 -3.2564174 -1.5117667 -1.5113705 -1.5110106 -1.5106154 -1.5076911 -1.5075277 -1.5046760 -1.5045351 -1.5042569 -1.5041043 -1.5023598 -1.5020876 -1.5018092 -1.5016779 -1.4997724 -1.4996688 -1.4987584 -1.4985335 -1.4969351 -1.4967906 -0.1231710 -0.0672435 0.0140261 0.0330742 0.2284641 0.2733939 0.3090825 0.3409176 0.3766501 0.4298092 0.4384803 0.4528280 0.4709259 0.4821357 0.4934593 0.5027073 0.5485816 0.5529808 0.6549943 0.6610007 0.6870003 0.7208712 0.7447766 0.8155491 0.8614212 0.8804213 0.9558038 1.0188130 1.0244364 1.0975101 1.1205388 1.1551466 1.1853453 1.2644573 1.2788469 1.3828571 1.4010587 1.4301764 1.4805547 1.5435632 1.5962134 1.6139540 1.6570251 1.7198209 1.7366297 1.7756551 1.8704247 1.8933299 1.9553118 1.9718569 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 90 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 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.42222 2090 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142221 -6.5142199 -6.5141941 -6.5141920 -6.5119833 -6.5119794 -6.5116691 -6.5116651 -6.5045752 -6.5045470 -6.5045169 -6.5044822 -5.7618516 -5.7618510 -3.3048414 -3.3048400 -3.2771256 -3.2771248 -3.2564150 -3.2564135 -1.5117801 -1.5114615 -1.5108854 -1.5105327 -1.5077540 -1.5076597 -1.5047609 -1.5046589 -1.5043431 -1.5042227 -1.5022996 -1.5019634 -1.5015419 -1.5014488 -1.4995886 -1.4994778 -1.4987179 -1.4985169 -1.4969113 -1.4967929 -0.1084484 -0.0608776 0.0257585 0.0374348 0.2178311 0.2592512 0.2980634 0.3278891 0.3842801 0.4257444 0.4374995 0.4565562 0.4734524 0.4791218 0.4927240 0.5021415 0.5482599 0.5521012 0.6559551 0.6613979 0.6912072 0.7258133 0.7476616 0.7980678 0.8541145 0.8841100 0.9557101 1.0167035 1.0301784 1.0933347 1.1193834 1.1442285 1.1674262 1.2477631 1.2731055 1.3709699 1.4027691 1.4450140 1.4942754 1.5272192 1.5865401 1.6100570 1.6352172 1.7170999 1.7439118 1.7661812 1.8765157 1.9011261 1.9517120 1.9911097 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 89 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 1093.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.44444 2091 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142264 -6.5141996 -6.5141966 -6.5119799 -6.5119775 -6.5116708 -6.5116637 -6.5045752 -6.5045448 -6.5045153 -6.5044805 -5.7618497 -5.7618492 -3.3048766 -3.3048748 -3.2771223 -3.2771214 -3.2564115 -3.2564103 -1.5117946 -1.5115089 -1.5108003 -1.5104629 -1.5078527 -1.5077277 -1.5048240 -1.5047521 -1.5044062 -1.5043107 -1.5022518 -1.5019292 -1.5013161 -1.5012295 -1.4994302 -1.4993633 -1.4986739 -1.4984850 -1.4968729 -1.4968044 -0.0943114 -0.0574772 0.0350352 0.0408625 0.2104140 0.2472209 0.2895191 0.3144787 0.3923166 0.4218185 0.4383249 0.4602911 0.4744931 0.4763323 0.4929971 0.5011069 0.5478105 0.5514268 0.6568451 0.6617221 0.6960082 0.7295502 0.7527596 0.7816867 0.8463097 0.8852615 0.9574624 1.0188473 1.0389974 1.0822418 1.1139179 1.1431162 1.1546685 1.2307902 1.2715151 1.3549984 1.4126779 1.4618471 1.5027667 1.5157682 1.5669010 1.6079193 1.6264169 1.7061362 1.7519791 1.7632819 1.8795583 1.9034606 1.9502705 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 90 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)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.46667 2092 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142312 -6.5142296 -6.5142035 -6.5141987 -6.5119807 -6.5119785 -6.5116714 -6.5116640 -6.5045751 -6.5045451 -6.5045156 -6.5044795 -5.7618483 -5.7618480 -3.3048996 -3.3048987 -3.2771204 -3.2771193 -3.2564095 -3.2564083 -1.5118283 -1.5115991 -1.5107360 -1.5104146 -1.5079225 -1.5077929 -1.5048720 -1.5048112 -1.5044647 -1.5043383 -1.5022434 -1.5019054 -1.5011668 -1.5010817 -1.4993296 -1.4992881 -1.4986506 -1.4984743 -1.4968754 -1.4968237 -0.0813722 -0.0578103 0.0389722 0.0457722 0.2059364 0.2383328 0.2850657 0.3024690 0.3993554 0.4180354 0.4400793 0.4635569 0.4727700 0.4753598 0.4939692 0.4997469 0.5475072 0.5509022 0.6575241 0.6619316 0.7004908 0.7333631 0.7579319 0.7675833 0.8396660 0.8845970 0.9600096 1.0253808 1.0473344 1.0697112 1.1045158 1.1387447 1.1569587 1.2147049 1.2733233 1.3411742 1.4254675 1.4772712 1.4895059 1.5298478 1.5471784 1.5883345 1.6386120 1.6910971 1.7587653 1.7636391 1.8811242 1.9003606 1.9568130 1.9982598 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 90 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 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.27273 0.48889 2093 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142313 -6.5142298 -6.5142038 -6.5141990 -6.5119804 -6.5119782 -6.5116702 -6.5116639 -6.5045748 -6.5045443 -6.5045141 -6.5044791 -5.7618475 -5.7618474 -3.3049110 -3.3049104 -3.2771192 -3.2771181 -3.2564083 -3.2564073 -1.5118393 -1.5116203 -1.5106946 -1.5103874 -1.5079144 -1.5078207 -1.5048876 -1.5047947 -1.5044731 -1.5043630 -1.5022237 -1.5018761 -1.5010823 -1.5010033 -1.4992740 -1.4992382 -1.4986257 -1.4984652 -1.4968579 -1.4968335 -0.0704834 -0.0621146 0.0398284 0.0495001 0.2038792 0.2335492 0.2850177 0.2937521 0.4042955 0.4148527 0.4415442 0.4658118 0.4706919 0.4750244 0.4949932 0.4985549 0.5474117 0.5505781 0.6578929 0.6620301 0.7033043 0.7375125 0.7567838 0.7620226 0.8357724 0.8836839 0.9618497 1.0349844 1.0460599 1.0653967 1.0962948 1.1338119 1.1651783 1.2026295 1.2758539 1.3327245 1.4374518 1.4709819 1.4968038 1.5300898 1.5485229 1.5679976 1.6522104 1.6764132 1.7626971 1.7643673 1.8821084 1.8967466 1.9672038 1.9861745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.29167 0.31818 0.00000 2094 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140878 -6.5140636 -6.5140554 -6.5120044 -6.5119945 -6.5116788 -6.5116705 -6.5045817 -6.5045737 -6.5045482 -6.5045032 -5.7619170 -5.7619151 -3.3036983 -3.3036947 -3.2772330 -3.2772315 -3.2565120 -3.2565091 -1.5162534 -1.5160269 -1.5103166 -1.5101803 -1.5087049 -1.5082148 -1.5055043 -1.5050904 -1.5036574 -1.5031258 -1.5029803 -1.5023605 -1.5017905 -1.5016834 -1.5014197 -1.5012886 -1.4992419 -1.4988967 -1.4971430 -1.4967070 -0.2730688 -0.1998120 -0.1326100 -0.0839089 0.2309157 0.2875723 0.3418653 0.4108227 0.4604719 0.4901890 0.4930725 0.4987567 0.5092155 0.5162909 0.5208334 0.5326942 0.5415126 0.5538325 0.7245374 0.7399598 0.8119970 0.8222172 0.8925525 0.9104740 0.9702976 1.0044120 1.0106433 1.1102684 1.1510953 1.1782561 1.2583003 1.2896428 1.3226804 1.3525662 1.4475378 1.4475871 1.4728347 1.4927692 1.5376244 1.5671541 1.5734495 1.5832498 1.6227430 1.6480341 1.6562330 1.7242219 1.7374986 1.7455427 1.7852287 1.8157576 1.8198695 1.8478962 1.9043480 1.9205814 1.9280434 1.9486865 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)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.02222 2095 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141032 -6.5140886 -6.5140644 -6.5140590 -6.5120033 -6.5119906 -6.5116779 -6.5116702 -6.5045800 -6.5045731 -6.5045473 -6.5045019 -5.7619167 -5.7619147 -3.3037045 -3.3037006 -3.2772322 -3.2772304 -3.2565113 -3.2565085 -1.5162322 -1.5159965 -1.5102672 -1.5101461 -1.5087181 -1.5082482 -1.5055068 -1.5051102 -1.5036379 -1.5030986 -1.5029740 -1.5023328 -1.5017812 -1.5017017 -1.5014228 -1.5013016 -1.4992301 -1.4988892 -1.4971183 -1.4966839 -0.2725507 -0.1993331 -0.1321058 -0.0834489 0.2313851 0.2879898 0.3421507 0.4110258 0.4599052 0.4885158 0.4937677 0.5001790 0.5087642 0.5154829 0.5215031 0.5330037 0.5416866 0.5537272 0.7246390 0.7402302 0.8087672 0.8205920 0.8916524 0.9058667 0.9624783 1.0039554 1.0063707 1.1118418 1.1576736 1.1859299 1.2587597 1.2899852 1.3271681 1.3541203 1.4345751 1.4484218 1.4591927 1.5045996 1.5389277 1.5618103 1.5672949 1.5885407 1.6181409 1.6523535 1.6700771 1.7237854 1.7339313 1.7494920 1.7845783 1.7967093 1.8343924 1.8543304 1.9056973 1.9068202 1.9303434 1.9633748 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.04444 2096 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140891 -6.5140642 -6.5140588 -6.5120015 -6.5119874 -6.5116764 -6.5116692 -6.5045792 -6.5045711 -6.5045448 -6.5045015 -5.7619157 -5.7619137 -3.3037222 -3.3037171 -3.2772303 -3.2772287 -3.2565098 -3.2565070 -1.5161069 -1.5158659 -1.5100798 -1.5100129 -1.5087038 -1.5082712 -1.5054556 -1.5051567 -1.5035777 -1.5030506 -1.5029481 -1.5023069 -1.5018436 -1.5017200 -1.5014407 -1.5013356 -1.4991992 -1.4988690 -1.4970914 -1.4966821 -0.2709975 -0.1978977 -0.1305940 -0.0820710 0.2327900 0.2892360 0.3429926 0.4116268 0.4583178 0.4851712 0.4956098 0.5025941 0.5078135 0.5137124 0.5228972 0.5335996 0.5422764 0.5533855 0.7249278 0.7410285 0.7965751 0.8193290 0.8834849 0.8991089 0.9430163 0.9870723 1.0091963 1.1153667 1.1760578 1.2058786 1.2595731 1.2898992 1.3396742 1.3554153 1.4170797 1.4374842 1.4460038 1.5043144 1.5395592 1.5533184 1.5701792 1.5810927 1.6301081 1.6585573 1.6859635 1.7303782 1.7328870 1.7508398 1.7718739 1.7989672 1.8320787 1.8602213 1.8955896 1.9196698 1.9367552 1.9669195 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)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2301.378 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.06667 2097 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140946 -6.5140698 -6.5140679 -6.5120007 -6.5119903 -6.5116751 -6.5116691 -6.5045796 -6.5045706 -6.5045459 -6.5045014 -5.7619141 -5.7619121 -3.3037511 -3.3037463 -3.2772275 -3.2772259 -3.2565071 -3.2565046 -1.5159742 -1.5157044 -1.5099221 -1.5098440 -1.5088019 -1.5083771 -1.5055063 -1.5052243 -1.5035311 -1.5030205 -1.5029469 -1.5022871 -1.5019276 -1.5018713 -1.5015029 -1.5014072 -1.4991859 -1.4988513 -1.4971061 -1.4966778 -0.2684115 -0.1955097 -0.1280779 -0.0797809 0.2351170 0.2912941 0.3443456 0.4126029 0.4559445 0.4814301 0.4982950 0.5029335 0.5083684 0.5115932 0.5244603 0.5337444 0.5433784 0.5527983 0.7253428 0.7422837 0.7772091 0.8189337 0.8636672 0.8981471 0.9174186 0.9631698 1.0120997 1.1192464 1.2026182 1.2307928 1.2599741 1.2876980 1.3460656 1.3624788 1.3922910 1.4344482 1.4412302 1.4878402 1.5313302 1.5412302 1.5691241 1.5908053 1.6478354 1.6598097 1.6904430 1.7287820 1.7497283 1.7546837 1.7675487 1.8016343 1.8281559 1.8533681 1.8959093 1.9412105 1.9478086 1.9647995 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)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.08889 2098 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140991 -6.5140742 -6.5140721 -6.5119998 -6.5119901 -6.5116746 -6.5116687 -6.5045790 -6.5045685 -6.5045452 -6.5045013 -5.7619118 -5.7619098 -3.3037904 -3.3037861 -3.2772237 -3.2772222 -3.2565038 -3.2565012 -1.5157434 -1.5154896 -1.5095978 -1.5095605 -1.5088927 -1.5084638 -1.5055875 -1.5053132 -1.5034580 -1.5029790 -1.5029173 -1.5022603 -1.5020083 -1.5019334 -1.5015902 -1.5014821 -1.4991679 -1.4988316 -1.4971021 -1.4966762 -0.2647963 -0.1921762 -0.1245623 -0.0765864 0.2383466 0.2941354 0.3461308 0.4139176 0.4530039 0.4776799 0.5005471 0.5015660 0.5093420 0.5107682 0.5259885 0.5328377 0.5447441 0.5520760 0.7257500 0.7437188 0.7546885 0.8159616 0.8420297 0.8879943 0.8996833 0.9358706 1.0147690 1.1227402 1.2299696 1.2436683 1.2677819 1.2856256 1.3403575 1.3624491 1.3824792 1.4246796 1.4610980 1.4695448 1.5174008 1.5318944 1.5607484 1.5987803 1.6548186 1.6713149 1.6900594 1.7237278 1.7542232 1.7612015 1.7795044 1.7986207 1.8389255 1.8541417 1.8953736 1.9401463 1.9759148 1.9820897 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)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.11111 2099 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5141050 -6.5140814 -6.5140784 -6.5119982 -6.5119902 -6.5116745 -6.5116678 -6.5045781 -6.5045670 -6.5045441 -6.5045020 -5.7619089 -5.7619071 -3.3038399 -3.3038365 -3.2772188 -3.2772175 -3.2564997 -3.2564974 -1.5154543 -1.5152110 -1.5092688 -1.5092108 -1.5089954 -1.5085767 -1.5056958 -1.5054177 -1.5033729 -1.5029899 -1.5028393 -1.5022473 -1.5021392 -1.5019948 -1.5017048 -1.5015730 -1.4991585 -1.4988053 -1.4970959 -1.4966822 -0.2601576 -0.1879076 -0.1200546 -0.0725012 0.2424463 0.2977150 0.3482222 0.4155236 0.4496246 0.4740731 0.4972730 0.5047198 0.5072451 0.5130153 0.5272967 0.5305891 0.5455341 0.5516792 0.7252180 0.7315836 0.7460612 0.8009895 0.8304067 0.8603634 0.8957556 0.9117259 1.0172573 1.1255133 1.2241041 1.2532851 1.2819389 1.2962955 1.3265966 1.3523926 1.3859339 1.4267994 1.4553912 1.4848646 1.5118725 1.5174833 1.5598549 1.5901957 1.6537447 1.6815104 1.6903935 1.7243004 1.7502537 1.7597444 1.7837047 1.8155670 1.8543652 1.8712437 1.9004228 1.9366254 1.9803474 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)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.13333 2100 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5141096 -6.5140871 -6.5140847 -6.5119959 -6.5119894 -6.5116731 -6.5116681 -6.5045777 -6.5045640 -6.5045429 -6.5045028 -5.7619055 -5.7619038 -3.3038981 -3.3038958 -3.2772131 -3.2772120 -3.2564950 -3.2564925 -1.5150836 -1.5148730 -1.5092134 -1.5088391 -1.5087178 -1.5086539 -1.5058151 -1.5055137 -1.5032776 -1.5030026 -1.5027301 -1.5023113 -1.5021962 -1.5019943 -1.5018142 -1.5016744 -1.4991661 -1.4987610 -1.4970834 -1.4966727 -0.2545033 -0.1827185 -0.1145654 -0.0675438 0.2473703 0.3019698 0.3504340 0.4173677 0.4458261 0.4706670 0.4933084 0.5042913 0.5085729 0.5136429 0.5272384 0.5283873 0.5449823 0.5520733 0.7085345 0.7263071 0.7469805 0.7782985 0.8193852 0.8420528 0.8725991 0.9078141 1.0195346 1.1272304 1.2010373 1.2491510 1.2759282 1.3115337 1.3304690 1.3469266 1.3896741 1.4274814 1.4541838 1.4877417 1.5131450 1.5238929 1.5664572 1.5811073 1.6523169 1.6654794 1.6870123 1.7313259 1.7421209 1.7744576 1.7874581 1.8273321 1.8776501 1.8916812 1.9165086 1.9337333 1.9727700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.15556 2101 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141232 -6.5141212 -6.5140990 -6.5140944 -6.5119956 -6.5119891 -6.5116726 -6.5116673 -6.5045778 -6.5045606 -6.5045409 -6.5045026 -5.7619017 -5.7619001 -3.3039645 -3.3039627 -3.2772070 -3.2772058 -3.2564886 -3.2564870 -1.5147541 -1.5145509 -1.5094110 -1.5089927 -1.5083138 -1.5082761 -1.5059832 -1.5056450 -1.5032222 -1.5030378 -1.5026568 -1.5024582 -1.5022133 -1.5020229 -1.5019143 -1.5018120 -1.4991399 -1.4987288 -1.4970632 -1.4966761 -0.2478440 -0.1766283 -0.1081085 -0.0617399 0.2530511 0.3068118 0.3524967 0.4194009 0.4415143 0.4673836 0.4886171 0.5019822 0.5096337 0.5111480 0.5256842 0.5284686 0.5435897 0.5526423 0.6902061 0.7234886 0.7444249 0.7599032 0.7967527 0.8366711 0.8490232 0.9098212 1.0214062 1.1272862 1.1754058 1.2311612 1.2565262 1.3066985 1.3381158 1.3663306 1.3833930 1.4341985 1.4508210 1.4892889 1.5077210 1.5445922 1.5836343 1.5848016 1.6421370 1.6510405 1.6785640 1.7217348 1.7435024 1.7908306 1.8075962 1.8336419 1.8803011 1.9169856 1.9336789 1.9491877 1.9758138 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= 0.29167 0.31818 0.17778 2102 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141334 -6.5141278 -6.5141061 -6.5141018 -6.5119909 -6.5119869 -6.5116707 -6.5116669 -6.5045743 -6.5045566 -6.5045369 -6.5045016 -5.7618975 -5.7618959 -3.3040376 -3.3040354 -3.2771995 -3.2771986 -3.2564824 -3.2564802 -1.5143676 -1.5141990 -1.5095665 -1.5091398 -1.5078380 -1.5077366 -1.5061255 -1.5057498 -1.5032433 -1.5029678 -1.5026863 -1.5025310 -1.5021642 -1.5021418 -1.5018429 -1.5018090 -1.4990906 -1.4986785 -1.4970402 -1.4966562 -0.2401935 -0.1696637 -0.1007020 -0.0551242 0.2593908 0.3121198 0.3540265 0.4215553 0.4364367 0.4638632 0.4829081 0.4995687 0.5007724 0.5124921 0.5256914 0.5280091 0.5422667 0.5526843 0.6759350 0.7144526 0.7367722 0.7502331 0.7762812 0.8179162 0.8467450 0.9124854 1.0224287 1.1245619 1.1504809 1.2075099 1.2325227 1.2999670 1.3342787 1.3681777 1.4011717 1.4064820 1.4797242 1.4900113 1.5068168 1.5560913 1.5970115 1.6095976 1.6218526 1.6420029 1.6847621 1.7112009 1.7477337 1.7935120 1.8361054 1.8387889 1.8737558 1.9249620 1.9656751 1.9720131 1.9853012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.20000 2103 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141433 -6.5141328 -6.5141150 -6.5141096 -6.5119885 -6.5119861 -6.5116701 -6.5116665 -6.5045754 -6.5045515 -6.5045353 -6.5045032 -5.7618930 -5.7618916 -3.3041161 -3.3041145 -3.2771920 -3.2771916 -3.2564752 -3.2564742 -1.5139562 -1.5138061 -1.5097481 -1.5093334 -1.5072820 -1.5071488 -1.5062581 -1.5058673 -1.5033222 -1.5029524 -1.5028068 -1.5025872 -1.5023012 -1.5020378 -1.5019046 -1.5016761 -1.4990769 -1.4986501 -1.4970033 -1.4967002 -0.2315701 -0.1618595 -0.0923714 -0.0477439 0.2662304 0.3177221 0.3545021 0.4234727 0.4302396 0.4590955 0.4760240 0.4904677 0.4974028 0.5117756 0.5233534 0.5284081 0.5415597 0.5521942 0.6658972 0.7008100 0.7280432 0.7399795 0.7628559 0.8025580 0.8507271 0.9150460 1.0217883 1.1170787 1.1286720 1.1847117 1.2061089 1.2886148 1.3344698 1.3615485 1.3791144 1.4058770 1.4908207 1.5098962 1.5171555 1.5584225 1.5917655 1.6134832 1.6334450 1.6479427 1.6965653 1.7154035 1.7563814 1.7934755 1.8300362 1.8425737 1.8991000 1.9233503 1.9661881 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)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.22222 2104 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141524 -6.5141396 -6.5141267 -6.5141240 -6.5119876 -6.5119839 -6.5116664 -6.5116642 -6.5045732 -6.5045492 -6.5045327 -6.5045000 -5.7618883 -5.7618870 -3.3041984 -3.3041971 -3.2771841 -3.2771837 -3.2564682 -3.2564671 -1.5135099 -1.5134169 -1.5099519 -1.5095522 -1.5068401 -1.5066716 -1.5062716 -1.5059691 -1.5034473 -1.5030752 -1.5029305 -1.5026325 -1.5024399 -1.5019791 -1.5017557 -1.5015139 -1.4990392 -1.4986224 -1.4969653 -1.4966632 -0.2219973 -0.1532620 -0.0831486 -0.0396615 0.2733140 0.3233710 0.3532711 0.4190795 0.4276376 0.4518556 0.4692612 0.4817735 0.4953304 0.5082246 0.5189228 0.5280331 0.5415869 0.5519253 0.6594990 0.6886717 0.7142641 0.7301790 0.7531853 0.7980377 0.8557014 0.9169424 1.0182952 1.1028562 1.1126899 1.1654856 1.1791165 1.2753005 1.3339169 1.3458882 1.3671049 1.3897699 1.4959563 1.5114177 1.5417287 1.5655406 1.5736590 1.6227719 1.6344707 1.6821212 1.7072393 1.7303360 1.7779386 1.7877258 1.8176921 1.8463064 1.9169135 1.9206562 1.9729267 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)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.24444 2105 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141620 -6.5141471 -6.5141364 -6.5141316 -6.5119870 -6.5119829 -6.5116687 -6.5116646 -6.5045727 -6.5045488 -6.5045320 -6.5045002 -5.7618836 -5.7618822 -3.3042829 -3.3042814 -3.2771767 -3.2771759 -3.2564615 -3.2564603 -1.5131459 -1.5130466 -1.5101480 -1.5097598 -1.5067676 -1.5064319 -1.5058789 -1.5057838 -1.5036037 -1.5032542 -1.5030905 -1.5027398 -1.5024911 -1.5020057 -1.5015382 -1.5013339 -1.4990053 -1.4986003 -1.4969849 -1.4966548 -0.2115064 -0.1439327 -0.0730758 -0.0309626 0.2801694 0.3286825 0.3496570 0.4061456 0.4292174 0.4438822 0.4634313 0.4749010 0.4936080 0.5018981 0.5131564 0.5256188 0.5421796 0.5526749 0.6558487 0.6796811 0.7013358 0.7173236 0.7486093 0.8006435 0.8609341 0.9174651 1.0109962 1.0856435 1.1013364 1.1491461 1.1531232 1.2633560 1.3106600 1.3446020 1.3575877 1.3763561 1.4900922 1.4981762 1.5499635 1.5546849 1.5982405 1.6228567 1.6607594 1.6994948 1.7206924 1.7562203 1.7727673 1.8110973 1.8152779 1.8505622 1.9102103 1.9166775 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= 0.29167 0.31818 0.26667 2106 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141685 -6.5141575 -6.5141462 -6.5141387 -6.5119833 -6.5119817 -6.5116681 -6.5116636 -6.5045720 -6.5045461 -6.5045272 -6.5044966 -5.7618787 -5.7618775 -3.3043673 -3.3043660 -3.2771684 -3.2771681 -3.2564541 -3.2564531 -1.5127667 -1.5126277 -1.5103277 -1.5099811 -1.5068922 -1.5065619 -1.5053364 -1.5051933 -1.5037389 -1.5034206 -1.5032649 -1.5028808 -1.5024437 -1.5019789 -1.5012779 -1.5010968 -1.4989424 -1.4985726 -1.4969570 -1.4966289 -0.2001373 -0.1339540 -0.0622103 -0.0217609 0.2858390 0.3328852 0.3434849 0.3903297 0.4269688 0.4402127 0.4576787 0.4694888 0.4917308 0.4941136 0.5067342 0.5213813 0.5431678 0.5543371 0.6540749 0.6730775 0.6925355 0.7049125 0.7470787 0.8065423 0.8659265 0.9156973 1.0004003 1.0684239 1.0937993 1.1296842 1.1340870 1.2529408 1.2839853 1.3302468 1.3530247 1.3751563 1.4751816 1.4842072 1.5304129 1.5562110 1.6220075 1.6418049 1.6792020 1.7150223 1.7271009 1.7632993 1.8008865 1.8067154 1.8383960 1.8649613 1.9030865 1.9155937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.28889 2107 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141691 -6.5141523 -6.5141515 -6.5119848 -6.5119825 -6.5116698 -6.5116641 -6.5045718 -6.5045444 -6.5045293 -6.5044961 -5.7618741 -5.7618728 -3.3044513 -3.3044498 -3.2771612 -3.2771603 -3.2564475 -3.2564464 -1.5124514 -1.5122995 -1.5105335 -1.5102213 -1.5070724 -1.5067551 -1.5047713 -1.5046311 -1.5038930 -1.5035687 -1.5034394 -1.5031227 -1.5024026 -1.5019638 -1.5010231 -1.5008710 -1.4989264 -1.4985617 -1.4969671 -1.4966962 -0.1879439 -0.1234386 -0.0506284 -0.0122145 0.2882862 0.3317752 0.3387937 0.3748442 0.4183684 0.4422928 0.4525682 0.4648266 0.4830352 0.4921799 0.5009640 0.5160740 0.5443828 0.5562687 0.6534420 0.6679223 0.6870150 0.6975803 0.7463322 0.8140536 0.8701206 0.9106516 0.9885121 1.0530084 1.0855248 1.1136544 1.1194110 1.2387304 1.2632668 1.3075047 1.3506740 1.3791043 1.4549142 1.4755966 1.5078339 1.5616059 1.6248832 1.6626512 1.6957803 1.7151731 1.7429800 1.7792768 1.7971045 1.8423527 1.8503165 1.8815273 1.8993417 1.9356978 1.9954592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.31111 2108 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141873 -6.5141816 -6.5141658 -6.5141608 -6.5119868 -6.5119837 -6.5116689 -6.5116658 -6.5045727 -6.5045442 -6.5045299 -6.5044950 -5.7618694 -5.7618683 -3.3045324 -3.3045303 -3.2771535 -3.2771529 -3.2564413 -3.2564397 -1.5121782 -1.5119586 -1.5107368 -1.5104735 -1.5072526 -1.5069375 -1.5044072 -1.5041800 -1.5039848 -1.5036621 -1.5035513 -1.5033039 -1.5023553 -1.5019541 -1.5007872 -1.5006257 -1.4988860 -1.4985381 -1.4969673 -1.4967266 -0.1749954 -0.1125389 -0.0384332 -0.0025361 0.2842625 0.3230242 0.3386231 0.3627572 0.4071397 0.4453523 0.4490612 0.4605386 0.4731132 0.4913694 0.4969031 0.5105974 0.5456866 0.5579659 0.6533604 0.6642545 0.6825617 0.6973389 0.7455571 0.8222704 0.8728610 0.9018551 0.9773403 1.0406973 1.0707922 1.1057392 1.1099660 1.2164353 1.2494454 1.2892226 1.3409532 1.3868177 1.4340536 1.4722562 1.4863287 1.5684561 1.6225039 1.6605163 1.7011906 1.7269492 1.7582708 1.7807140 1.8224109 1.8439765 1.8852042 1.8986654 1.9023486 1.9632216 1.9931298 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= 0.29167 0.31818 0.33333 2109 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141947 -6.5141897 -6.5141708 -6.5141687 -6.5119860 -6.5119826 -6.5116682 -6.5116642 -6.5045714 -6.5045426 -6.5045274 -6.5044930 -5.7618650 -5.7618640 -3.3046083 -3.3046065 -3.2771464 -3.2771458 -3.2564347 -3.2564331 -1.5119402 -1.5116808 -1.5108721 -1.5106296 -1.5073971 -1.5070918 -1.5043876 -1.5041546 -1.5038594 -1.5037790 -1.5032619 -1.5031552 -1.5022867 -1.5019081 -1.5005184 -1.5003552 -1.4988381 -1.4985219 -1.4969487 -1.4967353 -0.1613876 -0.1014664 -0.0257686 0.0069887 0.2728477 0.3118917 0.3362497 0.3563453 0.3956326 0.4451204 0.4484625 0.4563806 0.4664996 0.4893020 0.4951880 0.5059537 0.5469763 0.5591269 0.6534775 0.6622186 0.6800850 0.7017440 0.7444799 0.8301663 0.8733571 0.8903333 0.9677999 1.0318323 1.0537745 1.0961896 1.1117694 1.1917879 1.2331848 1.2788962 1.3263546 1.3947175 1.4157344 1.4605724 1.4807363 1.5737212 1.6131203 1.6590897 1.6979791 1.7259153 1.7588569 1.8011892 1.8358791 1.8671538 1.8904782 1.9126006 1.9433291 1.9648030 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= 0.29167 0.31818 0.35556 2110 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142021 -6.5141977 -6.5141783 -6.5141744 -6.5119853 -6.5119816 -6.5116658 -6.5116641 -6.5045713 -6.5045416 -6.5045269 -6.5044899 -5.7618609 -5.7618600 -3.3046786 -3.3046769 -3.2771396 -3.2771393 -3.2564282 -3.2564276 -1.5118089 -1.5114637 -1.5110044 -1.5106864 -1.5074624 -1.5072334 -1.5044860 -1.5042663 -1.5040030 -1.5038762 -1.5027896 -1.5027831 -1.5022008 -1.5018672 -1.5002448 -1.5001302 -1.4987795 -1.4985193 -1.4969682 -1.4967290 -0.1472478 -0.0905166 -0.0128354 0.0159866 0.2575063 0.2975667 0.3302267 0.3534015 0.3867191 0.4422094 0.4474968 0.4523576 0.4666553 0.4864678 0.4943364 0.5030584 0.5481834 0.5596083 0.6537814 0.6614194 0.6800617 0.7088017 0.7431187 0.8353450 0.8706759 0.8796930 0.9597854 1.0259778 1.0385751 1.0903130 1.1157114 1.1681803 1.2140521 1.2724782 1.3103864 1.3942621 1.4054293 1.4461490 1.4883871 1.5696270 1.6075707 1.6573030 1.6923130 1.7280361 1.7400239 1.8247296 1.8394370 1.8897928 1.9021155 1.9392964 1.9659495 1.9804375 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= 0.29167 0.31818 0.37778 2111 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142094 -6.5142045 -6.5141843 -6.5141808 -6.5119863 -6.5119807 -6.5116663 -6.5116645 -6.5045724 -6.5045406 -6.5045259 -6.5044885 -5.7618574 -5.7618565 -3.3047415 -3.3047401 -3.2771342 -3.2771339 -3.2564230 -3.2564224 -1.5117340 -1.5113323 -1.5110658 -1.5106711 -1.5075914 -1.5074280 -1.5046016 -1.5043926 -1.5041599 -1.5040007 -1.5024665 -1.5023780 -1.5020383 -1.5018373 -1.4999998 -1.4998696 -1.4987415 -1.4985294 -1.4969514 -1.4967381 -0.1327520 -0.0801034 0.0000803 0.0240097 0.2417248 0.2814780 0.3206469 0.3474696 0.3842915 0.4380945 0.4443461 0.4525716 0.4699545 0.4837249 0.4931079 0.5020880 0.5492544 0.5593771 0.6543714 0.6612906 0.6821259 0.7175548 0.7417067 0.8322533 0.8682922 0.8726423 0.9531683 1.0193422 1.0302787 1.0871148 1.1195454 1.1475183 1.1956247 1.2637689 1.2961689 1.3866494 1.3956226 1.4454498 1.4996027 1.5535142 1.6115955 1.6491985 1.6918528 1.7168882 1.7361923 1.8149154 1.8602658 1.8922224 1.9283879 1.9716555 1.9771135 1.9902292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.40000 2112 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142160 -6.5142087 -6.5141887 -6.5141880 -6.5119847 -6.5119806 -6.5116676 -6.5116639 -6.5045732 -6.5045377 -6.5045249 -6.5044856 -5.7618542 -5.7618535 -3.3047961 -3.3047944 -3.2771292 -3.2771289 -3.2564181 -3.2564170 -1.5117526 -1.5113922 -1.5109542 -1.5106220 -1.5076802 -1.5075515 -1.5046783 -1.5045621 -1.5042668 -1.5040988 -1.5023384 -1.5020970 -1.5017656 -1.5017072 -1.4997564 -1.4996466 -1.4987113 -1.4984713 -1.4969510 -1.4967594 -0.1181458 -0.0707985 0.0125575 0.0306025 0.2275549 0.2654502 0.3091565 0.3365623 0.3880680 0.4333801 0.4428095 0.4548549 0.4731839 0.4813814 0.4921119 0.5020303 0.5501751 0.5585198 0.6552235 0.6614517 0.6858134 0.7272416 0.7407442 0.8198409 0.8654732 0.8714602 0.9483771 1.0103980 1.0307262 1.0832200 1.1205832 1.1338396 1.1802684 1.2506011 1.2849640 1.3778927 1.3852451 1.4553584 1.5121466 1.5343087 1.6135078 1.6417500 1.6882538 1.7048722 1.7416568 1.8009480 1.8735892 1.8917371 1.9484550 1.9750057 1.9976064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.29167 0.31818 0.42222 2113 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142246 -6.5142237 -6.5141947 -6.5141939 -6.5119859 -6.5119812 -6.5116709 -6.5116657 -6.5045740 -6.5045415 -6.5045257 -6.5044855 -5.7618517 -5.7618511 -3.3048415 -3.3048406 -3.2771255 -3.2771250 -3.2564148 -3.2564139 -1.5117885 -1.5114915 -1.5108698 -1.5105474 -1.5077997 -1.5077257 -1.5048061 -1.5046917 -1.5043772 -1.5042719 -1.5022843 -1.5019842 -1.5015204 -1.5015028 -1.4995839 -1.4995326 -1.4986863 -1.4984880 -1.4969471 -1.4968147 -0.1037722 -0.0633602 0.0239407 0.0355175 0.2161146 0.2508631 0.2979008 0.3234156 0.3943239 0.4289420 0.4430662 0.4578760 0.4745433 0.4799852 0.4920997 0.5019757 0.5509088 0.5572408 0.6561642 0.6617068 0.6906770 0.7357516 0.7421173 0.8041730 0.8568844 0.8759651 0.9460230 1.0045336 1.0337697 1.0750464 1.1148724 1.1334580 1.1689423 1.2350786 1.2761761 1.3603277 1.3889259 1.4680763 1.5101309 1.5317846 1.6021350 1.6459249 1.6707016 1.7085760 1.7466239 1.7864222 1.8783595 1.8947325 1.9498469 1.9790567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.29167 0.31818 0.44444 2114 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142289 -6.5142266 -6.5141979 -6.5141967 -6.5119851 -6.5119794 -6.5116707 -6.5116652 -6.5045741 -6.5045413 -6.5045239 -6.5044843 -5.7618496 -5.7618492 -3.3048760 -3.3048754 -3.2771223 -3.2771218 -3.2564119 -3.2564111 -1.5118003 -1.5115446 -1.5107754 -1.5104753 -1.5078537 -1.5077936 -1.5048644 -1.5047700 -1.5044489 -1.5043507 -1.5022448 -1.5019307 -1.5013048 -1.5012725 -1.4994384 -1.4993937 -1.4986527 -1.4984861 -1.4969275 -1.4968247 -0.0901124 -0.0586897 0.0329245 0.0393132 0.2078225 0.2388421 0.2888759 0.3102518 0.4008175 0.4249330 0.4445937 0.4610140 0.4734695 0.4797064 0.4931968 0.5015527 0.5514596 0.5558541 0.6570364 0.6619521 0.6961579 0.7383745 0.7500887 0.7887878 0.8474273 0.8791005 0.9461607 1.0033189 1.0355471 1.0641273 1.1092155 1.1396516 1.1608772 1.2194999 1.2701906 1.3440194 1.3979886 1.4746619 1.4997332 1.5473351 1.5845309 1.6431804 1.6644288 1.7129445 1.7496592 1.7742849 1.8775799 1.8992251 1.9458474 1.9883217 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.46667 2115 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142305 -6.5142294 -6.5142045 -6.5141999 -6.5119869 -6.5119795 -6.5116711 -6.5116635 -6.5045735 -6.5045423 -6.5045256 -6.5044848 -5.7618482 -5.7618481 -3.3048997 -3.3048990 -3.2771204 -3.2771197 -3.2564101 -3.2564097 -1.5118248 -1.5116293 -1.5107112 -1.5104279 -1.5079080 -1.5077909 -1.5048961 -1.5048486 -1.5045132 -1.5044134 -1.5022768 -1.5019404 -1.5011767 -1.5011336 -1.4993288 -1.4992785 -1.4986361 -1.4984815 -1.4969268 -1.4968408 -0.0778323 -0.0576363 0.0371448 0.0438704 0.2025407 0.2303126 0.2836510 0.2987013 0.4065356 0.4212526 0.4466709 0.4638085 0.4714356 0.4795344 0.4948181 0.5007236 0.5518232 0.5546932 0.6576940 0.6621304 0.7012995 0.7399893 0.7586268 0.7757384 0.8387084 0.8804148 0.9478572 1.0067084 1.0320515 1.0559794 1.1064436 1.1467843 1.1560283 1.2052509 1.2675675 1.3310056 1.4106215 1.4621300 1.5094309 1.5629478 1.5678185 1.6241549 1.6761997 1.7121426 1.7506324 1.7671586 1.8767176 1.8990124 1.9488363 1.9851777 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.31818 0.48889 2116 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142309 -6.5142296 -6.5142027 -6.5141970 -6.5119812 -6.5119792 -6.5116695 -6.5116633 -6.5045725 -6.5045414 -6.5045188 -6.5044836 -5.7618475 -5.7618474 -3.3049107 -3.3049104 -3.2771188 -3.2771184 -3.2564084 -3.2564082 -1.5118263 -1.5116175 -1.5106642 -1.5103964 -1.5079129 -1.5078162 -1.5049139 -1.5048527 -1.5044486 -1.5043891 -1.5022444 -1.5018957 -1.5010904 -1.5010283 -1.4992596 -1.4992273 -1.4986186 -1.4984497 -1.4968721 -1.4968090 -0.0678459 -0.0605880 0.0381848 0.0473136 0.1999670 0.2259075 0.2826983 0.2906420 0.4107874 0.4180993 0.4482270 0.4658801 0.4695530 0.4793426 0.4961787 0.4998296 0.5520170 0.5540341 0.6580501 0.6622247 0.7045898 0.7419424 0.7627946 0.7685263 0.8331356 0.8806842 0.9494145 1.0138447 1.0232905 1.0527906 1.1061139 1.1470500 1.1593603 1.1949167 1.2672350 1.3234624 1.4250794 1.4453712 1.5251068 1.5474503 1.5843334 1.6039778 1.6892104 1.7048258 1.7513283 1.7644349 1.8768565 1.8963984 1.9577117 1.9738910 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= 0.29167 0.36364 0.00000 2117 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140884 -6.5140635 -6.5140547 -6.5120030 -6.5119970 -6.5116806 -6.5116697 -6.5045805 -6.5045701 -6.5045478 -6.5045087 -5.7619168 -5.7619154 -3.3036978 -3.3036947 -3.2772335 -3.2772322 -3.2565119 -3.2565091 -1.5162353 -1.5160499 -1.5103079 -1.5102068 -1.5086414 -1.5082712 -1.5054619 -1.5051253 -1.5035654 -1.5031326 -1.5029805 -1.5024472 -1.5017240 -1.5016202 -1.5014321 -1.5013237 -1.4991580 -1.4989277 -1.4971628 -1.4967960 -0.2659299 -0.2094926 -0.1295188 -0.0905304 0.2432630 0.2898899 0.3591787 0.4082963 0.4535172 0.4776357 0.4930751 0.4974146 0.5106418 0.5161102 0.5212757 0.5297817 0.5428310 0.5524952 0.7135812 0.7273597 0.8274932 0.8307791 0.8881503 0.8978860 0.9748085 1.0053615 1.0062655 1.0937350 1.1533089 1.1748627 1.2720671 1.3084360 1.3281022 1.3623736 1.4590456 1.4693536 1.4771166 1.5087424 1.5195661 1.5687880 1.5857465 1.5966984 1.6120376 1.6518063 1.6540973 1.7030779 1.7231106 1.7255564 1.7793507 1.7899969 1.7991965 1.8390856 1.9139606 1.9230375 1.9381671 1.9530600 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2586.679 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.02222 2118 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141017 -6.5140896 -6.5140646 -6.5140590 -6.5120030 -6.5119978 -6.5116805 -6.5116696 -6.5045802 -6.5045698 -6.5045479 -6.5045086 -5.7619165 -5.7619151 -3.3037041 -3.3037006 -3.2772329 -3.2772317 -3.2565114 -3.2565086 -1.5162147 -1.5160242 -1.5102634 -1.5101978 -1.5086723 -1.5083135 -1.5054746 -1.5051471 -1.5035549 -1.5031241 -1.5029793 -1.5024435 -1.5017341 -1.5016392 -1.5014453 -1.5013399 -1.4991541 -1.4989257 -1.4971635 -1.4967959 -0.2654142 -0.2090052 -0.1290206 -0.0900655 0.2437149 0.2903001 0.3594588 0.4084909 0.4530629 0.4766990 0.4936754 0.4982752 0.5100614 0.5152787 0.5219574 0.5302238 0.5429036 0.5523850 0.7136731 0.7275995 0.8212283 0.8320277 0.8859815 0.8946558 0.9671473 0.9996175 1.0070319 1.0950295 1.1602646 1.1826723 1.2736344 1.3080333 1.3325023 1.3646864 1.4473841 1.4614586 1.4718483 1.5154476 1.5217184 1.5694214 1.5751729 1.5949579 1.6113312 1.6560606 1.6656515 1.7052004 1.7211710 1.7317971 1.7647873 1.7941053 1.8079028 1.8479749 1.9074482 1.9179856 1.9307166 1.9663382 1.9961451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.04444 2119 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5140928 -6.5140647 -6.5140607 -6.5120020 -6.5119936 -6.5116776 -6.5116697 -6.5045800 -6.5045714 -6.5045455 -6.5045075 -5.7619155 -5.7619140 -3.3037219 -3.3037178 -3.2772306 -3.2772299 -3.2565098 -3.2565072 -1.5161004 -1.5159318 -1.5101174 -1.5100487 -1.5086837 -1.5083416 -1.5054407 -1.5051759 -1.5035341 -1.5030828 -1.5029663 -1.5024160 -1.5017763 -1.5017274 -1.5014731 -1.5013843 -1.4991555 -1.4989000 -1.4971454 -1.4967643 -0.2638678 -0.2075439 -0.1275273 -0.0886722 0.2450665 0.2915248 0.3602828 0.4090639 0.4517666 0.4743222 0.4953876 0.5003690 0.5085692 0.5134339 0.5233931 0.5312228 0.5431498 0.5520361 0.7139397 0.7283107 0.8065108 0.8327352 0.8733844 0.8927134 0.9479852 0.9823919 1.0097747 1.0981387 1.1792952 1.2032698 1.2767958 1.3054822 1.3448273 1.3702302 1.4277467 1.4408078 1.4667290 1.5110977 1.5206731 1.5648225 1.5671149 1.5850195 1.6265907 1.6589202 1.6811352 1.7123016 1.7242081 1.7398478 1.7568004 1.7980874 1.8179040 1.8574003 1.9034539 1.9077753 1.9337153 1.9604355 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)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2554.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.06667 2120 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140925 -6.5140690 -6.5140643 -6.5120005 -6.5119908 -6.5116767 -6.5116687 -6.5045787 -6.5045705 -6.5045432 -6.5045075 -5.7619139 -5.7619123 -3.3037508 -3.3037463 -3.2772278 -3.2772268 -3.2565074 -3.2565045 -1.5159458 -1.5157276 -1.5099158 -1.5098399 -1.5087168 -1.5084198 -1.5054681 -1.5052486 -1.5034934 -1.5030317 -1.5029469 -1.5023961 -1.5018259 -1.5017989 -1.5015254 -1.5014536 -1.4991245 -1.4988843 -1.4971034 -1.4967613 -0.2612931 -0.2051127 -0.1250415 -0.0863553 0.2473040 0.2935457 0.3615946 0.4099917 0.4497769 0.4712324 0.4980103 0.5024161 0.5070429 0.5112205 0.5249839 0.5320391 0.5436704 0.5513748 0.7143387 0.7294413 0.7859710 0.8314917 0.8538897 0.8930572 0.9227443 0.9584046 1.0125288 1.1018269 1.2063590 1.2309393 1.2777934 1.2990800 1.3599028 1.3750561 1.4032454 1.4379114 1.4559173 1.4884496 1.5195798 1.5488038 1.5540064 1.5921951 1.6468976 1.6595271 1.6872206 1.7152603 1.7321638 1.7468868 1.7730041 1.8020826 1.8240593 1.8494813 1.8982606 1.9296882 1.9326171 1.9585096 1.9995587 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2575.872 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.08889 2121 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5141009 -6.5140742 -6.5140723 -6.5120004 -6.5119930 -6.5116778 -6.5116692 -6.5045797 -6.5045696 -6.5045446 -6.5045092 -5.7619116 -5.7619101 -3.3037901 -3.3037867 -3.2772240 -3.2772231 -3.2565041 -3.2565022 -1.5157293 -1.5155226 -1.5096086 -1.5095822 -1.5088433 -1.5085235 -1.5055440 -1.5053606 -1.5034289 -1.5030127 -1.5029221 -1.5023711 -1.5020079 -1.5018826 -1.5016433 -1.5015412 -1.4991420 -1.4988741 -1.4971196 -1.4967588 -0.2576941 -0.2017182 -0.1215691 -0.0831242 0.2504013 0.2963309 0.3632937 0.4112294 0.4472328 0.4679436 0.5010519 0.5018206 0.5078847 0.5089911 0.5264641 0.5318938 0.5444992 0.5503634 0.7147819 0.7308524 0.7624757 0.8184988 0.8421168 0.8897108 0.8987580 0.9313360 1.0151422 1.1053667 1.2349844 1.2587110 1.2718649 1.2936008 1.3590534 1.3760329 1.3947396 1.4411844 1.4548678 1.4650005 1.5108406 1.5369361 1.5452158 1.5859202 1.6559237 1.6751234 1.6884735 1.7174280 1.7404121 1.7513955 1.7818750 1.8168384 1.8303056 1.8478189 1.8967815 1.9281478 1.9634674 1.9688359 1.9889695 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)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2554.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.11111 2122 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5141027 -6.5140784 -6.5140773 -6.5119986 -6.5119925 -6.5116769 -6.5116697 -6.5045785 -6.5045674 -6.5045425 -6.5045088 -5.7619086 -5.7619073 -3.3038386 -3.3038364 -3.2772193 -3.2772185 -3.2564990 -3.2564982 -1.5154078 -1.5152522 -1.5092509 -1.5091975 -1.5089359 -1.5086254 -1.5056515 -1.5054431 -1.5033462 -1.5029974 -1.5028404 -1.5023379 -1.5021004 -1.5019529 -1.5016761 -1.5016199 -1.4991273 -1.4988461 -1.4971184 -1.4967594 -0.2530766 -0.1973694 -0.1171176 -0.0789900 0.2543228 0.2998330 0.3652187 0.4127305 0.4442159 0.4647890 0.4985405 0.5047649 0.5065511 0.5106456 0.5275990 0.5302068 0.5453186 0.5491691 0.7150774 0.7314887 0.7394522 0.7939689 0.8386314 0.8662567 0.8911486 0.9085898 1.0176432 1.1084268 1.2384894 1.2663263 1.2823052 1.3002247 1.3412965 1.3764412 1.3994673 1.4296543 1.4496460 1.4776151 1.4981780 1.5338528 1.5452315 1.5711757 1.6558848 1.6797159 1.6941293 1.7235502 1.7467443 1.7531697 1.7736088 1.8290804 1.8542142 1.8623791 1.9024635 1.9252761 1.9670414 1.9937776 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.13333 2123 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5141096 -6.5140889 -6.5140843 -6.5119972 -6.5119923 -6.5116754 -6.5116701 -6.5045783 -6.5045641 -6.5045424 -6.5045096 -5.7619053 -5.7619041 -3.3038970 -3.3038966 -3.2772140 -3.2772128 -3.2564942 -3.2564935 -1.5151273 -1.5149156 -1.5091720 -1.5088717 -1.5087732 -1.5087038 -1.5057801 -1.5055572 -1.5032666 -1.5030216 -1.5027445 -1.5023488 -1.5021900 -1.5019999 -1.5018637 -1.5017362 -1.4991068 -1.4988087 -1.4971073 -1.4967557 -0.2474490 -0.1920799 -0.1116987 -0.0739711 0.2590119 0.3039812 0.3671197 0.4144364 0.4407049 0.4619934 0.4948114 0.5035834 0.5089151 0.5125498 0.5267174 0.5283172 0.5450620 0.5485879 0.7133215 0.7166255 0.7346489 0.7690653 0.8243774 0.8511143 0.8698812 0.9051404 1.0199896 1.1107267 1.2153196 1.2574939 1.2828215 1.3247433 1.3327750 1.3739846 1.4021282 1.4237197 1.4356807 1.4872617 1.5081695 1.5347712 1.5560122 1.5632527 1.6545277 1.6662849 1.6900564 1.7308414 1.7361165 1.7584789 1.7879697 1.8324255 1.8723284 1.8899196 1.9186991 1.9251350 1.9701342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 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= 0.29167 0.36364 0.15556 2124 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141243 -6.5141211 -6.5140971 -6.5140948 -6.5119953 -6.5119909 -6.5116744 -6.5116693 -6.5045759 -6.5045590 -6.5045406 -6.5045089 -5.7619015 -5.7619004 -3.3039638 -3.3039628 -3.2772075 -3.2772063 -3.2564880 -3.2564876 -1.5147633 -1.5146088 -1.5093500 -1.5090140 -1.5083390 -1.5083013 -1.5059581 -1.5056732 -1.5032177 -1.5030077 -1.5026243 -1.5024384 -1.5022284 -1.5020826 -1.5019123 -1.5018283 -1.4990702 -1.4987734 -1.4970878 -1.4967486 -0.2408225 -0.1858678 -0.1053271 -0.0680913 0.2643898 0.3086773 0.3686396 0.4163037 0.4366151 0.4597025 0.4904595 0.5010111 0.5110015 0.5121243 0.5238920 0.5278890 0.5435302 0.5486933 0.6955101 0.7134362 0.7331842 0.7492103 0.7998272 0.8341164 0.8596541 0.9073806 1.0220005 1.1117884 1.1887729 1.2352846 1.2695869 1.3141461 1.3605751 1.3665326 1.3991599 1.4116057 1.4475400 1.4832306 1.5240430 1.5398358 1.5713948 1.5813284 1.6424292 1.6533622 1.6842302 1.7166565 1.7359052 1.7611994 1.8186634 1.8345384 1.8687892 1.9144916 1.9368832 1.9546672 1.9835504 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= 0.29167 0.36364 0.17778 2125 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141311 -6.5141279 -6.5141018 -6.5141005 -6.5119886 -6.5119882 -6.5116703 -6.5116682 -6.5045694 -6.5045547 -6.5045385 -6.5045094 -5.7618973 -5.7618962 -3.3040368 -3.3040359 -3.2771996 -3.2771990 -3.2564817 -3.2564811 -1.5143536 -1.5141940 -1.5094883 -1.5091501 -1.5078157 -1.5077334 -1.5060694 -1.5057968 -1.5032194 -1.5029743 -1.5026441 -1.5025170 -1.5022054 -1.5021623 -1.5018879 -1.5018132 -1.4990422 -1.4987381 -1.4969861 -1.4967036 -0.2332117 -0.1787568 -0.0980218 -0.0613832 0.2703332 0.3137806 0.3692891 0.4181655 0.4318796 0.4578915 0.4852663 0.4980670 0.5034612 0.5140947 0.5234954 0.5269427 0.5419209 0.5484553 0.6803684 0.7066497 0.7258734 0.7404754 0.7769103 0.8105898 0.8615951 0.9104795 1.0232704 1.1107245 1.1628852 1.2098021 1.2478041 1.2980080 1.3595022 1.3698856 1.3837890 1.4084809 1.4770405 1.4882301 1.5318184 1.5444377 1.5956832 1.6079991 1.6229124 1.6406955 1.6887602 1.7034176 1.7401974 1.7629514 1.8218031 1.8416906 1.8815460 1.9262147 1.9682460 1.9894362 1.9972143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.20000 2126 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141419 -6.5141334 -6.5141144 -6.5141090 -6.5119885 -6.5119865 -6.5116675 -6.5116638 -6.5045693 -6.5045496 -6.5045356 -6.5045081 -5.7618928 -5.7618917 -3.3041158 -3.3041145 -3.2771921 -3.2771912 -3.2564751 -3.2564745 -1.5139144 -1.5138097 -1.5096865 -1.5093772 -1.5072837 -1.5071682 -1.5062032 -1.5058902 -1.5033039 -1.5029829 -1.5027729 -1.5025529 -1.5023163 -1.5020656 -1.5018811 -1.5016905 -1.4990061 -1.4986783 -1.4969584 -1.4967177 -0.2246355 -0.1707792 -0.0898113 -0.0538911 0.2766543 0.3190821 0.3684699 0.4186970 0.4273961 0.4562014 0.4787300 0.4910219 0.4969938 0.5133926 0.5213687 0.5275961 0.5408516 0.5478554 0.6695200 0.6949173 0.7188833 0.7331171 0.7602681 0.7924694 0.8657017 0.9136610 1.0230559 1.1060867 1.1396064 1.1858021 1.2218046 1.2791245 1.3429834 1.3603114 1.3740717 1.4082077 1.5007950 1.5174321 1.5365132 1.5473506 1.5936588 1.6165200 1.6258165 1.6463948 1.6947930 1.7104225 1.7494035 1.7630934 1.8052330 1.8454398 1.9165055 1.9315091 1.9840003 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.22222 2127 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141525 -6.5141414 -6.5141270 -6.5141245 -6.5119883 -6.5119879 -6.5116682 -6.5116641 -6.5045699 -6.5045485 -6.5045362 -6.5045085 -5.7618883 -5.7618872 -3.3041985 -3.3041974 -3.2771850 -3.2771839 -3.2564686 -3.2564678 -1.5135042 -1.5134436 -1.5099210 -1.5096134 -1.5068478 -1.5067179 -1.5062410 -1.5060109 -1.5034495 -1.5031337 -1.5029339 -1.5026388 -1.5024310 -1.5020337 -1.5017518 -1.5015409 -1.4989810 -1.4986691 -1.4969887 -1.4967421 -0.2151196 -0.1619771 -0.0807295 -0.0456737 0.2830378 0.3242572 0.3655866 0.4130179 0.4272786 0.4536000 0.4708566 0.4809634 0.4942756 0.5088481 0.5180132 0.5277075 0.5404879 0.5479012 0.6624724 0.6842668 0.7094207 0.7227568 0.7497415 0.7846032 0.8703930 0.9163906 1.0202223 1.0963666 1.1208207 1.1653379 1.1946547 1.2606787 1.3130305 1.3542141 1.3640975 1.4072283 1.5157521 1.5289092 1.5465713 1.5582622 1.5820854 1.6106394 1.6331414 1.6780443 1.7028423 1.7290293 1.7573534 1.7738246 1.7930109 1.8486657 1.9327998 1.9389427 1.9909109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.24444 2128 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141622 -6.5141514 -6.5141384 -6.5141333 -6.5119888 -6.5119877 -6.5116677 -6.5116641 -6.5045699 -6.5045451 -6.5045359 -6.5045073 -5.7618834 -5.7618825 -3.3042828 -3.3042821 -3.2771771 -3.2771761 -3.2564616 -3.2564610 -1.5131298 -1.5130575 -1.5101372 -1.5098399 -1.5067519 -1.5064891 -1.5058844 -1.5058237 -1.5036192 -1.5032915 -1.5031109 -1.5028002 -1.5024354 -1.5020258 -1.5015425 -1.5013542 -1.4989465 -1.4986417 -1.4969853 -1.4967737 -0.2046963 -0.1524066 -0.0708223 -0.0368100 0.2889172 0.3287354 0.3602974 0.4019223 0.4296600 0.4485885 0.4641965 0.4724199 0.4921580 0.5019706 0.5130792 0.5253432 0.5409033 0.5495570 0.6583398 0.6767680 0.6980630 0.7112751 0.7441319 0.7851792 0.8750301 0.9180133 1.0137068 1.0818557 1.1081737 1.1474305 1.1686851 1.2449893 1.2835514 1.3299376 1.3675900 1.4076587 1.5109553 1.5167184 1.5386944 1.5815990 1.5927517 1.6077569 1.6597173 1.6959079 1.7097611 1.7491499 1.7598627 1.7892588 1.8110204 1.8525895 1.9307758 1.9334910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.26667 2129 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141696 -6.5141617 -6.5141477 -6.5141419 -6.5119881 -6.5119849 -6.5116666 -6.5116652 -6.5045702 -6.5045418 -6.5045354 -6.5045065 -5.7618787 -5.7618777 -3.3043685 -3.3043664 -3.2771690 -3.2771682 -3.2564550 -3.2564540 -1.5127712 -1.5126519 -1.5103161 -1.5100506 -1.5068725 -1.5066317 -1.5053543 -1.5052640 -1.5037685 -1.5034708 -1.5032901 -1.5029856 -1.5023867 -1.5020419 -1.5012962 -1.5011141 -1.4988878 -1.4986364 -1.4969891 -1.4967625 -0.1934086 -0.1421426 -0.0601513 -0.0274069 0.2931826 0.3312812 0.3531604 0.3881959 0.4295924 0.4440153 0.4590564 0.4660257 0.4905701 0.4943159 0.5064683 0.5207873 0.5420184 0.5524136 0.6561723 0.6716125 0.6890650 0.7008137 0.7422480 0.7899549 0.8789977 0.9176327 1.0036815 1.0655160 1.1015473 1.1282623 1.1467081 1.2317664 1.2568052 1.3041470 1.3696710 1.4077254 1.4948973 1.5044732 1.5214115 1.5881077 1.5977696 1.6348623 1.6832667 1.7062530 1.7239624 1.7449894 1.7888980 1.8039041 1.8403704 1.8680571 1.9187371 1.9306583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.28889 2130 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141792 -6.5141713 -6.5141567 -6.5141528 -6.5119858 -6.5119834 -6.5116650 -6.5116648 -6.5045685 -6.5045371 -6.5045351 -6.5045000 -5.7618739 -5.7618730 -3.3044514 -3.3044505 -3.2771607 -3.2771602 -3.2564471 -3.2564465 -1.5124118 -1.5123061 -1.5105001 -1.5102642 -1.5070445 -1.5068033 -1.5048262 -1.5046680 -1.5039141 -1.5035906 -1.5034409 -1.5031942 -1.5023193 -1.5019915 -1.5010102 -1.5008600 -1.4988588 -1.4985736 -1.4969500 -1.4967536 -0.1813134 -0.1312869 -0.0487990 -0.0176107 0.2936987 0.3290264 0.3469822 0.3744737 0.4227126 0.4452211 0.4536660 0.4619865 0.4860213 0.4896717 0.4999323 0.5150519 0.5435588 0.5556039 0.6551403 0.6675137 0.6831705 0.6951780 0.7420365 0.7968004 0.8815890 0.9141835 0.9919797 1.0505883 1.0971191 1.1083017 1.1300246 1.2145914 1.2386144 1.2798509 1.3663686 1.4078900 1.4720211 1.4979905 1.5043602 1.5942962 1.5989228 1.6445084 1.7017500 1.7189343 1.7394883 1.7640833 1.7937540 1.8362304 1.8581646 1.9022304 1.9078889 1.9341488 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= 0.29167 0.36364 0.31111 2131 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141829 -6.5141799 -6.5141645 -6.5141604 -6.5119846 -6.5119822 -6.5116648 -6.5116630 -6.5045666 -6.5045352 -6.5045324 -6.5044976 -5.7618692 -5.7618684 -3.3045317 -3.3045303 -3.2771529 -3.2771527 -3.2564403 -3.2564394 -1.5121073 -1.5119484 -1.5106795 -1.5104799 -1.5071977 -1.5069598 -1.5044013 -1.5041837 -1.5039612 -1.5036946 -1.5035055 -1.5033061 -1.5022645 -1.5019520 -1.5007324 -1.5005857 -1.4988154 -1.4985299 -1.4969356 -1.4967322 -0.1684851 -0.1199782 -0.0368763 -0.0076196 0.2877064 0.3202740 0.3435569 0.3638134 0.4127185 0.4482003 0.4495778 0.4585369 0.4780144 0.4889476 0.4951346 0.5092398 0.5452692 0.5585594 0.6546174 0.6643826 0.6793088 0.6957908 0.7424007 0.8047149 0.8820475 0.9068910 0.9807875 1.0389748 1.0801974 1.1012669 1.1189217 1.1909135 1.2276628 1.2609197 1.3557538 1.4080791 1.4504013 1.4800754 1.5052901 1.5882341 1.6078228 1.6416622 1.7072125 1.7320722 1.7579437 1.7827789 1.8200010 1.8398620 1.8975222 1.9038125 1.9165106 1.9604087 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= 0.29167 0.36364 0.33333 2132 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141952 -6.5141893 -6.5141714 -6.5141683 -6.5119867 -6.5119825 -6.5116660 -6.5116631 -6.5045660 -6.5045357 -6.5045338 -6.5044952 -5.7618649 -5.7618642 -3.3046080 -3.3046071 -3.2771460 -3.2771456 -3.2564342 -3.2564330 -1.5119209 -1.5116908 -1.5108526 -1.5106344 -1.5073552 -1.5071282 -1.5043730 -1.5041922 -1.5038703 -1.5038039 -1.5032389 -1.5031521 -1.5022504 -1.5019210 -1.5004936 -1.5003595 -1.4987789 -1.4984806 -1.4969866 -1.4967432 -0.1550272 -0.1084091 -0.0245390 0.0022971 0.2751203 0.3071258 0.3394105 0.3574557 0.4031341 0.4458168 0.4507173 0.4550676 0.4728636 0.4873678 0.4928011 0.5044624 0.5469921 0.5609660 0.6543182 0.6624903 0.6778338 0.7007272 0.7428568 0.8129140 0.8797469 0.8962201 0.9711998 1.0309823 1.0595492 1.0954664 1.1166952 1.1667277 1.2129352 1.2518598 1.3401036 1.4029402 1.4324181 1.4665451 1.5124880 1.5730309 1.6180169 1.6431701 1.7080095 1.7278823 1.7693437 1.8064257 1.8345417 1.8649235 1.9066432 1.9165146 1.9398265 1.9747569 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)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.35556 2133 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141998 -6.5141964 -6.5141747 -6.5141743 -6.5119857 -6.5119796 -6.5116648 -6.5116605 -6.5045648 -6.5045356 -6.5045304 -6.5044923 -5.7618608 -5.7618601 -3.3046782 -3.3046764 -3.2771393 -3.2771390 -3.2564281 -3.2564268 -1.5117540 -1.5114698 -1.5109578 -1.5106762 -1.5074403 -1.5072538 -1.5044732 -1.5042637 -1.5040120 -1.5038644 -1.5027785 -1.5027634 -1.5021717 -1.5018656 -1.5002226 -1.5000891 -1.4987263 -1.4984669 -1.4969579 -1.4967497 -0.1410771 -0.0968476 -0.0119998 0.0117857 0.2591695 0.2911260 0.3322561 0.3521267 0.3968913 0.4430078 0.4495626 0.4527804 0.4726140 0.4849370 0.4918869 0.5016321 0.5486392 0.5626568 0.6543674 0.6615584 0.6788028 0.7082667 0.7432420 0.8201560 0.8741868 0.8847035 0.9629067 1.0251988 1.0418864 1.0885926 1.1191790 1.1453967 1.1953012 1.2488411 1.3227613 1.3899097 1.4157450 1.4647729 1.5227008 1.5532633 1.6277199 1.6495645 1.7001699 1.7298643 1.7603104 1.8272272 1.8404722 1.8986830 1.9102418 1.9342807 1.9669873 1.9733052 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)) : 0.030 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.37778 2134 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142087 -6.5142050 -6.5141834 -6.5141812 -6.5119856 -6.5119799 -6.5116649 -6.5116619 -6.5045663 -6.5045357 -6.5045290 -6.5044912 -5.7618573 -5.7618566 -3.3047414 -3.3047402 -3.2771336 -3.2771331 -3.2564228 -3.2564219 -1.5117147 -1.5113656 -1.5109796 -1.5106729 -1.5075780 -1.5074584 -1.5046038 -1.5044288 -1.5041734 -1.5040175 -1.5024274 -1.5023685 -1.5020313 -1.5018278 -1.4999837 -1.4998306 -1.4986967 -1.4984769 -1.4969457 -1.4967660 -0.1268269 -0.0856727 0.0004400 0.0204048 0.2428568 0.2740758 0.3220581 0.3437056 0.3959349 0.4391910 0.4478339 0.4528054 0.4748517 0.4828193 0.4909940 0.5008499 0.5501504 0.5635529 0.6548331 0.6612376 0.6817082 0.7173935 0.7436245 0.8235918 0.8666724 0.8754636 0.9551828 1.0169483 1.0317667 1.0824683 1.1169729 1.1338671 1.1798056 1.2453790 1.3063767 1.3748477 1.3986544 1.4716238 1.5271215 1.5403321 1.6346468 1.6585414 1.6897370 1.7329758 1.7479862 1.8238197 1.8584819 1.8969221 1.9326720 1.9624670 1.9789582 1.9932535 1.9981891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.40000 2135 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142158 -6.5142109 -6.5141895 -6.5141886 -6.5119864 -6.5119804 -6.5116653 -6.5116632 -6.5045698 -6.5045368 -6.5045269 -6.5044904 -5.7618542 -5.7618535 -3.3047967 -3.3047945 -3.2771288 -3.2771283 -3.2564185 -3.2564177 -1.5117197 -1.5114509 -1.5108969 -1.5106099 -1.5076759 -1.5075752 -1.5047071 -1.5046020 -1.5043006 -1.5041548 -1.5023096 -1.5020827 -1.5017826 -1.5017019 -1.4997465 -1.4996460 -1.4986746 -1.4984791 -1.4969307 -1.4967727 -0.1125452 -0.0754127 0.0123493 0.0276799 0.2280572 0.2575654 0.3101856 0.3319408 0.3990443 0.4348835 0.4473953 0.4545948 0.4759999 0.4820099 0.4907141 0.5011515 0.5514899 0.5636746 0.6556183 0.6612846 0.6860647 0.7271012 0.7445226 0.8189621 0.8625999 0.8686057 0.9481083 1.0058696 1.0285901 1.0741950 1.1089980 1.1345111 1.1697920 1.2378382 1.2926074 1.3608529 1.3848845 1.4800516 1.5106053 1.5525547 1.6341228 1.6686525 1.6845712 1.7242779 1.7450463 1.8167656 1.8714700 1.8880641 1.9434009 1.9775177 1.9924537 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.36364 0.42222 2136 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142180 -6.5141948 -6.5141924 -6.5119851 -6.5119804 -6.5116662 -6.5116633 -6.5045692 -6.5045385 -6.5045235 -6.5044892 -5.7618516 -5.7618511 -3.3048413 -3.3048404 -3.2771249 -3.2771247 -3.2564144 -3.2564142 -1.5117551 -1.5115163 -1.5107966 -1.5105344 -1.5077734 -1.5076954 -1.5047880 -1.5047103 -1.5043780 -1.5042781 -1.5022433 -1.5019831 -1.5015080 -1.5014835 -1.4995711 -1.4994886 -1.4986476 -1.4984625 -1.4969164 -1.4967774 -0.0986099 -0.0667853 0.0230854 0.0332820 0.2158860 0.2428662 0.2984935 0.3187031 0.4038308 0.4308845 0.4481012 0.4574175 0.4749229 0.4821549 0.4919152 0.5016165 0.5526255 0.5631591 0.6565101 0.6615224 0.6914534 0.7351362 0.7478065 0.8074914 0.8565024 0.8690134 0.9425620 0.9971446 1.0256970 1.0622359 1.1066498 1.1366134 1.1666562 1.2258881 1.2814218 1.3470044 1.3790159 1.4754211 1.5076361 1.5682875 1.6239236 1.6776638 1.6879185 1.7087787 1.7480068 1.8074255 1.8760725 1.8862389 1.9458301 1.9687721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 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= 0.29167 0.36364 0.44444 2137 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142302 -6.5142268 -6.5141984 -6.5141975 -6.5119854 -6.5119801 -6.5116688 -6.5116633 -6.5045694 -6.5045397 -6.5045244 -6.5044879 -5.7618496 -5.7618493 -3.3048761 -3.3048757 -3.2771222 -3.2771215 -3.2564116 -3.2564115 -1.5117885 -1.5115835 -1.5107288 -1.5104607 -1.5078916 -1.5078028 -1.5048701 -1.5048042 -1.5044731 -1.5043810 -1.5022153 -1.5019454 -1.5012915 -1.5012717 -1.4994280 -1.4993904 -1.4986160 -1.4984609 -1.4969188 -1.4967848 -0.0855521 -0.0606844 0.0315030 0.0375265 0.2068575 0.2310553 0.2887983 0.3057726 0.4087539 0.4273215 0.4496708 0.4605507 0.4730224 0.4819641 0.4941233 0.5017964 0.5535355 0.5622656 0.6573393 0.6618113 0.6973436 0.7388128 0.7556133 0.7943233 0.8475616 0.8730349 0.9393723 0.9925093 1.0202487 1.0499802 1.1090994 1.1393776 1.1679607 1.2118987 1.2722765 1.3335282 1.3818000 1.4575135 1.5200926 1.5849334 1.6085762 1.6761711 1.6961790 1.7017593 1.7498799 1.7963773 1.8723856 1.8930729 1.9444651 1.9656107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 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= 0.29167 0.36364 0.46667 2138 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142319 -6.5142302 -6.5142028 -6.5141984 -6.5119844 -6.5119802 -6.5116672 -6.5116632 -6.5045697 -6.5045397 -6.5045202 -6.5044882 -5.7618482 -5.7618480 -3.3048993 -3.3048993 -3.2771196 -3.2771191 -3.2564098 -3.2564091 -1.5118216 -1.5116362 -1.5106606 -1.5104238 -1.5079017 -1.5078485 -1.5049156 -1.5048688 -1.5044936 -1.5044530 -1.5022157 -1.5019159 -1.5011335 -1.5011188 -1.4993230 -1.4992807 -1.4985966 -1.4984429 -1.4968804 -1.4967949 -0.0741004 -0.0580299 0.0357881 0.0417526 0.2009741 0.2229484 0.2826391 0.2947159 0.4131120 0.4241022 0.4515271 0.4635121 0.4709144 0.4816122 0.4963271 0.5015587 0.5541893 0.5613481 0.6579655 0.6620545 0.7028051 0.7403211 0.7645795 0.7828873 0.8388748 0.8761735 0.9384828 0.9922817 1.0123285 1.0404350 1.1137258 1.1430630 1.1703796 1.1987907 1.2656784 1.3226255 1.3908826 1.4383588 1.5360568 1.5888177 1.6049958 1.6604865 1.7046285 1.7073498 1.7502564 1.7853892 1.8708590 1.8966056 1.9443145 1.9656450 1.9958060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.36364 0.48889 2139 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142315 -6.5142296 -6.5142051 -6.5141984 -6.5119875 -6.5119769 -6.5116692 -6.5116616 -6.5045678 -6.5045404 -6.5045234 -6.5044839 -5.7618474 -5.7618473 -3.3049109 -3.3049108 -3.2771186 -3.2771180 -3.2564081 -3.2564079 -1.5118042 -1.5116903 -1.5106283 -1.5104177 -1.5079212 -1.5078150 -1.5049331 -1.5049182 -1.5045122 -1.5044375 -1.5022426 -1.5019080 -1.5010502 -1.5010404 -1.4992576 -1.4991904 -1.4985842 -1.4984086 -1.4968914 -1.4968403 -0.0652271 -0.0593826 0.0370091 0.0447738 0.1980599 0.2189008 0.2806807 0.2873503 0.4165598 0.4212578 0.4528170 0.4660400 0.4688014 0.4813666 0.4978573 0.5010671 0.5545413 0.5607690 0.6582974 0.6621912 0.7062987 0.7412188 0.7704383 0.7761072 0.8330529 0.8776635 0.9387008 0.9958134 1.0041497 1.0352017 1.1175756 1.1457810 1.1725699 1.1897653 1.2623424 1.3164283 1.4041536 1.4202811 1.5531674 1.5715923 1.6228342 1.6417596 1.7107108 1.7119854 1.7503259 1.7776279 1.8711834 1.8963667 1.9492607 1.9609905 1.9949321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.00000 2140 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140971 -6.5140897 -6.5140652 -6.5140598 -6.5120030 -6.5119997 -6.5116761 -6.5116708 -6.5045792 -6.5045704 -6.5045414 -6.5045148 -5.7619165 -5.7619156 -3.3036972 -3.3036951 -3.2772333 -3.2772323 -3.2565107 -3.2565090 -1.5162255 -1.5161054 -1.5103096 -1.5102754 -1.5086194 -1.5083823 -1.5053982 -1.5051639 -1.5035111 -1.5032221 -1.5029209 -1.5025226 -1.5016655 -1.5015524 -1.5014144 -1.5013816 -1.4991245 -1.4989098 -1.4971277 -1.4968504 -0.2579646 -0.2197099 -0.1247621 -0.0976934 0.2555114 0.2887701 0.3768453 0.4088805 0.4454074 0.4633976 0.4932927 0.4962179 0.5119695 0.5156894 0.5219729 0.5273114 0.5445776 0.5511640 0.7065275 0.7168546 0.8402593 0.8419290 0.8825125 0.8854179 0.9797616 1.0012988 1.0112030 1.0745985 1.1559614 1.1707799 1.2816724 1.3108268 1.3458581 1.3817884 1.4687922 1.4750512 1.4802555 1.5011900 1.5310617 1.5725826 1.5935903 1.5982413 1.6209341 1.6510606 1.6517350 1.6916394 1.7092741 1.7121218 1.7561175 1.7652899 1.7859461 1.8249460 1.9213443 1.9382128 1.9576333 1.9606037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.02222 2141 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140907 -6.5140652 -6.5140597 -6.5120027 -6.5119991 -6.5116779 -6.5116710 -6.5045794 -6.5045716 -6.5045428 -6.5045151 -5.7619162 -5.7619153 -3.3037037 -3.3037010 -3.2772330 -3.2772317 -3.2565115 -3.2565085 -1.5161782 -1.5160660 -1.5102611 -1.5102065 -1.5086204 -1.5083764 -1.5054215 -1.5051895 -1.5035051 -1.5032113 -1.5029239 -1.5025161 -1.5016765 -1.5016360 -1.5014691 -1.5013982 -1.4991278 -1.4989289 -1.4971319 -1.4968495 -0.2574517 -0.2192152 -0.1242699 -0.0972232 0.2559466 0.2891753 0.3771396 0.4090714 0.4450559 0.4627263 0.4938350 0.4968603 0.5113046 0.5148645 0.5226395 0.5278245 0.5446045 0.5510720 0.7066220 0.7170572 0.8322311 0.8446943 0.8770565 0.8856704 0.9723756 0.9946296 1.0125742 1.0757031 1.1631957 1.1785746 1.2842080 1.3123992 1.3485257 1.3835520 1.4572716 1.4645654 1.4799876 1.5003261 1.5354245 1.5735762 1.5764507 1.6101417 1.6134263 1.6533728 1.6599548 1.6920240 1.7086391 1.7218286 1.7488955 1.7705414 1.7917640 1.8357682 1.9125993 1.9309715 1.9458990 1.9737251 1.9903641 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) : 0.0 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 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2730.384 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.04444 2142 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140933 -6.5140639 -6.5140606 -6.5120020 -6.5119948 -6.5116779 -6.5116691 -6.5045778 -6.5045705 -6.5045419 -6.5045152 -5.7619152 -5.7619143 -3.3037208 -3.3037187 -3.2772306 -3.2772296 -3.2565096 -3.2565076 -1.5160600 -1.5159147 -1.5101035 -1.5100713 -1.5086458 -1.5084095 -1.5054101 -1.5052165 -1.5034625 -1.5031628 -1.5028872 -1.5024941 -1.5017505 -1.5016919 -1.5015308 -1.5014386 -1.4990963 -1.4989244 -1.4971058 -1.4968489 -0.2559134 -0.2177320 -0.1227941 -0.0958138 0.2572478 0.2903873 0.3780021 0.4096332 0.4440467 0.4608904 0.4954262 0.4986081 0.5096004 0.5129748 0.5240791 0.5290210 0.5446914 0.5507757 0.7068995 0.7176685 0.8165213 0.8451146 0.8628755 0.8864139 0.9536191 0.9771342 1.0151623 1.0784548 1.1827699 1.1992444 1.2898180 1.3135119 1.3576256 1.3889160 1.4360758 1.4439398 1.4766292 1.4964759 1.5254667 1.5560750 1.5779370 1.6004958 1.6274486 1.6541721 1.6765189 1.6940619 1.7078895 1.7361117 1.7561442 1.7751475 1.8053978 1.8566276 1.8976446 1.9185215 1.9342415 1.9707850 1.9926526 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)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1239.721 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.06667 2143 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140947 -6.5140651 -6.5140639 -6.5120000 -6.5119909 -6.5116767 -6.5116700 -6.5045760 -6.5045702 -6.5045389 -6.5045149 -5.7619136 -5.7619126 -3.3037503 -3.3037467 -3.2772279 -3.2772268 -3.2565073 -3.2565050 -1.5158987 -1.5157630 -1.5098731 -1.5098519 -1.5086560 -1.5084754 -1.5054307 -1.5052943 -1.5034234 -1.5031114 -1.5028691 -1.5024735 -1.5018173 -1.5017148 -1.5015874 -1.5015062 -1.4990685 -1.4989082 -1.4970762 -1.4968186 -0.2533524 -0.2152638 -0.1203382 -0.0934692 0.2593993 0.2923856 0.3793650 0.4105171 0.4424784 0.4582974 0.4979028 0.5009623 0.5073826 0.5106759 0.5256607 0.5301949 0.5448523 0.5501906 0.7073169 0.7186436 0.7952524 0.8346251 0.8524783 0.8872364 0.9287435 0.9530369 1.0178833 1.0818571 1.2103222 1.2274530 1.2934539 1.3084284 1.3728573 1.3930028 1.4132241 1.4353697 1.4676832 1.4842588 1.5072027 1.5366378 1.5729935 1.5897699 1.6515241 1.6558221 1.6855253 1.6988866 1.7138439 1.7457814 1.7733868 1.7873879 1.8223505 1.8545487 1.9068560 1.9113131 1.9253979 1.9671122 1.9871734 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)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.40909 0.08889 2144 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140984 -6.5140722 -6.5140695 -6.5119959 -6.5119905 -6.5116751 -6.5116682 -6.5045716 -6.5045674 -6.5045358 -6.5045126 -5.7619112 -5.7619103 -3.3037888 -3.3037865 -3.2772238 -3.2772227 -3.2565021 -3.2565014 -1.5156941 -1.5155510 -1.5095882 -1.5095763 -1.5087666 -1.5085345 -1.5054891 -1.5053716 -1.5033359 -1.5030565 -1.5027997 -1.5024259 -1.5018908 -1.5018259 -1.5015965 -1.5015404 -1.4990330 -1.4988674 -1.4970667 -1.4967997 -0.2497730 -0.2118163 -0.1169080 -0.0901982 0.2623728 0.2951372 0.3810997 0.4116639 0.4404428 0.4553927 0.5009655 0.5023818 0.5061581 0.5082738 0.5270344 0.5306325 0.5451218 0.5492262 0.7078144 0.7199063 0.7710483 0.8105609 0.8515650 0.8859747 0.9030887 0.9262559 1.0205487 1.0852633 1.2398605 1.2577068 1.2872836 1.3012605 1.3767289 1.3873695 1.4094064 1.4446997 1.4565440 1.4616437 1.4937226 1.5244812 1.5616452 1.5775374 1.6572043 1.6713987 1.6900271 1.7086417 1.7245587 1.7513005 1.7795598 1.8095971 1.8374391 1.8464181 1.8994869 1.9290658 1.9436299 1.9575044 1.9886929 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.40909 0.11111 2145 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5141052 -6.5140784 -6.5140764 -6.5119944 -6.5119908 -6.5116714 -6.5116692 -6.5045698 -6.5045640 -6.5045374 -6.5045139 -5.7619084 -5.7619075 -3.3038382 -3.3038368 -3.2772188 -3.2772180 -3.2564981 -3.2564974 -1.5154015 -1.5152781 -1.5092262 -1.5092039 -1.5088799 -1.5086693 -1.5056088 -1.5054603 -1.5032627 -1.5030073 -1.5027372 -1.5023918 -1.5020198 -1.5019129 -1.5017391 -1.5016734 -1.4990283 -1.4988370 -1.4970434 -1.4967716 -0.2451814 -0.2073987 -0.1125123 -0.0860128 0.2661246 0.2985895 0.3829773 0.4129850 0.4379460 0.4526309 0.4998711 0.5044645 0.5058845 0.5085606 0.5278770 0.5296527 0.5454479 0.5478642 0.7082528 0.7211641 0.7464777 0.7842045 0.8480979 0.8707971 0.8881013 0.9048469 1.0231257 1.0883725 1.2495689 1.2764244 1.2843464 1.3037047 1.3583781 1.3909218 1.4137384 1.4360273 1.4402333 1.4688092 1.4892708 1.5254617 1.5468990 1.5711399 1.6587470 1.6742678 1.6883544 1.7218216 1.7338107 1.7543749 1.7825443 1.8148853 1.8448612 1.8709162 1.9016566 1.9312801 1.9592898 1.9801341 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) : 0.1 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 15 715 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29167 0.40909 0.13333 2146 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5141121 -6.5140880 -6.5140861 -6.5119951 -6.5119907 -6.5116725 -6.5116711 -6.5045712 -6.5045631 -6.5045375 -6.5045161 -5.7619051 -5.7619042 -3.3038975 -3.3038957 -3.2772134 -3.2772131 -3.2564937 -3.2564930 -1.5150973 -1.5149841 -1.5090964 -1.5088413 -1.5087910 -1.5087645 -1.5057509 -1.5056120 -1.5032130 -1.5030025 -1.5026701 -1.5023964 -1.5021900 -1.5020200 -1.5018547 -1.5017737 -1.4990434 -1.4988254 -1.4970535 -1.4967874 -0.2395867 -0.2020224 -0.1071634 -0.0809287 0.2705914 0.3026687 0.3846329 0.4144358 0.4348754 0.4504927 0.4964327 0.5025463 0.5090702 0.5112099 0.5265487 0.5280115 0.5452183 0.5466274 0.7082987 0.7190319 0.7266006 0.7589538 0.8301190 0.8527172 0.8738070 0.9016420 1.0255562 1.0909513 1.2285142 1.2609648 1.2937477 1.3297533 1.3422075 1.3910013 1.4106288 1.4195354 1.4305734 1.4740867 1.5070840 1.5366889 1.5448211 1.5708836 1.6572309 1.6690392 1.6789991 1.7258043 1.7360952 1.7478778 1.8011705 1.8111587 1.8600898 1.8873086 1.9208571 1.9426114 1.9760915 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)) : 0.170 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= 0.29167 0.40909 0.15556 2147 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141245 -6.5141203 -6.5140947 -6.5140927 -6.5119917 -6.5119897 -6.5116720 -6.5116674 -6.5045699 -6.5045589 -6.5045358 -6.5045145 -5.7619013 -5.7619005 -3.3039632 -3.3039630 -3.2772067 -3.2772066 -3.2564880 -3.2564873 -1.5147040 -1.5146019 -1.5092628 -1.5090295 -1.5083337 -1.5082817 -1.5059077 -1.5057025 -1.5031705 -1.5030195 -1.5025668 -1.5024391 -1.5022115 -1.5021016 -1.5019005 -1.5018393 -1.4990222 -1.4987972 -1.4970190 -1.4967442 -0.2330000 -0.1957042 -0.1008769 -0.0749687 0.2756810 0.3072680 0.3855304 0.4159812 0.4311397 0.4493677 0.4924146 0.4996828 0.5121114 0.5128343 0.5226734 0.5265569 0.5436355 0.5462795 0.7013228 0.7071795 0.7236461 0.7382635 0.8043829 0.8282662 0.8720565 0.9039763 1.0276559 1.0926179 1.2019768 1.2364066 1.2859142 1.3219452 1.3552466 1.3828740 1.3858632 1.4283420 1.4451189 1.4690162 1.5221320 1.5505699 1.5706813 1.5785898 1.6452918 1.6559014 1.6784835 1.7219227 1.7284102 1.7425959 1.8079706 1.8208977 1.8653399 1.9176623 1.9417156 1.9729136 1.9964556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.29167 0.40909 0.17778 2148 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141305 -6.5141275 -6.5141007 -6.5141002 -6.5119898 -6.5119883 -6.5116714 -6.5116660 -6.5045681 -6.5045561 -6.5045348 -6.5045140 -5.7618971 -5.7618964 -3.3040365 -3.3040361 -3.2771999 -3.2771996 -3.2564819 -3.2564812 -1.5143276 -1.5142060 -1.5094268 -1.5092019 -1.5077976 -1.5077385 -1.5060206 -1.5058352 -1.5031882 -1.5030120 -1.5025927 -1.5024888 -1.5022294 -1.5021890 -1.5018938 -1.5018226 -1.4989764 -1.4987678 -1.4970091 -1.4967461 -0.2254375 -0.1884657 -0.0936755 -0.0681631 0.2812529 0.3122287 0.3850023 0.4170968 0.4272417 0.4493660 0.4876848 0.4963245 0.5068242 0.5155508 0.5212472 0.5244352 0.5419450 0.5456349 0.6853806 0.7014042 0.7175207 0.7293217 0.7802197 0.8034721 0.8749991 0.9073604 1.0290215 1.0926518 1.1757500 1.2104163 1.2655755 1.2997452 1.3476788 1.3664126 1.3824761 1.4322392 1.4744729 1.4833194 1.5281913 1.5616590 1.5946867 1.6058944 1.6287249 1.6391229 1.6883612 1.7037905 1.7329019 1.7417706 1.7970166 1.8211634 1.8970119 1.9454225 1.9646366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 358 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 180.667752027512 Maximum CPU time: 179.540000000000