FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274016E-01 3 3 3 1 0.523003E+00 0.645268E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145957E+00 -0.123297E+00 -0.671931E+00 -0.528780E+00 0.109298E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516343E-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 0.196518E-01 -0.297066E-01 0.111169E-01 -0.124068E-01 0 2 0 1 -0.374582E-01 0.522461E-01 0.498578E-01 -0.420769E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04442 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07119 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 0.141104E+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 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331933E-01 -0.641784E-01 0.215757E-01 -0.168578E-01 0 2 0 2 -0.902663E-01 0.173732E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 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 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) : 0.0 Time for 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) : 0.1 Wall Time for VxV (hns) : 0.0 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 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42015 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142013 -6.5142013 -6.5141961 -6.5141961 -6.5119813 -6.5119813 -6.5116537 -6.5116537 -6.5045617 -6.5045617 -6.5044913 -6.5044913 -5.7618563 -5.7618563 -3.3048432 -3.3048432 -3.2771193 -3.2771193 -3.2564248 -3.2564248 -1.5114376 -1.5114376 -1.5109138 -1.5109138 -1.5074215 -1.5074215 -1.5049027 -1.5049027 -1.5041824 -1.5041824 -1.5018347 -1.5018347 -1.5014998 -1.5014998 -1.4995218 -1.4995218 -1.4986564 -1.4986564 -1.4966000 -1.4966000 -0.0953180 -0.0953180 0.0397023 0.0397023 0.2307505 0.2307505 0.3631022 0.3631022 0.4022943 0.4022943 0.4483628 0.4483628 0.4622697 0.4622697 0.4944247 0.4944247 0.5544709 0.5544709 0.6444575 0.6444575 0.6634182 0.6634182 0.7559157 0.7559157 0.9022129 0.9022129 0.9649781 0.9649781 1.0471785 1.0471785 1.1141898 1.1141898 1.1881144 1.1881144 1.4039990 1.4039990 1.4728555 1.4728555 1.5915359 1.5915359 1.6376716 1.6376716 1.6931943 1.6931943 1.8220490 1.8220490 1.8889682 1.8889682 1.9389780 1.9389780 1.9840049 1.9840049 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) : 0.0 Time for 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) : 0.1 Wall Time for VxV (hns) : 0.0 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 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3398.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 1101.387 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41960 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5142012 -6.5141960 -6.5141960 -6.5119813 -6.5119813 -6.5116537 -6.5116537 -6.5045617 -6.5045617 -6.5044913 -6.5044913 -5.7618564 -5.7618564 -3.3048422 -3.3048422 -3.2771194 -3.2771194 -3.2564249 -3.2564249 -1.5114353 -1.5114353 -1.5109167 -1.5109167 -1.5074197 -1.5074197 -1.5049004 -1.5049004 -1.5041802 -1.5041802 -1.5018376 -1.5018376 -1.5015048 -1.5015048 -1.4995256 -1.4995256 -1.4986570 -1.4986570 -1.4966002 -1.4966002 -0.0956519 -0.0956519 0.0397309 0.0397309 0.2309870 0.2309870 0.3629301 0.3629301 0.4024151 0.4024151 0.4485063 0.4485063 0.4622681 0.4622681 0.4944263 0.4944263 0.5544450 0.5544450 0.6444541 0.6444541 0.6634637 0.6634637 0.7561567 0.7561567 0.9019537 0.9019537 0.9651313 0.9651313 1.0469711 1.0469711 1.1145973 1.1145973 1.1886915 1.1886915 1.4038437 1.4038437 1.4725338 1.4725338 1.5920201 1.5920201 1.6375834 1.6375834 1.6933307 1.6933307 1.8222172 1.8222172 1.8886143 1.8886143 1.9387324 1.9387324 1.9838323 1.9838323 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) : 0.0 Time for 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) : 0.1 Wall Time for VxV (hns) : 0.0 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 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1101.387 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41905 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142011 -6.5142011 -6.5141959 -6.5141959 -6.5119814 -6.5119814 -6.5116537 -6.5116537 -6.5045617 -6.5045617 -6.5044914 -6.5044914 -5.7618565 -5.7618565 -3.3048412 -3.3048412 -3.2771195 -3.2771195 -3.2564250 -3.2564250 -1.5114330 -1.5114330 -1.5109196 -1.5109196 -1.5074179 -1.5074179 -1.5048980 -1.5048980 -1.5041780 -1.5041780 -1.5018406 -1.5018406 -1.5015098 -1.5015098 -1.4995295 -1.4995295 -1.4986577 -1.4986577 -1.4966004 -1.4966004 -0.0959866 -0.0959866 0.0397581 0.0397581 0.2312256 0.2312256 0.3627561 0.3627561 0.4025380 0.4025380 0.4486494 0.4486494 0.4622669 0.4622669 0.4944279 0.4944279 0.5544194 0.5544194 0.6444506 0.6444506 0.6635098 0.6635098 0.7563988 0.7563988 0.9016939 0.9016939 0.9652845 0.9652845 1.0467663 1.0467663 1.1150067 1.1150067 1.1892691 1.1892691 1.4036884 1.4036884 1.4722127 1.4722127 1.5925046 1.5925046 1.6374924 1.6374924 1.6934710 1.6934710 1.8223849 1.8223849 1.8882590 1.8882590 1.9384868 1.9384868 1.9836592 1.9836592 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41850 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142067 -6.5142067 -6.5141976 -6.5141976 -6.5119839 -6.5119839 -6.5116570 -6.5116570 -6.5045617 -6.5045617 -6.5044931 -6.5044931 -5.7618566 -5.7618566 -3.3048409 -3.3048409 -3.2771198 -3.2771198 -3.2564256 -3.2564256 -1.5114805 -1.5114805 -1.5109306 -1.5109306 -1.5075045 -1.5075045 -1.5048988 -1.5048988 -1.5042484 -1.5042484 -1.5018439 -1.5018439 -1.5015191 -1.5015191 -1.4995580 -1.4995580 -1.4986615 -1.4986615 -1.4966146 -1.4966146 -0.0963225 -0.0963225 0.0397839 0.0397839 0.2314659 0.2314659 0.3625788 0.3625788 0.4026618 0.4026618 0.4487883 0.4487883 0.4622581 0.4622581 0.4944264 0.4944264 0.5543936 0.5543936 0.6444459 0.6444459 0.6635556 0.6635556 0.7566416 0.7566416 0.9014325 0.9014325 0.9654346 0.9654346 1.0465503 1.0465503 1.1154124 1.1154124 1.1898390 1.1898390 1.4035254 1.4035254 1.4718910 1.4718910 1.5929726 1.5929726 1.6373943 1.6373943 1.6936085 1.6936085 1.8225488 1.8225488 1.8878764 1.8878764 1.9382063 1.9382063 1.9834565 1.9834565 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)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.41795 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5142066 -6.5141974 -6.5141974 -6.5119839 -6.5119839 -6.5116571 -6.5116571 -6.5045617 -6.5045617 -6.5044931 -6.5044931 -5.7618567 -5.7618567 -3.3048399 -3.3048399 -3.2771199 -3.2771199 -3.2564257 -3.2564257 -1.5114782 -1.5114782 -1.5109336 -1.5109336 -1.5075028 -1.5075028 -1.5048964 -1.5048964 -1.5042462 -1.5042462 -1.5018470 -1.5018470 -1.5015241 -1.5015241 -1.4995620 -1.4995620 -1.4986621 -1.4986621 -1.4966148 -1.4966148 -0.0966587 -0.0966587 0.0398083 0.0398083 0.2317086 0.2317086 0.3624008 0.3624008 0.4027887 0.4027887 0.4489304 0.4489304 0.4622578 0.4622578 0.4944279 0.4944279 0.5543686 0.5543686 0.6444423 0.6444423 0.6636030 0.6636030 0.7568858 0.7568858 0.9011715 0.9011715 0.9655877 0.9655877 1.0463508 1.0463508 1.1158259 1.1158259 1.1904172 1.1904172 1.4033701 1.4033701 1.4715709 1.4715709 1.5934573 1.5934573 1.6372973 1.6372973 1.6937563 1.6937563 1.8227154 1.8227154 1.8875180 1.8875180 1.9379606 1.9379606 1.9832824 1.9832824 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41740 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142065 -6.5142065 -6.5141973 -6.5141973 -6.5119839 -6.5119839 -6.5116571 -6.5116571 -6.5045617 -6.5045617 -6.5044932 -6.5044932 -5.7618567 -5.7618567 -3.3048388 -3.3048388 -3.2771200 -3.2771200 -3.2564258 -3.2564258 -1.5114759 -1.5114759 -1.5109366 -1.5109366 -1.5075011 -1.5075011 -1.5048940 -1.5048940 -1.5042441 -1.5042441 -1.5018502 -1.5018502 -1.5015289 -1.5015289 -1.4995660 -1.4995660 -1.4986628 -1.4986628 -1.4966150 -1.4966150 -0.0969955 -0.0969955 0.0398313 0.0398313 0.2319534 0.2319534 0.3622209 0.3622209 0.4029176 0.4029176 0.4490720 0.4490720 0.4622579 0.4622579 0.4944294 0.4944294 0.5543438 0.5543438 0.6444387 0.6444387 0.6636510 0.6636510 0.7571309 0.7571309 0.9009098 0.9009098 0.9657407 0.9657407 1.0461541 1.0461541 1.1162413 1.1162413 1.1909958 1.1909958 1.4032148 1.4032148 1.4712513 1.4712513 1.5939423 1.5939423 1.6371974 1.6371974 1.6939079 1.6939079 1.8228814 1.8228814 1.8871582 1.8871582 1.9377148 1.9377148 1.9831078 1.9831078 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 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= 0.00000 0.50000 0.41685 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5142064 -6.5141972 -6.5141972 -6.5119839 -6.5119839 -6.5116571 -6.5116571 -6.5045617 -6.5045617 -6.5044932 -6.5044932 -5.7618568 -5.7618568 -3.3048378 -3.3048378 -3.2771201 -3.2771201 -3.2564259 -3.2564259 -1.5114736 -1.5114736 -1.5109396 -1.5109396 -1.5074993 -1.5074993 -1.5048916 -1.5048916 -1.5042419 -1.5042419 -1.5018535 -1.5018535 -1.5015337 -1.5015337 -1.4995700 -1.4995700 -1.4986635 -1.4986635 -1.4966153 -1.4966153 -0.0973330 -0.0973330 0.0398529 0.0398529 0.2322002 0.2322002 0.3620391 0.3620391 0.4030483 0.4030483 0.4492130 0.4492130 0.4622585 0.4622585 0.4944309 0.4944309 0.5543194 0.5543194 0.6444350 0.6444350 0.6636997 0.6636997 0.7573771 0.7573771 0.9006477 0.9006477 0.9658936 0.9658936 1.0459601 1.0459601 1.1166586 1.1166586 1.1915746 1.1915746 1.4030596 1.4030596 1.4709322 1.4709322 1.5944273 1.5944273 1.6370945 1.6370945 1.6940633 1.6940633 1.8230468 1.8230468 1.8867970 1.8867970 1.9374689 1.9374689 1.9829330 1.9829330 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)) : 0.150 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= 0.00000 0.50000 0.41630 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142063 -6.5142063 -6.5141970 -6.5141970 -6.5119840 -6.5119840 -6.5116571 -6.5116571 -6.5045617 -6.5045617 -6.5044932 -6.5044932 -5.7618568 -5.7618568 -3.3048367 -3.3048367 -3.2771202 -3.2771202 -3.2564259 -3.2564259 -1.5114712 -1.5114712 -1.5109426 -1.5109426 -1.5074975 -1.5074975 -1.5048891 -1.5048891 -1.5042397 -1.5042397 -1.5018569 -1.5018569 -1.5015385 -1.5015385 -1.4995741 -1.4995741 -1.4986642 -1.4986642 -1.4966155 -1.4966155 -0.0976712 -0.0976712 0.0398731 0.0398731 0.2324491 0.2324491 0.3618555 0.3618555 0.4031810 0.4031810 0.4493534 0.4493534 0.4622597 0.4622597 0.4944324 0.4944324 0.5542953 0.5542953 0.6444313 0.6444313 0.6637490 0.6637490 0.7576242 0.7576242 0.9003849 0.9003849 0.9660463 0.9660463 1.0457690 1.0457690 1.1170778 1.1170778 1.1921538 1.1921538 1.4029045 1.4029045 1.4706137 1.4706137 1.5949125 1.5949125 1.6369888 1.6369888 1.6942224 1.6942224 1.8232115 1.8232115 1.8864343 1.8864343 1.9372229 1.9372229 1.9827578 1.9827578 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)) : 0.150 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= 0.00000 0.50000 0.41575 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142062 -6.5142062 -6.5141969 -6.5141969 -6.5119840 -6.5119840 -6.5116571 -6.5116571 -6.5045617 -6.5045617 -6.5044933 -6.5044933 -5.7618569 -5.7618569 -3.3048356 -3.3048356 -3.2771203 -3.2771203 -3.2564260 -3.2564260 -1.5114689 -1.5114689 -1.5109457 -1.5109457 -1.5074957 -1.5074957 -1.5048867 -1.5048867 -1.5042375 -1.5042375 -1.5018604 -1.5018604 -1.5015433 -1.5015433 -1.4995781 -1.4995781 -1.4986649 -1.4986649 -1.4966158 -1.4966158 -0.0980101 -0.0980101 0.0398918 0.0398918 0.2327000 0.2327000 0.3616702 0.3616702 0.4033154 0.4033154 0.4494932 0.4494932 0.4622614 0.4622614 0.4944338 0.4944338 0.5542715 0.5542715 0.6444275 0.6444275 0.6637990 0.6637990 0.7578724 0.7578724 0.9001217 0.9001217 0.9661988 0.9661988 1.0455808 1.0455808 1.1174988 1.1174988 1.1927334 1.1927334 1.4027495 1.4027495 1.4702957 1.4702957 1.5953979 1.5953979 1.6368802 1.6368802 1.6943852 1.6943852 1.8233756 1.8233756 1.8860702 1.8860702 1.9369768 1.9369768 1.9825825 1.9825825 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 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= 0.00000 0.50000 0.41520 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142061 -6.5142061 -6.5141968 -6.5141968 -6.5119840 -6.5119840 -6.5116571 -6.5116571 -6.5045617 -6.5045617 -6.5044933 -6.5044933 -5.7618570 -5.7618570 -3.3048346 -3.3048346 -3.2771204 -3.2771204 -3.2564261 -3.2564261 -1.5114665 -1.5114665 -1.5109488 -1.5109488 -1.5074939 -1.5074939 -1.5048842 -1.5048842 -1.5042353 -1.5042353 -1.5018640 -1.5018640 -1.5015479 -1.5015479 -1.4995822 -1.4995822 -1.4986655 -1.4986655 -1.4966160 -1.4966160 -0.0983495 -0.0983495 0.0399091 0.0399091 0.2329530 0.2329530 0.3614831 0.3614831 0.4034516 0.4034516 0.4496323 0.4496323 0.4622637 0.4622637 0.4944353 0.4944353 0.5542480 0.5542480 0.6444237 0.6444237 0.6638496 0.6638496 0.7581214 0.7581214 0.8998579 0.8998579 0.9663511 0.9663511 1.0453956 1.0453956 1.1179217 1.1179217 1.1933132 1.1933132 1.4025946 1.4025946 1.4699781 1.4699781 1.5958834 1.5958834 1.6367687 1.6367687 1.6945517 1.6945517 1.8235391 1.8235391 1.8857046 1.8857046 1.9367307 1.9367307 1.9824069 1.9824069 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 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)) : 0.150 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= 0.00000 0.50000 0.41465 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142060 -6.5142060 -6.5141966 -6.5141966 -6.5119840 -6.5119840 -6.5116572 -6.5116572 -6.5045617 -6.5045617 -6.5044934 -6.5044934 -5.7618570 -5.7618570 -3.3048335 -3.3048335 -3.2771205 -3.2771205 -3.2564262 -3.2564262 -1.5114641 -1.5114641 -1.5109519 -1.5109519 -1.5074921 -1.5074921 -1.5048817 -1.5048817 -1.5042330 -1.5042330 -1.5018677 -1.5018677 -1.5015526 -1.5015526 -1.4995864 -1.4995864 -1.4986662 -1.4986662 -1.4966163 -1.4966163 -0.0986896 -0.0986896 0.0399250 0.0399250 0.2332080 0.2332080 0.3612942 0.3612942 0.4035896 0.4035896 0.4497706 0.4497706 0.4622667 0.4622667 0.4944368 0.4944368 0.5542248 0.5542248 0.6444198 0.6444198 0.6639009 0.6639009 0.7583715 0.7583715 0.8995936 0.8995936 0.9665031 0.9665031 1.0452133 1.0452133 1.1183464 1.1183464 1.1938934 1.1938934 1.4024398 1.4024398 1.4696611 1.4696611 1.5963690 1.5963690 1.6366544 1.6366544 1.6947220 1.6947220 1.8237018 1.8237018 1.8853376 1.8853376 1.9364845 1.9364845 1.9822310 1.9822310 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)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41410 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142059 -6.5142059 -6.5141965 -6.5141965 -6.5119840 -6.5119840 -6.5116572 -6.5116572 -6.5045617 -6.5045617 -6.5044934 -6.5044934 -5.7618571 -5.7618571 -3.3048324 -3.3048324 -3.2771206 -3.2771206 -3.2564263 -3.2564263 -1.5114617 -1.5114617 -1.5109550 -1.5109550 -1.5074903 -1.5074903 -1.5048792 -1.5048792 -1.5042308 -1.5042308 -1.5018715 -1.5018715 -1.5015571 -1.5015571 -1.4995905 -1.4995905 -1.4986669 -1.4986669 -1.4966165 -1.4966165 -0.0990304 -0.0990304 0.0399394 0.0399394 0.2334651 0.2334651 0.3611037 0.3611037 0.4037292 0.4037292 0.4499082 0.4499082 0.4622704 0.4622704 0.4944383 0.4944383 0.5542020 0.5542020 0.6444159 0.6444159 0.6639529 0.6639529 0.7586225 0.7586225 0.8993287 0.8993287 0.9666549 0.9666549 1.0450340 1.0450340 1.1187728 1.1187728 1.1944739 1.1944739 1.4022852 1.4022852 1.4693446 1.4693446 1.5968547 1.5968547 1.6365373 1.6365373 1.6948959 1.6948959 1.8238638 1.8238638 1.8849691 1.8849691 1.9362382 1.9362382 1.9820551 1.9820551 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41355 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142058 -6.5142058 -6.5141963 -6.5141963 -6.5119841 -6.5119841 -6.5116572 -6.5116572 -6.5045617 -6.5045617 -6.5044935 -6.5044935 -5.7618571 -5.7618571 -3.3048313 -3.3048313 -3.2771207 -3.2771207 -3.2564264 -3.2564264 -1.5114593 -1.5114593 -1.5109582 -1.5109582 -1.5074884 -1.5074884 -1.5048767 -1.5048767 -1.5042285 -1.5042285 -1.5018754 -1.5018754 -1.5015616 -1.5015616 -1.4995947 -1.4995947 -1.4986676 -1.4986676 -1.4966167 -1.4966167 -0.0993717 -0.0993717 0.0399523 0.0399523 0.2337243 0.2337243 0.3609116 0.3609116 0.4038705 0.4038705 0.4500450 0.4500450 0.4622748 0.4622748 0.4944399 0.4944399 0.5541794 0.5541794 0.6444119 0.6444119 0.6640055 0.6640055 0.7588744 0.7588744 0.8990634 0.8990634 0.9668063 0.9668063 1.0448579 1.0448579 1.1192010 1.1192010 1.1950546 1.1950546 1.4021307 1.4021307 1.4690286 1.4690286 1.5973405 1.5973405 1.6364174 1.6364174 1.6950735 1.6950735 1.8240251 1.8240251 1.8845991 1.8845991 1.9359919 1.9359919 1.9818789 1.9818789 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41300 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5142057 -6.5141962 -6.5141962 -6.5119841 -6.5119841 -6.5116572 -6.5116572 -6.5045617 -6.5045617 -6.5044935 -6.5044935 -5.7618572 -5.7618572 -3.3048302 -3.3048302 -3.2771208 -3.2771208 -3.2564265 -3.2564265 -1.5114569 -1.5114569 -1.5109613 -1.5109613 -1.5074866 -1.5074866 -1.5048742 -1.5048742 -1.5042262 -1.5042262 -1.5018794 -1.5018794 -1.5015661 -1.5015661 -1.4995989 -1.4995989 -1.4986683 -1.4986683 -1.4966170 -1.4966170 -0.0997136 -0.0997136 0.0399638 0.0399638 0.2339854 0.2339854 0.3607179 0.3607179 0.4040133 0.4040133 0.4501809 0.4501809 0.4622799 0.4622799 0.4944414 0.4944414 0.5541572 0.5541572 0.6444078 0.6444078 0.6640589 0.6640589 0.7591273 0.7591273 0.8987977 0.8987977 0.9669574 0.9669574 1.0446848 1.0446848 1.1196309 1.1196309 1.1956357 1.1956357 1.4019764 1.4019764 1.4687131 1.4687131 1.5978265 1.5978265 1.6362947 1.6362947 1.6952548 1.6952548 1.8241857 1.8241857 1.8842277 1.8842277 1.9357456 1.9357456 1.9817026 1.9817026 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41244 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142056 -6.5142056 -6.5141961 -6.5141961 -6.5119841 -6.5119841 -6.5116572 -6.5116572 -6.5045617 -6.5045617 -6.5044936 -6.5044936 -5.7618573 -5.7618573 -3.3048291 -3.3048291 -3.2771209 -3.2771209 -3.2564266 -3.2564266 -1.5114544 -1.5114544 -1.5109645 -1.5109645 -1.5074847 -1.5074847 -1.5048716 -1.5048716 -1.5042239 -1.5042239 -1.5018835 -1.5018835 -1.5015705 -1.5015705 -1.4996031 -1.4996031 -1.4986689 -1.4986689 -1.4966172 -1.4966172 -0.1000561 -0.1000561 0.0399738 0.0399738 0.2342486 0.2342486 0.3605227 0.3605227 0.4041577 0.4041577 0.4503159 0.4503159 0.4622859 0.4622859 0.4944430 0.4944430 0.5541353 0.5541353 0.6444037 0.6444037 0.6641129 0.6641129 0.7593810 0.7593810 0.8985314 0.8985314 0.9671081 0.9671081 1.0445150 1.0445150 1.1200624 1.1200624 1.1962170 1.1962170 1.4018223 1.4018223 1.4683981 1.4683981 1.5983125 1.5983125 1.6361694 1.6361694 1.6954397 1.6954397 1.8243454 1.8243454 1.8838548 1.8838548 1.9354992 1.9354992 1.9815261 1.9815261 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41189 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142054 -6.5142054 -6.5141959 -6.5141959 -6.5119841 -6.5119841 -6.5116573 -6.5116573 -6.5045617 -6.5045617 -6.5044936 -6.5044936 -5.7618573 -5.7618573 -3.3048280 -3.3048280 -3.2771210 -3.2771210 -3.2564267 -3.2564267 -1.5114520 -1.5114520 -1.5109678 -1.5109678 -1.5074828 -1.5074828 -1.5048690 -1.5048690 -1.5042216 -1.5042216 -1.5018877 -1.5018877 -1.5015748 -1.5015748 -1.4996073 -1.4996073 -1.4986696 -1.4986696 -1.4966175 -1.4966175 -0.1003992 -0.1003992 0.0399824 0.0399824 0.2345138 0.2345138 0.3603259 0.3603259 0.4043036 0.4043036 0.4504498 0.4504498 0.4622928 0.4622928 0.4944447 0.4944447 0.5541138 0.5541138 0.6443996 0.6443996 0.6641677 0.6641677 0.7596356 0.7596356 0.8982648 0.8982648 0.9672584 0.9672584 1.0443483 1.0443483 1.1204956 1.1204956 1.1967987 1.1967987 1.4016685 1.4016685 1.4680836 1.4680836 1.5987985 1.5987985 1.6360413 1.6360413 1.6956282 1.6956282 1.8245044 1.8245044 1.8834804 1.8834804 1.9352528 1.9352528 1.9813496 1.9813496 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41134 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5142053 -6.5141958 -6.5141958 -6.5119841 -6.5119841 -6.5116573 -6.5116573 -6.5045617 -6.5045617 -6.5044937 -6.5044937 -5.7618574 -5.7618574 -3.3048269 -3.3048269 -3.2771211 -3.2771211 -3.2564268 -3.2564268 -1.5114495 -1.5114495 -1.5109710 -1.5109710 -1.5074809 -1.5074809 -1.5048665 -1.5048665 -1.5042193 -1.5042193 -1.5018920 -1.5018920 -1.5015791 -1.5015791 -1.4996116 -1.4996116 -1.4986703 -1.4986703 -1.4966177 -1.4966177 -0.1007428 -0.1007428 0.0399894 0.0399894 0.2347811 0.2347811 0.3601277 0.3601277 0.4044510 0.4044510 0.4505828 0.4505828 0.4623006 0.4623006 0.4944463 0.4944463 0.5540925 0.5540925 0.6443954 0.6443954 0.6642231 0.6642231 0.7598912 0.7598912 0.8979977 0.8979977 0.9674083 0.9674083 1.0441850 1.0441850 1.1209305 1.1209305 1.1973806 1.1973806 1.4015149 1.4015149 1.4677697 1.4677697 1.5992846 1.5992846 1.6359105 1.6359105 1.6958202 1.6958202 1.8246626 1.8246626 1.8831045 1.8831045 1.9350065 1.9350065 1.9811729 1.9811729 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= 0.00000 0.50000 0.41079 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142052 -6.5142052 -6.5141956 -6.5141956 -6.5119842 -6.5119842 -6.5116573 -6.5116573 -6.5045617 -6.5045617 -6.5044937 -6.5044937 -5.7618575 -5.7618575 -3.3048258 -3.3048258 -3.2771212 -3.2771212 -3.2564269 -3.2564269 -1.5114470 -1.5114470 -1.5109742 -1.5109742 -1.5074790 -1.5074790 -1.5048639 -1.5048639 -1.5042169 -1.5042169 -1.5018964 -1.5018964 -1.5015833 -1.5015833 -1.4996159 -1.4996159 -1.4986710 -1.4986710 -1.4966180 -1.4966180 -0.1010870 -0.1010870 0.0399950 0.0399950 0.2350503 0.2350503 0.3599280 0.3599280 0.4045998 0.4045998 0.4507146 0.4507146 0.4623094 0.4623094 0.4944480 0.4944480 0.5540717 0.5540717 0.6443911 0.6443911 0.6642793 0.6642793 0.7601475 0.7601475 0.8977301 0.8977301 0.9675577 0.9675577 1.0440249 1.0440249 1.1213669 1.1213669 1.1979627 1.1979627 1.4013615 1.4013615 1.4674562 1.4674562 1.5997708 1.5997708 1.6357771 1.6357771 1.6960158 1.6960158 1.8248199 1.8248199 1.8827271 1.8827271 1.9347601 1.9347601 1.9809961 1.9809961 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.41024 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5142051 -6.5141955 -6.5141955 -6.5119842 -6.5119842 -6.5116573 -6.5116573 -6.5045617 -6.5045617 -6.5044938 -6.5044938 -5.7618575 -5.7618575 -3.3048247 -3.3048247 -3.2771213 -3.2771213 -3.2564270 -3.2564270 -1.5114445 -1.5114445 -1.5109775 -1.5109775 -1.5074770 -1.5074770 -1.5048613 -1.5048613 -1.5042146 -1.5042146 -1.5019010 -1.5019010 -1.5015874 -1.5015874 -1.4996202 -1.4996202 -1.4986717 -1.4986717 -1.4966182 -1.4966182 -0.1014316 -0.1014316 0.0399991 0.0399991 0.2353216 0.2353216 0.3597269 0.3597269 0.4047499 0.4047499 0.4508453 0.4508453 0.4623192 0.4623192 0.4944498 0.4944498 0.5540511 0.5540511 0.6443868 0.6443868 0.6643362 0.6643362 0.7604048 0.7604048 0.8974622 0.8974622 0.9677065 0.9677065 1.0438682 1.0438682 1.1218049 1.1218049 1.1985451 1.1985451 1.4012084 1.4012084 1.4671432 1.4671432 1.6002570 1.6002570 1.6356410 1.6356410 1.6962149 1.6962149 1.8249764 1.8249764 1.8823481 1.8823481 1.9345137 1.9345137 1.9808191 1.9808191 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40969 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142050 -6.5142050 -6.5141953 -6.5141953 -6.5119842 -6.5119842 -6.5116573 -6.5116573 -6.5045617 -6.5045617 -6.5044938 -6.5044938 -5.7618576 -5.7618576 -3.3048235 -3.3048235 -3.2771214 -3.2771214 -3.2564271 -3.2564271 -1.5114419 -1.5114419 -1.5109808 -1.5109808 -1.5074751 -1.5074751 -1.5048586 -1.5048586 -1.5042122 -1.5042122 -1.5019056 -1.5019056 -1.5015915 -1.5015915 -1.4996245 -1.4996245 -1.4986723 -1.4986723 -1.4966184 -1.4966184 -0.1017768 -0.1017768 0.0400017 0.0400017 0.2355949 0.2355949 0.3595245 0.3595245 0.4049014 0.4049014 0.4509748 0.4509748 0.4623302 0.4623302 0.4944516 0.4944516 0.5540309 0.5540309 0.6443824 0.6443824 0.6643939 0.6643939 0.7606629 0.7606629 0.8971938 0.8971938 0.9678548 0.9678548 1.0437150 1.0437150 1.1222445 1.1222445 1.1991278 1.1991278 1.4010556 1.4010556 1.4668307 1.4668307 1.6007433 1.6007433 1.6355024 1.6355024 1.6964176 1.6964176 1.8251320 1.8251320 1.8819676 1.8819676 1.9342674 1.9342674 1.9806421 1.9806421 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40914 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142049 -6.5142049 -6.5141952 -6.5141952 -6.5119842 -6.5119842 -6.5116573 -6.5116573 -6.5045617 -6.5045617 -6.5044938 -6.5044938 -5.7618576 -5.7618576 -3.3048224 -3.3048224 -3.2771215 -3.2771215 -3.2564272 -3.2564272 -1.5114394 -1.5114394 -1.5109841 -1.5109841 -1.5074731 -1.5074731 -1.5048560 -1.5048560 -1.5042098 -1.5042098 -1.5019104 -1.5019104 -1.5015954 -1.5015954 -1.4996288 -1.4996288 -1.4986730 -1.4986730 -1.4966187 -1.4966187 -0.1021226 -0.1021226 0.0400028 0.0400028 0.2358701 0.2358701 0.3593207 0.3593207 0.4050542 0.4050542 0.4511030 0.4511030 0.4623423 0.4623423 0.4944535 0.4944535 0.5540111 0.5540111 0.6443779 0.6443779 0.6644523 0.6644523 0.7609218 0.7609218 0.8969251 0.8969251 0.9680026 0.9680026 1.0435652 1.0435652 1.1226856 1.1226856 1.1997108 1.1997108 1.4009031 1.4009031 1.4665188 1.4665188 1.6012295 1.6012295 1.6353612 1.6353612 1.6966237 1.6966237 1.8252867 1.8252867 1.8815856 1.8815856 1.9340211 1.9340211 1.9804650 1.9804650 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40859 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142048 -6.5142048 -6.5141950 -6.5141950 -6.5119843 -6.5119843 -6.5116574 -6.5116574 -6.5045617 -6.5045617 -6.5044939 -6.5044939 -5.7618577 -5.7618577 -3.3048212 -3.3048212 -3.2771217 -3.2771217 -3.2564272 -3.2564272 -1.5114368 -1.5114368 -1.5109875 -1.5109875 -1.5074711 -1.5074711 -1.5048533 -1.5048533 -1.5042074 -1.5042074 -1.5019153 -1.5019153 -1.5015994 -1.5015994 -1.4996332 -1.4996332 -1.4986737 -1.4986737 -1.4966189 -1.4966189 -0.1024688 -0.1024688 0.0400024 0.0400024 0.2361474 0.2361474 0.3591156 0.3591156 0.4052082 0.4052082 0.4512298 0.4512298 0.4623556 0.4623556 0.4944554 0.4944554 0.5539916 0.5539916 0.6443735 0.6443735 0.6645114 0.6645114 0.7611815 0.7611815 0.8966560 0.8966560 0.9681497 0.9681497 1.0434189 1.0434189 1.1231282 1.1231282 1.2002939 1.2002939 1.4007509 1.4007509 1.4662073 1.4662073 1.6017157 1.6017157 1.6352175 1.6352175 1.6968332 1.6968332 1.8254405 1.8254405 1.8812021 1.8812021 1.9337749 1.9337749 1.9802877 1.9802877 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40804 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142046 -6.5142046 -6.5141949 -6.5141949 -6.5119843 -6.5119843 -6.5116574 -6.5116574 -6.5045617 -6.5045617 -6.5044939 -6.5044939 -5.7618578 -5.7618578 -3.3048201 -3.3048201 -3.2771218 -3.2771218 -3.2564273 -3.2564273 -1.5114343 -1.5114343 -1.5109908 -1.5109908 -1.5074691 -1.5074691 -1.5048507 -1.5048507 -1.5042050 -1.5042050 -1.5019203 -1.5019203 -1.5016032 -1.5016032 -1.4996376 -1.4996376 -1.4986744 -1.4986744 -1.4966192 -1.4966192 -0.1028155 -0.1028155 0.0400006 0.0400006 0.2364266 0.2364266 0.3589093 0.3589093 0.4053634 0.4053634 0.4513552 0.4513552 0.4623703 0.4623703 0.4944575 0.4944575 0.5539725 0.5539725 0.6443689 0.6443689 0.6645713 0.6645713 0.7614421 0.7614421 0.8963866 0.8963866 0.9682962 0.9682962 1.0432761 1.0432761 1.1235723 1.1235723 1.2008773 1.2008773 1.4005991 1.4005991 1.4658963 1.4658963 1.6022019 1.6022019 1.6350714 1.6350714 1.6970462 1.6970462 1.8255934 1.8255934 1.8808169 1.8808169 1.9335287 1.9335287 1.9801103 1.9801103 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40749 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142045 -6.5142045 -6.5141947 -6.5141947 -6.5119843 -6.5119843 -6.5116574 -6.5116574 -6.5045617 -6.5045617 -6.5044940 -6.5044940 -5.7618578 -5.7618578 -3.3048189 -3.3048189 -3.2771219 -3.2771219 -3.2564274 -3.2564274 -1.5114317 -1.5114317 -1.5109942 -1.5109942 -1.5074671 -1.5074671 -1.5048480 -1.5048480 -1.5042025 -1.5042025 -1.5019254 -1.5019254 -1.5016070 -1.5016070 -1.4996420 -1.4996420 -1.4986751 -1.4986751 -1.4966194 -1.4966194 -0.1031626 -0.1031626 0.0399972 0.0399972 0.2367078 0.2367078 0.3587018 0.3587018 0.4055198 0.4055198 0.4514791 0.4514791 0.4623863 0.4623863 0.4944596 0.4944596 0.5539538 0.5539538 0.6443643 0.6443643 0.6646320 0.6646320 0.7617034 0.7617034 0.8961168 0.8961168 0.9684420 0.9684420 1.0431369 1.0431369 1.1240179 1.1240179 1.2014610 1.2014610 1.4004476 1.4004476 1.4655859 1.4655859 1.6026881 1.6026881 1.6349227 1.6349227 1.6972625 1.6972625 1.8257453 1.8257453 1.8804302 1.8804302 1.9332826 1.9332826 1.9799328 1.9799328 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40694 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142044 -6.5142044 -6.5141946 -6.5141946 -6.5119843 -6.5119843 -6.5116574 -6.5116574 -6.5045617 -6.5045617 -6.5044940 -6.5044940 -5.7618579 -5.7618579 -3.3048178 -3.3048178 -3.2771220 -3.2771220 -3.2564275 -3.2564275 -1.5114291 -1.5114291 -1.5109976 -1.5109976 -1.5074651 -1.5074651 -1.5048453 -1.5048453 -1.5042001 -1.5042001 -1.5019307 -1.5019307 -1.5016107 -1.5016107 -1.4996464 -1.4996464 -1.4986757 -1.4986757 -1.4966197 -1.4966197 -0.1035102 -0.1035102 0.0399923 0.0399923 0.2369910 0.2369910 0.3584931 0.3584931 0.4056774 0.4056774 0.4516014 0.4516014 0.4624037 0.4624037 0.4944618 0.4944618 0.5539354 0.5539354 0.6443596 0.6443596 0.6646934 0.6646934 0.7619655 0.7619655 0.8958467 0.8958467 0.9685871 0.9685871 1.0430014 1.0430014 1.1244648 1.1244648 1.2020448 1.2020448 1.4002966 1.4002966 1.4652759 1.4652759 1.6031742 1.6031742 1.6347717 1.6347717 1.6974823 1.6974823 1.8258962 1.8258962 1.8800419 1.8800419 1.9330365 1.9330365 1.9797551 1.9797551 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40639 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142043 -6.5142043 -6.5141944 -6.5141944 -6.5119843 -6.5119843 -6.5116574 -6.5116574 -6.5045617 -6.5045617 -6.5044941 -6.5044941 -5.7618580 -5.7618580 -3.3048166 -3.3048166 -3.2771221 -3.2771221 -3.2564276 -3.2564276 -1.5114264 -1.5114264 -1.5110010 -1.5110010 -1.5074631 -1.5074631 -1.5048426 -1.5048426 -1.5041976 -1.5041976 -1.5019360 -1.5019360 -1.5016143 -1.5016143 -1.4996509 -1.4996509 -1.4986764 -1.4986764 -1.4966199 -1.4966199 -0.1038583 -0.1038583 0.0399859 0.0399859 0.2372761 0.2372761 0.3582832 0.3582832 0.4058360 0.4058360 0.4517221 0.4517221 0.4624227 0.4624227 0.4944640 0.4944640 0.5539173 0.5539173 0.6443549 0.6443549 0.6647556 0.6647556 0.7622284 0.7622284 0.8955762 0.8955762 0.9687315 0.9687315 1.0428696 1.0428696 1.1249132 1.1249132 1.2026289 1.2026289 1.4001459 1.4001459 1.4649664 1.4649664 1.6036603 1.6036603 1.6346183 1.6346183 1.6977053 1.6977053 1.8260461 1.8260461 1.8796521 1.8796521 1.9327905 1.9327905 1.9795772 1.9795772 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40584 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142042 -6.5142042 -6.5141943 -6.5141943 -6.5119844 -6.5119844 -6.5116574 -6.5116574 -6.5045617 -6.5045617 -6.5044941 -6.5044941 -5.7618580 -5.7618580 -3.3048154 -3.3048154 -3.2771222 -3.2771222 -3.2564277 -3.2564277 -1.5114238 -1.5114238 -1.5110045 -1.5110045 -1.5074610 -1.5074610 -1.5048398 -1.5048398 -1.5041951 -1.5041951 -1.5019415 -1.5019415 -1.5016178 -1.5016178 -1.4996554 -1.4996554 -1.4986771 -1.4986771 -1.4966202 -1.4966202 -0.1042068 -0.1042068 0.0399780 0.0399780 0.2375632 0.2375632 0.3580722 0.3580722 0.4059956 0.4059956 0.4518410 0.4518410 0.4624432 0.4624432 0.4944664 0.4944664 0.5538997 0.5538997 0.6443501 0.6443501 0.6648187 0.6648187 0.7624920 0.7624920 0.8953055 0.8953055 0.9688750 0.9688750 1.0427414 1.0427414 1.1253630 1.1253630 1.2032131 1.2032131 1.3999956 1.3999956 1.4646575 1.4646575 1.6041462 1.6041462 1.6344626 1.6344626 1.6979316 1.6979316 1.8261951 1.8261951 1.8792606 1.8792606 1.9325447 1.9325447 1.9793992 1.9793992 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40529 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142041 -6.5142041 -6.5141941 -6.5141941 -6.5119844 -6.5119844 -6.5116575 -6.5116575 -6.5045617 -6.5045617 -6.5044942 -6.5044942 -5.7618581 -5.7618581 -3.3048142 -3.3048142 -3.2771223 -3.2771223 -3.2564278 -3.2564278 -1.5114212 -1.5114212 -1.5110079 -1.5110079 -1.5074590 -1.5074590 -1.5048371 -1.5048371 -1.5041926 -1.5041926 -1.5019471 -1.5019471 -1.5016213 -1.5016213 -1.4996599 -1.4996599 -1.4986778 -1.4986778 -1.4966204 -1.4966204 -0.1045558 -0.1045558 0.0399686 0.0399686 0.2378522 0.2378522 0.3578602 0.3578602 0.4061563 0.4061563 0.4519581 0.4519581 0.4624654 0.4624654 0.4944689 0.4944689 0.5538824 0.5538824 0.6443452 0.6443452 0.6648825 0.6648825 0.7627564 0.7627564 0.8950344 0.8950344 0.9690178 0.9690178 1.0426171 1.0426171 1.1258141 1.1258141 1.2037976 1.2037976 1.3998458 1.3998458 1.4643490 1.4643490 1.6046321 1.6046321 1.6343047 1.6343047 1.6981612 1.6981612 1.8263430 1.8263430 1.8788674 1.8788674 1.9322989 1.9322989 1.9792209 1.9792209 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40474 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142039 -6.5142039 -6.5141940 -6.5141940 -6.5119844 -6.5119844 -6.5116575 -6.5116575 -6.5045617 -6.5045617 -6.5044942 -6.5044942 -5.7618582 -5.7618582 -3.3048131 -3.3048131 -3.2771224 -3.2771224 -3.2564279 -3.2564279 -1.5114185 -1.5114185 -1.5110114 -1.5110114 -1.5074569 -1.5074569 -1.5048343 -1.5048343 -1.5041901 -1.5041901 -1.5019528 -1.5019528 -1.5016247 -1.5016247 -1.4996644 -1.4996644 -1.4986785 -1.4986785 -1.4966206 -1.4966206 -0.1049051 -0.1049051 0.0399577 0.0399577 0.2381432 0.2381432 0.3576471 0.3576471 0.4063179 0.4063179 0.4520733 0.4520733 0.4624894 0.4624894 0.4944715 0.4944715 0.5538655 0.5538655 0.6443403 0.6443403 0.6649471 0.6649471 0.7630215 0.7630215 0.8947631 0.8947631 0.9691598 0.9691598 1.0424966 1.0424966 1.1262666 1.1262666 1.2043823 1.2043823 1.3996965 1.3996965 1.4640410 1.4640410 1.6051178 1.6051178 1.6341444 1.6341444 1.6983941 1.6983941 1.8264898 1.8264898 1.8784727 1.8784727 1.9320532 1.9320532 1.9790425 1.9790425 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40419 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142038 -6.5142038 -6.5141938 -6.5141938 -6.5119844 -6.5119844 -6.5116575 -6.5116575 -6.5045617 -6.5045617 -6.5044943 -6.5044943 -5.7618582 -5.7618582 -3.3048119 -3.3048119 -3.2771225 -3.2771225 -3.2564280 -3.2564280 -1.5114158 -1.5114158 -1.5110149 -1.5110149 -1.5074548 -1.5074548 -1.5048316 -1.5048316 -1.5041876 -1.5041876 -1.5019587 -1.5019587 -1.5016281 -1.5016281 -1.4996689 -1.4996689 -1.4986791 -1.4986791 -1.4966209 -1.4966209 -0.1052549 -0.1052549 0.0399452 0.0399452 0.2384360 0.2384360 0.3574330 0.3574330 0.4064805 0.4064805 0.4521865 0.4521865 0.4625152 0.4625152 0.4944742 0.4944742 0.5538489 0.5538489 0.6443354 0.6443354 0.6650125 0.6650125 0.7632873 0.7632873 0.8944914 0.8944914 0.9693009 0.9693009 1.0423799 1.0423799 1.1267204 1.1267204 1.2049672 1.2049672 1.3995476 1.3995476 1.4637335 1.4637335 1.6056033 1.6056033 1.6339820 1.6339820 1.6986301 1.6986301 1.8266356 1.8266356 1.8780763 1.8780763 1.9318077 1.9318077 1.9788637 1.9788637 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)) : 0.150 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= 0.00000 0.50000 0.40363 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142037 -6.5142037 -6.5141937 -6.5141937 -6.5119844 -6.5119844 -6.5116575 -6.5116575 -6.5045617 -6.5045617 -6.5044943 -6.5044943 -5.7618583 -5.7618583 -3.3048107 -3.3048107 -3.2771226 -3.2771226 -3.2564281 -3.2564281 -1.5114131 -1.5114131 -1.5110184 -1.5110184 -1.5074527 -1.5074527 -1.5048288 -1.5048288 -1.5041850 -1.5041850 -1.5019646 -1.5019646 -1.5016313 -1.5016313 -1.4996735 -1.4996735 -1.4986798 -1.4986798 -1.4966211 -1.4966211 -0.1056051 -0.1056051 0.0399313 0.0399313 0.2387308 0.2387308 0.3572179 0.3572179 0.4066440 0.4066440 0.4522977 0.4522977 0.4625428 0.4625428 0.4944771 0.4944771 0.5538328 0.5538328 0.6443303 0.6443303 0.6650788 0.6650788 0.7635538 0.7635538 0.8942196 0.8942196 0.9694411 0.9694411 1.0422671 1.0422671 1.1271754 1.1271754 1.2055522 1.2055522 1.3993992 1.3993992 1.4634265 1.4634265 1.6060887 1.6060887 1.6338175 1.6338175 1.6988693 1.6988693 1.8267803 1.8267803 1.8776782 1.8776782 1.9315623 1.9315623 1.9786847 1.9786847 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 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= 0.00000 0.50000 0.40308 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5142036 -6.5141935 -6.5141935 -6.5119845 -6.5119845 -6.5116575 -6.5116575 -6.5045617 -6.5045617 -6.5044944 -6.5044944 -5.7618584 -5.7618584 -3.3048095 -3.3048095 -3.2771228 -3.2771228 -3.2564282 -3.2564282 -1.5114104 -1.5114104 -1.5110220 -1.5110220 -1.5074506 -1.5074506 -1.5048260 -1.5048260 -1.5041825 -1.5041825 -1.5019707 -1.5019707 -1.5016345 -1.5016345 -1.4996781 -1.4996781 -1.4986805 -1.4986805 -1.4966214 -1.4966214 -0.1059556 -0.1059556 0.0399158 0.0399158 0.2390275 0.2390275 0.3570018 0.3570018 0.4068083 0.4068083 0.4524067 0.4524067 0.4625725 0.4625725 0.4944801 0.4944801 0.5538170 0.5538170 0.6443253 0.6443253 0.6651459 0.6651459 0.7638210 0.7638210 0.8939474 0.8939474 0.9695803 0.9695803 1.0421582 1.0421582 1.1276318 1.1276318 1.2061374 1.2061374 1.3992513 1.3992513 1.4631200 1.4631200 1.6065739 1.6065739 1.6336508 1.6336508 1.6991116 1.6991116 1.8269238 1.8269238 1.8772784 1.8772784 1.9313170 1.9313170 1.9785054 1.9785054 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 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40253 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142035 -6.5142035 -6.5141933 -6.5141933 -6.5119845 -6.5119845 -6.5116575 -6.5116575 -6.5045617 -6.5045617 -6.5044944 -6.5044944 -5.7618584 -5.7618584 -3.3048082 -3.3048082 -3.2771229 -3.2771229 -3.2564283 -3.2564283 -1.5114077 -1.5114077 -1.5110255 -1.5110255 -1.5074484 -1.5074484 -1.5048231 -1.5048231 -1.5041799 -1.5041799 -1.5019769 -1.5019769 -1.5016376 -1.5016376 -1.4996827 -1.4996827 -1.4986812 -1.4986812 -1.4966216 -1.4966216 -0.1063066 -0.1063066 0.0398989 0.0398989 0.2393261 0.2393261 0.3567849 0.3567849 0.4069735 0.4069735 0.4525135 0.4525135 0.4626042 0.4626042 0.4944832 0.4944832 0.5538016 0.5538016 0.6443201 0.6443201 0.6652138 0.6652138 0.7640889 0.7640889 0.8936750 0.8936750 0.9697187 0.9697187 1.0420533 1.0420533 1.1280894 1.1280894 1.2067228 1.2067228 1.3991039 1.3991039 1.4628140 1.4628140 1.6070589 1.6070589 1.6334821 1.6334821 1.6993571 1.6993571 1.8270663 1.8270663 1.8768770 1.8768770 1.9310719 1.9310719 1.9783257 1.9783257 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 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)) : 0.150 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= 0.00000 0.50000 0.40198 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142033 -6.5142033 -6.5141932 -6.5141932 -6.5119845 -6.5119845 -6.5116576 -6.5116576 -6.5045617 -6.5045617 -6.5044945 -6.5044945 -5.7618585 -5.7618585 -3.3048070 -3.3048070 -3.2771230 -3.2771230 -3.2564284 -3.2564284 -1.5114050 -1.5114050 -1.5110291 -1.5110291 -1.5074463 -1.5074463 -1.5048203 -1.5048203 -1.5041773 -1.5041773 -1.5019832 -1.5019832 -1.5016407 -1.5016407 -1.4996873 -1.4996873 -1.4986819 -1.4986819 -1.4966219 -1.4966219 -0.1066579 -0.1066579 0.0398804 0.0398804 0.2396266 0.2396266 0.3565670 0.3565670 0.4071395 0.4071395 0.4526179 0.4526179 0.4626380 0.4626380 0.4944865 0.4944865 0.5537866 0.5537866 0.6443149 0.6443149 0.6652826 0.6652826 0.7643574 0.7643574 0.8934024 0.8934024 0.9698560 0.9698560 1.0419525 1.0419525 1.1285482 1.1285482 1.2073083 1.2073083 1.3989571 1.3989571 1.4625085 1.4625085 1.6075435 1.6075435 1.6333115 1.6333115 1.6996056 1.6996056 1.8272076 1.8272076 1.8764739 1.8764739 1.9308269 1.9308269 1.9781456 1.9781456 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40143 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142032 -6.5142032 -6.5141930 -6.5141930 -6.5119845 -6.5119845 -6.5116576 -6.5116576 -6.5045617 -6.5045617 -6.5044945 -6.5044945 -5.7618586 -5.7618586 -3.3048058 -3.3048058 -3.2771231 -3.2771231 -3.2564285 -3.2564285 -1.5114022 -1.5114022 -1.5110327 -1.5110327 -1.5074441 -1.5074441 -1.5048175 -1.5048175 -1.5041747 -1.5041747 -1.5019896 -1.5019896 -1.5016436 -1.5016436 -1.4996919 -1.4996919 -1.4986825 -1.4986825 -1.4966221 -1.4966221 -0.1070095 -0.1070095 0.0398604 0.0398604 0.2399289 0.2399289 0.3563483 0.3563483 0.4073062 0.4073062 0.4527199 0.4527199 0.4626741 0.4626741 0.4944899 0.4944899 0.5537719 0.5537719 0.6443096 0.6443096 0.6653522 0.6653522 0.7646266 0.7646266 0.8931296 0.8931296 0.9699923 0.9699923 1.0418557 1.0418557 1.1290083 1.1290083 1.2078940 1.2078940 1.3988109 1.3988109 1.4622035 1.4622035 1.6080279 1.6080279 1.6331389 1.6331389 1.6998572 1.6998572 1.8273477 1.8273477 1.8760690 1.8760690 1.9305821 1.9305821 1.9779651 1.9779651 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 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40088 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142031 -6.5142031 -6.5141928 -6.5141928 -6.5119845 -6.5119845 -6.5116576 -6.5116576 -6.5045617 -6.5045617 -6.5044946 -6.5044946 -5.7618586 -5.7618586 -3.3048046 -3.3048046 -3.2771232 -3.2771232 -3.2564286 -3.2564286 -1.5113994 -1.5113994 -1.5110363 -1.5110363 -1.5074419 -1.5074419 -1.5048146 -1.5048146 -1.5041721 -1.5041721 -1.5019961 -1.5019961 -1.5016466 -1.5016466 -1.4996966 -1.4996966 -1.4986832 -1.4986832 -1.4966223 -1.4966223 -0.1073615 -0.1073615 0.0398389 0.0398389 0.2402331 0.2402331 0.3561288 0.3561288 0.4074736 0.4074736 0.4528194 0.4528194 0.4627125 0.4627125 0.4944935 0.4944935 0.5537577 0.5537577 0.6443043 0.6443043 0.6654227 0.6654227 0.7648964 0.7648964 0.8928565 0.8928565 0.9701275 0.9701275 1.0417630 1.0417630 1.1294696 1.1294696 1.2084799 1.2084799 1.3986653 1.3986653 1.4618989 1.4618989 1.6085120 1.6085120 1.6329644 1.6329644 1.7001117 1.7001117 1.8274866 1.8274866 1.8756624 1.8756624 1.9303375 1.9303375 1.9777840 1.9777840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.40033 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142030 -6.5142030 -6.5141927 -6.5141927 -6.5119845 -6.5119845 -6.5116576 -6.5116576 -6.5045617 -6.5045617 -6.5044946 -6.5044946 -5.7618587 -5.7618587 -3.3048033 -3.3048033 -3.2771233 -3.2771233 -3.2564288 -3.2564288 -1.5113967 -1.5113967 -1.5110400 -1.5110400 -1.5074397 -1.5074397 -1.5048117 -1.5048117 -1.5041695 -1.5041695 -1.5020027 -1.5020027 -1.5016494 -1.5016494 -1.4997013 -1.4997013 -1.4986839 -1.4986839 -1.4966226 -1.4966226 -0.1077139 -0.1077139 0.0398159 0.0398159 0.2405391 0.2405391 0.3559085 0.3559085 0.4076417 0.4076417 0.4529164 0.4529164 0.4627533 0.4627533 0.4944972 0.4944972 0.5537439 0.5537439 0.6442989 0.6442989 0.6654941 0.6654941 0.7651668 0.7651668 0.8925833 0.8925833 0.9702617 0.9702617 1.0416744 1.0416744 1.1299320 1.1299320 1.2090659 1.2090659 1.3985202 1.3985202 1.4615949 1.4615949 1.6089957 1.6089957 1.6327882 1.6327882 1.7003692 1.7003692 1.8276243 1.8276243 1.8752540 1.8752540 1.9300930 1.9300930 1.9776025 1.9776025 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39978 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142028 -6.5142028 -6.5141925 -6.5141925 -6.5119846 -6.5119846 -6.5116576 -6.5116576 -6.5045617 -6.5045617 -6.5044946 -6.5044946 -5.7618588 -5.7618588 -3.3048021 -3.3048021 -3.2771235 -3.2771235 -3.2564289 -3.2564289 -1.5113939 -1.5113939 -1.5110436 -1.5110436 -1.5074375 -1.5074375 -1.5048088 -1.5048088 -1.5041668 -1.5041668 -1.5020094 -1.5020094 -1.5016522 -1.5016522 -1.4997060 -1.4997060 -1.4986846 -1.4986846 -1.4966228 -1.4966228 -0.1080665 -0.1080665 0.0397914 0.0397914 0.2408470 0.2408470 0.3556875 0.3556875 0.4078105 0.4078105 0.4530106 0.4530106 0.4627965 0.4627965 0.4945012 0.4945012 0.5537304 0.5537304 0.6442934 0.6442934 0.6655663 0.6655663 0.7654378 0.7654378 0.8923099 0.8923099 0.9703948 0.9703948 1.0415901 1.0415901 1.1303955 1.1303955 1.2096520 1.2096520 1.3983758 1.3983758 1.4612914 1.4612914 1.6094789 1.6094789 1.6326102 1.6326102 1.7006297 1.7006297 1.8277608 1.8277608 1.8748439 1.8748439 1.9298488 1.9298488 1.9774203 1.9774203 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39923 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142027 -6.5142027 -6.5141924 -6.5141924 -6.5119846 -6.5119846 -6.5116576 -6.5116576 -6.5045617 -6.5045617 -6.5044947 -6.5044947 -5.7618589 -5.7618589 -3.3048008 -3.3048008 -3.2771236 -3.2771236 -3.2564290 -3.2564290 -1.5113911 -1.5113911 -1.5110473 -1.5110473 -1.5074353 -1.5074353 -1.5048059 -1.5048059 -1.5041641 -1.5041641 -1.5020163 -1.5020163 -1.5016549 -1.5016549 -1.4997107 -1.4997107 -1.4986853 -1.4986853 -1.4966231 -1.4966231 -0.1084195 -0.1084195 0.0397653 0.0397653 0.2411567 0.2411567 0.3554657 0.3554657 0.4079799 0.4079799 0.4531021 0.4531021 0.4628423 0.4628423 0.4945053 0.4945053 0.5537173 0.5537173 0.6442879 0.6442879 0.6656394 0.6656394 0.7657094 0.7657094 0.8920363 0.8920363 0.9705268 0.9705268 1.0415099 1.0415099 1.1308602 1.1308602 1.2102382 1.2102382 1.3982320 1.3982320 1.4609883 1.4609883 1.6099618 1.6099618 1.6324305 1.6324305 1.7008930 1.7008930 1.8278961 1.8278961 1.8744320 1.8744320 1.9296048 1.9296048 1.9772374 1.9772374 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39868 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142026 -6.5142026 -6.5141922 -6.5141922 -6.5119846 -6.5119846 -6.5116577 -6.5116577 -6.5045617 -6.5045617 -6.5044947 -6.5044947 -5.7618589 -5.7618589 -3.3047996 -3.3047996 -3.2771237 -3.2771237 -3.2564291 -3.2564291 -1.5113882 -1.5113882 -1.5110510 -1.5110510 -1.5074331 -1.5074331 -1.5048030 -1.5048030 -1.5041615 -1.5041615 -1.5020232 -1.5020232 -1.5016575 -1.5016575 -1.4997155 -1.4997155 -1.4986860 -1.4986860 -1.4966233 -1.4966233 -0.1087728 -0.1087728 0.0397378 0.0397378 0.2414682 0.2414682 0.3552432 0.3552432 0.4081499 0.4081499 0.4531908 0.4531908 0.4628907 0.4628907 0.4945096 0.4945096 0.5537047 0.5537047 0.6442823 0.6442823 0.6657135 0.6657135 0.7659816 0.7659816 0.8917625 0.8917625 0.9706576 0.9706576 1.0414340 1.0414340 1.1313260 1.1313260 1.2108246 1.2108246 1.3980889 1.3980889 1.4606857 1.4606857 1.6104441 1.6104441 1.6322493 1.6322493 1.7011593 1.7011593 1.8280300 1.8280300 1.8740184 1.8740184 1.9293609 1.9293609 1.9770539 1.9770539 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39813 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142025 -6.5142025 -6.5141920 -6.5141920 -6.5119846 -6.5119846 -6.5116577 -6.5116577 -6.5045617 -6.5045617 -6.5044948 -6.5044948 -5.7618590 -5.7618590 -3.3047983 -3.3047983 -3.2771238 -3.2771238 -3.2564292 -3.2564292 -1.5113854 -1.5113854 -1.5110547 -1.5110547 -1.5074308 -1.5074308 -1.5048001 -1.5048001 -1.5041588 -1.5041588 -1.5020303 -1.5020303 -1.5016601 -1.5016601 -1.4997202 -1.4997202 -1.4986866 -1.4986866 -1.4966236 -1.4966236 -0.1091264 -0.1091264 0.0397087 0.0397087 0.2417815 0.2417815 0.3550200 0.3550200 0.4083205 0.4083205 0.4532766 0.4532766 0.4629418 0.4629418 0.4945141 0.4945141 0.5536924 0.5536924 0.6442766 0.6442766 0.6657884 0.6657884 0.7662543 0.7662543 0.8914885 0.8914885 0.9707872 0.9707872 1.0413623 1.0413623 1.1317929 1.1317929 1.2114111 1.2114111 1.3979465 1.3979465 1.4603837 1.4603837 1.6109258 1.6109258 1.6320665 1.6320665 1.7014283 1.7014283 1.8281627 1.8281627 1.8736029 1.8736029 1.9291173 1.9291173 1.9768695 1.9768695 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39758 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142023 -6.5142023 -6.5141919 -6.5141919 -6.5119846 -6.5119846 -6.5116577 -6.5116577 -6.5045617 -6.5045617 -6.5044948 -6.5044948 -5.7618591 -5.7618591 -3.3047971 -3.3047971 -3.2771239 -3.2771239 -3.2564293 -3.2564293 -1.5113826 -1.5113826 -1.5110585 -1.5110585 -1.5074286 -1.5074286 -1.5047971 -1.5047971 -1.5041561 -1.5041561 -1.5020374 -1.5020374 -1.5016627 -1.5016627 -1.4997250 -1.4997250 -1.4986873 -1.4986873 -1.4966238 -1.4966238 -0.1094803 -0.1094803 0.0396782 0.0396782 0.2420966 0.2420966 0.3547963 0.3547963 0.4084916 0.4084916 0.4533594 0.4533594 0.4629956 0.4629956 0.4945189 0.4945189 0.5536805 0.5536805 0.6442709 0.6442709 0.6658643 0.6658643 0.7665276 0.7665276 0.8912144 0.8912144 0.9709156 0.9709156 1.0412950 1.0412950 1.1322609 1.1322609 1.2119976 1.2119976 1.3978047 1.3978047 1.4600821 1.4600821 1.6114069 1.6114069 1.6318823 1.6318823 1.7017002 1.7017002 1.8282940 1.8282940 1.8731855 1.8731855 1.9288739 1.9288739 1.9766842 1.9766842 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39703 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142022 -6.5142022 -6.5141917 -6.5141917 -6.5119847 -6.5119847 -6.5116577 -6.5116577 -6.5045617 -6.5045617 -6.5044949 -6.5044949 -5.7618591 -5.7618591 -3.3047958 -3.3047958 -3.2771240 -3.2771240 -3.2564294 -3.2564294 -1.5113797 -1.5113797 -1.5110622 -1.5110622 -1.5074263 -1.5074263 -1.5047942 -1.5047942 -1.5041533 -1.5041533 -1.5020447 -1.5020447 -1.5016651 -1.5016651 -1.4997298 -1.4997298 -1.4986880 -1.4986880 -1.4966240 -1.4966240 -0.1098345 -0.1098345 0.0396461 0.0396461 0.2424134 0.2424134 0.3545719 0.3545719 0.4086632 0.4086632 0.4534391 0.4534391 0.4630523 0.4630523 0.4945238 0.4945238 0.5536691 0.5536691 0.6442652 0.6442652 0.6659411 0.6659411 0.7668014 0.7668014 0.8909402 0.8909402 0.9710427 0.9710427 1.0412321 1.0412321 1.1327299 1.1327299 1.2125843 1.2125843 1.3976637 1.3976637 1.4597810 1.4597810 1.6118873 1.6118873 1.6316968 1.6316968 1.7019748 1.7019748 1.8284240 1.8284240 1.8727664 1.8727664 1.9286308 1.9286308 1.9764980 1.9764980 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39648 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142021 -6.5142021 -6.5141915 -6.5141915 -6.5119847 -6.5119847 -6.5116577 -6.5116577 -6.5045617 -6.5045617 -6.5044949 -6.5044949 -5.7618592 -5.7618592 -3.3047945 -3.3047945 -3.2771242 -3.2771242 -3.2564295 -3.2564295 -1.5113769 -1.5113769 -1.5110660 -1.5110660 -1.5074240 -1.5074240 -1.5047912 -1.5047912 -1.5041506 -1.5041506 -1.5020520 -1.5020520 -1.5016676 -1.5016676 -1.4997346 -1.4997346 -1.4986887 -1.4986887 -1.4966243 -1.4966243 -0.1101889 -0.1101889 0.0396126 0.0396126 0.2427320 0.2427320 0.3543469 0.3543469 0.4088352 0.4088352 0.4535157 0.4535157 0.4631118 0.4631118 0.4945290 0.4945290 0.5536580 0.5536580 0.6442593 0.6442593 0.6660188 0.6660188 0.7670757 0.7670757 0.8906659 0.8906659 0.9711686 0.9711686 1.0411735 1.0411735 1.1332000 1.1332000 1.2131711 1.2131711 1.3975235 1.3975235 1.4594803 1.4594803 1.6123669 1.6123669 1.6315102 1.6315102 1.7022521 1.7022521 1.8285527 1.8285527 1.8723454 1.8723454 1.9283879 1.9283879 1.9763108 1.9763108 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39593 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5142019 -6.5141913 -6.5141913 -6.5119847 -6.5119847 -6.5116577 -6.5116577 -6.5045617 -6.5045617 -6.5044950 -6.5044950 -5.7618593 -5.7618593 -3.3047932 -3.3047932 -3.2771243 -3.2771243 -3.2564296 -3.2564296 -1.5113740 -1.5113740 -1.5110698 -1.5110698 -1.5074217 -1.5074217 -1.5047882 -1.5047882 -1.5041479 -1.5041479 -1.5020595 -1.5020595 -1.5016699 -1.5016699 -1.4997395 -1.4997395 -1.4986894 -1.4986894 -1.4966245 -1.4966245 -0.1105436 -0.1105436 0.0395775 0.0395775 0.2430524 0.2430524 0.3541214 0.3541214 0.4090077 0.4090077 0.4535892 0.4535892 0.4631743 0.4631743 0.4945344 0.4945344 0.5536473 0.5536473 0.6442534 0.6442534 0.6660975 0.6660975 0.7673506 0.7673506 0.8903914 0.8903914 0.9712933 0.9712933 1.0411194 1.0411194 1.1336711 1.1336711 1.2137579 1.2137579 1.3973839 1.3973839 1.4591802 1.4591802 1.6128456 1.6128456 1.6313224 1.6313224 1.7025321 1.7025321 1.8286800 1.8286800 1.8719225 1.8719225 1.9281453 1.9281453 1.9761224 1.9761224 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= 0.00000 0.50000 0.39537 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142018 -6.5142018 -6.5141912 -6.5141912 -6.5119847 -6.5119847 -6.5116578 -6.5116578 -6.5045617 -6.5045617 -6.5044950 -6.5044950 -5.7618594 -5.7618594 -3.3047919 -3.3047919 -3.2771244 -3.2771244 -3.2564297 -3.2564297 -1.5113711 -1.5113711 -1.5110736 -1.5110736 -1.5074194 -1.5074194 -1.5047852 -1.5047852 -1.5041451 -1.5041451 -1.5020670 -1.5020670 -1.5016722 -1.5016722 -1.4997443 -1.4997443 -1.4986900 -1.4986900 -1.4966248 -1.4966248 -0.1108986 -0.1108986 0.0395410 0.0395410 0.2433745 0.2433745 0.3538954 0.3538954 0.4091807 0.4091807 0.4536594 0.4536594 0.4632397 0.4632397 0.4945400 0.4945400 0.5536371 0.5536371 0.6442474 0.6442474 0.6661771 0.6661771 0.7676259 0.7676259 0.8901168 0.8901168 0.9714166 0.9714166 1.0410697 1.0410697 1.1341431 1.1341431 1.2143449 1.2143449 1.3972452 1.3972452 1.4588806 1.4588806 1.6133233 1.6133233 1.6311336 1.6311336 1.7028148 1.7028148 1.8288058 1.8288058 1.8714977 1.8714977 1.9279029 1.9279029 1.9759328 1.9759328 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)) : 0.150 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= 0.00000 0.50000 0.39482 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5142017 -6.5141910 -6.5141910 -6.5119847 -6.5119847 -6.5116578 -6.5116578 -6.5045617 -6.5045617 -6.5044951 -6.5044951 -5.7618594 -5.7618594 -3.3047906 -3.3047906 -3.2771245 -3.2771245 -3.2564298 -3.2564298 -1.5113682 -1.5113682 -1.5110774 -1.5110774 -1.5074170 -1.5074170 -1.5047822 -1.5047822 -1.5041423 -1.5041423 -1.5020747 -1.5020747 -1.5016745 -1.5016745 -1.4997492 -1.4997492 -1.4986907 -1.4986907 -1.4966250 -1.4966250 -0.1112538 -0.1112538 0.0395029 0.0395029 0.2436983 0.2436983 0.3536689 0.3536689 0.4093540 0.4093540 0.4537263 0.4537263 0.4633082 0.4633082 0.4945459 0.4945459 0.5536272 0.5536272 0.6442414 0.6442414 0.6662577 0.6662577 0.7679017 0.7679017 0.8898421 0.8898421 0.9715386 0.9715386 1.0410246 1.0410246 1.1346162 1.1346162 1.2149318 1.2149318 1.3971073 1.3971073 1.4585814 1.4585814 1.6137998 1.6137998 1.6309441 1.6309441 1.7031001 1.7031001 1.8289303 1.8289303 1.8710711 1.8710711 1.9276608 1.9276608 1.9757418 1.9757418 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= 0.00000 0.50000 0.39427 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142016 -6.5142016 -6.5141908 -6.5141908 -6.5119847 -6.5119847 -6.5116578 -6.5116578 -6.5045617 -6.5045617 -6.5044951 -6.5044951 -5.7618595 -5.7618595 -3.3047893 -3.3047893 -3.2771246 -3.2771246 -3.2564299 -3.2564299 -1.5113653 -1.5113653 -1.5110813 -1.5110813 -1.5074147 -1.5074147 -1.5047791 -1.5047791 -1.5041395 -1.5041395 -1.5020824 -1.5020824 -1.5016767 -1.5016767 -1.4997541 -1.4997541 -1.4986914 -1.4986914 -1.4966253 -1.4966253 -0.1116093 -0.1116093 0.0394634 0.0394634 0.2440237 0.2440237 0.3534419 0.3534419 0.4095276 0.4095276 0.4537900 0.4537900 0.4633797 0.4633797 0.4945520 0.4945520 0.5536178 0.5536178 0.6442353 0.6442353 0.6663392 0.6663392 0.7681779 0.7681779 0.8895673 0.8895673 0.9716593 0.9716593 1.0409839 1.0409839 1.1350902 1.1350902 1.2155189 1.2155189 1.3969702 1.3969702 1.4582827 1.4582827 1.6142752 1.6142752 1.6307538 1.6307538 1.7033880 1.7033880 1.8290533 1.8290533 1.8706425 1.8706425 1.9274189 1.9274189 1.9755494 1.9755494 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39372 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142014 -6.5142014 -6.5141907 -6.5141907 -6.5119848 -6.5119848 -6.5116578 -6.5116578 -6.5045617 -6.5045617 -6.5044952 -6.5044952 -5.7618596 -5.7618596 -3.3047880 -3.3047880 -3.2771248 -3.2771248 -3.2564300 -3.2564300 -1.5113624 -1.5113624 -1.5110851 -1.5110851 -1.5074123 -1.5074123 -1.5047761 -1.5047761 -1.5041367 -1.5041367 -1.5020902 -1.5020902 -1.5016789 -1.5016789 -1.4997590 -1.4997590 -1.4986921 -1.4986921 -1.4966255 -1.4966255 -0.1119649 -0.1119649 0.0394224 0.0394224 0.2443509 0.2443509 0.3532145 0.3532145 0.4097016 0.4097016 0.4538502 0.4538502 0.4634542 0.4634542 0.4945585 0.4945585 0.5536087 0.5536087 0.6442292 0.6442292 0.6664217 0.6664217 0.7684546 0.7684546 0.8892925 0.8892925 0.9717785 0.9717785 1.0409478 1.0409478 1.1355651 1.1355651 1.2161060 1.2161060 1.3968339 1.3968339 1.4579845 1.4579845 1.6147491 1.6147491 1.6305632 1.6305632 1.7036785 1.7036785 1.8291748 1.8291748 1.8702120 1.8702120 1.9271774 1.9271774 1.9753553 1.9753553 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39317 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142013 -6.5142013 -6.5141905 -6.5141905 -6.5119848 -6.5119848 -6.5116578 -6.5116578 -6.5045617 -6.5045617 -6.5044952 -6.5044952 -5.7618596 -5.7618596 -3.3047867 -3.3047867 -3.2771249 -3.2771249 -3.2564301 -3.2564301 -1.5113594 -1.5113594 -1.5110890 -1.5110890 -1.5074099 -1.5074099 -1.5047730 -1.5047730 -1.5041339 -1.5041339 -1.5020981 -1.5020981 -1.5016810 -1.5016810 -1.4997640 -1.4997640 -1.4986928 -1.4986928 -1.4966257 -1.4966257 -0.1123209 -0.1123209 0.0393799 0.0393799 0.2446797 0.2446797 0.3529867 0.3529867 0.4098759 0.4098759 0.4539071 0.4539071 0.4635319 0.4635319 0.4945652 0.4945652 0.5536001 0.5536001 0.6442229 0.6442229 0.6665052 0.6665052 0.7687318 0.7687318 0.8890176 0.8890176 0.9718964 0.9718964 1.0409163 1.0409163 1.1360409 1.1360409 1.2166932 1.2166932 1.3966984 1.3966984 1.4576868 1.4576868 1.6152213 1.6152213 1.6303722 1.6303722 1.7039714 1.7039714 1.8292949 1.8292949 1.8697795 1.8697795 1.9269361 1.9269361 1.9751596 1.9751596 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39262 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5142012 -6.5141903 -6.5141903 -6.5119848 -6.5119848 -6.5116578 -6.5116578 -6.5045617 -6.5045617 -6.5044953 -6.5044953 -5.7618597 -5.7618597 -3.3047854 -3.3047854 -3.2771250 -3.2771250 -3.2564302 -3.2564302 -1.5113565 -1.5113565 -1.5110929 -1.5110929 -1.5074075 -1.5074075 -1.5047699 -1.5047699 -1.5041311 -1.5041311 -1.5021061 -1.5021061 -1.5016830 -1.5016830 -1.4997689 -1.4997689 -1.4986934 -1.4986934 -1.4966260 -1.4966260 -0.1126770 -0.1126770 0.0393359 0.0393359 0.2450102 0.2450102 0.3527585 0.3527585 0.4100504 0.4100504 0.4539605 0.4539605 0.4636128 0.4636128 0.4945721 0.4945721 0.5535919 0.5535919 0.6442166 0.6442166 0.6665898 0.6665898 0.7690093 0.7690093 0.8887426 0.8887426 0.9720129 0.9720129 1.0408894 1.0408894 1.1365177 1.1365177 1.2172804 1.2172804 1.3965639 1.3965639 1.4573896 1.4573896 1.6156918 1.6156918 1.6301813 1.6301813 1.7042669 1.7042669 1.8294134 1.8294134 1.8693451 1.8693451 1.9266952 1.9266952 1.9749620 1.9749620 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)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39207 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142010 -6.5142010 -6.5141901 -6.5141901 -6.5119848 -6.5119848 -6.5116579 -6.5116579 -6.5045617 -6.5045617 -6.5044953 -6.5044953 -5.7618598 -5.7618598 -3.3047841 -3.3047841 -3.2771251 -3.2771251 -3.2564304 -3.2564304 -1.5113535 -1.5113535 -1.5110968 -1.5110968 -1.5074051 -1.5074051 -1.5047668 -1.5047668 -1.5041282 -1.5041282 -1.5021142 -1.5021142 -1.5016851 -1.5016851 -1.4997739 -1.4997739 -1.4986941 -1.4986941 -1.4966262 -1.4966262 -0.1130333 -0.1130333 0.0392905 0.0392905 0.2453423 0.2453423 0.3525300 0.3525300 0.4102252 0.4102252 0.4540105 0.4540105 0.4636967 0.4636967 0.4945794 0.4945794 0.5535840 0.5535840 0.6442103 0.6442103 0.6666753 0.6666753 0.7692872 0.7692872 0.8884675 0.8884675 0.9721280 0.9721280 1.0408671 1.0408671 1.1369953 1.1369953 1.2178676 1.2178676 1.3964302 1.3964302 1.4570929 1.4570929 1.6161601 1.6161601 1.6299907 1.6299907 1.7045648 1.7045648 1.8295303 1.8295303 1.8689087 1.8689087 1.9264545 1.9264545 1.9747625 1.9747625 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 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39152 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142009 -6.5142009 -6.5141899 -6.5141899 -6.5119848 -6.5119848 -6.5116579 -6.5116579 -6.5045617 -6.5045617 -6.5044954 -6.5044954 -5.7618599 -5.7618599 -3.3047828 -3.3047828 -3.2771253 -3.2771253 -3.2564305 -3.2564305 -1.5113506 -1.5113506 -1.5111007 -1.5111007 -1.5074027 -1.5074027 -1.5047637 -1.5047637 -1.5041253 -1.5041253 -1.5021224 -1.5021224 -1.5016870 -1.5016870 -1.4997789 -1.4997789 -1.4986948 -1.4986948 -1.4966265 -1.4966265 -0.1133898 -0.1133898 0.0392436 0.0392436 0.2456760 0.2456760 0.3523012 0.3523012 0.4104002 0.4104002 0.4540571 0.4540571 0.4637838 0.4637838 0.4945870 0.4945870 0.5535766 0.5535766 0.6442039 0.6442039 0.6667618 0.6667618 0.7695655 0.7695655 0.8881924 0.8881924 0.9722416 0.9722416 1.0408494 1.0408494 1.1374739 1.1374739 1.2184548 1.2184548 1.3962975 1.3962975 1.4567966 1.4567966 1.6166260 1.6166260 1.6298007 1.6298007 1.7048651 1.7048651 1.8296457 1.8296457 1.8684704 1.8684704 1.9262142 1.9262142 1.9745608 1.9745608 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39097 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142008 -6.5142008 -6.5141898 -6.5141898 -6.5119849 -6.5119849 -6.5116579 -6.5116579 -6.5045617 -6.5045617 -6.5044954 -6.5044954 -5.7618599 -5.7618599 -3.3047814 -3.3047814 -3.2771254 -3.2771254 -3.2564306 -3.2564306 -1.5113476 -1.5113476 -1.5111046 -1.5111046 -1.5074003 -1.5074003 -1.5047606 -1.5047606 -1.5041225 -1.5041225 -1.5021306 -1.5021306 -1.5016890 -1.5016890 -1.4997839 -1.4997839 -1.4986955 -1.4986955 -1.4966267 -1.4966267 -0.1137465 -0.1137465 0.0391952 0.0391952 0.2460113 0.2460113 0.3520720 0.3520720 0.4105754 0.4105754 0.4541002 0.4541002 0.4638741 0.4638741 0.4945949 0.4945949 0.5535696 0.5535696 0.6441974 0.6441974 0.6668494 0.6668494 0.7698442 0.7698442 0.8879173 0.8879173 0.9723538 0.9723538 1.0408365 1.0408365 1.1379532 1.1379532 1.2190421 1.2190421 1.3961657 1.3961657 1.4565009 1.4565009 1.6170890 1.6170890 1.6296118 1.6296118 1.7051679 1.7051679 1.8297595 1.8297595 1.8680300 1.8680300 1.9259742 1.9259742 1.9743567 1.9743567 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.39042 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142006 -6.5142006 -6.5141896 -6.5141896 -6.5119849 -6.5119849 -6.5116579 -6.5116579 -6.5045617 -6.5045617 -6.5044955 -6.5044955 -5.7618600 -5.7618600 -3.3047801 -3.3047801 -3.2771255 -3.2771255 -3.2564307 -3.2564307 -1.5113447 -1.5113447 -1.5111086 -1.5111086 -1.5073978 -1.5073978 -1.5047575 -1.5047575 -1.5041196 -1.5041196 -1.5021390 -1.5021390 -1.5016909 -1.5016909 -1.4997889 -1.4997889 -1.4986962 -1.4986962 -1.4966269 -1.4966269 -0.1141034 -0.1141034 0.0391453 0.0391453 0.2463482 0.2463482 0.3518427 0.3518427 0.4107508 0.4107508 0.4541399 0.4541399 0.4639674 0.4639674 0.4946031 0.4946031 0.5535630 0.5535630 0.6441908 0.6441908 0.6669380 0.6669380 0.7701233 0.7701233 0.8876421 0.8876421 0.9724645 0.9724645 1.0408283 1.0408283 1.1384334 1.1384334 1.2196294 1.2196294 1.3960348 1.3960348 1.4562056 1.4562056 1.6175488 1.6175488 1.6294244 1.6294244 1.7054729 1.7054729 1.8298716 1.8298716 1.8675877 1.8675877 1.9257345 1.9257345 1.9741502 1.9741502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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= 0.00000 0.50000 0.38987 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5142005 -6.5141894 -6.5141894 -6.5119849 -6.5119849 -6.5116579 -6.5116579 -6.5045617 -6.5045617 -6.5044955 -6.5044955 -5.7618601 -5.7618601 -3.3047787 -3.3047787 -3.2771256 -3.2771256 -3.2564308 -3.2564308 -1.5113417 -1.5113417 -1.5111126 -1.5111126 -1.5073954 -1.5073954 -1.5047543 -1.5047543 -1.5041167 -1.5041167 -1.5021474 -1.5021474 -1.5016927 -1.5016927 -1.4997940 -1.4997940 -1.4986968 -1.4986968 -1.4966272 -1.4966272 -0.1144605 -0.1144605 0.0390940 0.0390940 0.2466866 0.2466866 0.3516131 0.3516131 0.4109264 0.4109264 0.4541761 0.4541761 0.4640639 0.4640639 0.4946116 0.4946116 0.5535568 0.5535568 0.6441842 0.6441842 0.6670276 0.6670276 0.7704027 0.7704027 0.8873670 0.8873670 0.9725738 0.9725738 1.0408248 1.0408248 1.1389144 1.1389144 1.2202166 1.2202166 1.3959049 1.3959049 1.4559108 1.4559108 1.6180047 1.6180047 1.6292391 1.6292391 1.7057803 1.7057803 1.8299821 1.8299821 1.8671433 1.8671433 1.9254952 1.9254952 1.9739410 1.9739410 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.38932 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142003 -6.5142003 -6.5141892 -6.5141892 -6.5119849 -6.5119849 -6.5116579 -6.5116579 -6.5045617 -6.5045617 -6.5044956 -6.5044956 -5.7618602 -5.7618602 -3.3047774 -3.3047774 -3.2771258 -3.2771258 -3.2564309 -3.2564309 -1.5113387 -1.5113387 -1.5111165 -1.5111165 -1.5073929 -1.5073929 -1.5047512 -1.5047512 -1.5041137 -1.5041137 -1.5021559 -1.5021559 -1.5016946 -1.5016946 -1.4997990 -1.4997990 -1.4986975 -1.4986975 -1.4966274 -1.4966274 -0.1148177 -0.1148177 0.0390413 0.0390413 0.2470266 0.2470266 0.3513832 0.3513832 0.4111020 0.4111020 0.4542089 0.4542089 0.4641635 0.4641635 0.4946205 0.4946205 0.5535510 0.5535510 0.6441776 0.6441776 0.6671183 0.6671183 0.7706824 0.7706824 0.8870918 0.8870918 0.9726815 0.9726815 1.0408260 1.0408260 1.1393962 1.1393962 1.2208039 1.2208039 1.3957761 1.3957761 1.4556165 1.4556165 1.6184560 1.6184560 1.6290567 1.6290567 1.7060900 1.7060900 1.8300909 1.8300909 1.8666969 1.8666969 1.9252562 1.9252562 1.9737289 1.9737289 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38877 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142002 -6.5142002 -6.5141890 -6.5141890 -6.5119849 -6.5119849 -6.5116580 -6.5116580 -6.5045617 -6.5045617 -6.5044956 -6.5044956 -5.7618602 -5.7618602 -3.3047760 -3.3047760 -3.2771259 -3.2771259 -3.2564310 -3.2564310 -1.5113357 -1.5113357 -1.5111205 -1.5111205 -1.5073904 -1.5073904 -1.5047480 -1.5047480 -1.5041108 -1.5041108 -1.5021644 -1.5021644 -1.5016963 -1.5016963 -1.4998041 -1.4998041 -1.4986982 -1.4986982 -1.4966277 -1.4966277 -0.1151751 -0.1151751 0.0389871 0.0389871 0.2473680 0.2473680 0.3511532 0.3511532 0.4112778 0.4112778 0.4542383 0.4542383 0.4642661 0.4642661 0.4946297 0.4946297 0.5535456 0.5535456 0.6441708 0.6441708 0.6672100 0.6672100 0.7709624 0.7709624 0.8868166 0.8868166 0.9727877 0.9727877 1.0408320 1.0408320 1.1398788 1.1398788 1.2213911 1.2213911 1.3956482 1.3956482 1.4553226 1.4553226 1.6189020 1.6189020 1.6288780 1.6288780 1.7064019 1.7064019 1.8301980 1.8301980 1.8662485 1.8662485 1.9250175 1.9250175 1.9735137 1.9735137 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38822 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5142001 -6.5141889 -6.5141889 -6.5119849 -6.5119849 -6.5116580 -6.5116580 -6.5045617 -6.5045617 -6.5044957 -6.5044957 -5.7618603 -5.7618603 -3.3047747 -3.3047747 -3.2771260 -3.2771260 -3.2564311 -3.2564311 -1.5113328 -1.5113328 -1.5111245 -1.5111245 -1.5073879 -1.5073879 -1.5047448 -1.5047448 -1.5041078 -1.5041078 -1.5021731 -1.5021731 -1.5016981 -1.5016981 -1.4998092 -1.4998092 -1.4986989 -1.4986989 -1.4966279 -1.4966279 -0.1155327 -0.1155327 0.0389314 0.0389314 0.2477110 0.2477110 0.3509231 0.3509231 0.4114536 0.4114536 0.4542644 0.4542644 0.4643717 0.4643717 0.4946393 0.4946393 0.5535407 0.5535407 0.6441640 0.6441640 0.6673028 0.6673028 0.7712427 0.7712427 0.8865414 0.8865414 0.9728924 0.9728924 1.0408429 1.0408429 1.1403621 1.1403621 1.2219784 1.2219784 1.3955214 1.3955214 1.4550293 1.4550293 1.6193413 1.6193413 1.6287042 1.6287042 1.7067160 1.7067160 1.8303033 1.8303033 1.8657980 1.8657980 1.9247792 1.9247792 1.9732951 1.9732951 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38767 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141999 -6.5141887 -6.5141887 -6.5119850 -6.5119850 -6.5116580 -6.5116580 -6.5045617 -6.5045617 -6.5044957 -6.5044957 -5.7618604 -5.7618604 -3.3047733 -3.3047733 -3.2771261 -3.2771261 -3.2564313 -3.2564313 -1.5113298 -1.5113298 -1.5111285 -1.5111285 -1.5073854 -1.5073854 -1.5047416 -1.5047416 -1.5041049 -1.5041049 -1.5021818 -1.5021818 -1.5016998 -1.5016998 -1.4998143 -1.4998143 -1.4986995 -1.4986995 -1.4966281 -1.4966281 -0.1158903 -0.1158903 0.0388743 0.0388743 0.2480555 0.2480555 0.3506928 0.3506928 0.4116295 0.4116295 0.4542871 0.4542871 0.4644804 0.4644804 0.4946492 0.4946492 0.5535361 0.5535361 0.6441572 0.6441572 0.6673967 0.6673967 0.7715232 0.7715232 0.8862662 0.8862662 0.9729956 0.9729956 1.0408585 1.0408585 1.1408462 1.1408462 1.2225656 1.2225656 1.3953956 1.3953956 1.4547364 1.4547364 1.6197729 1.6197729 1.6285366 1.6285366 1.7070323 1.7070323 1.8304068 1.8304068 1.8653455 1.8653455 1.9245413 1.9245413 1.9730731 1.9730731 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)) : 0.150 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= 0.00000 0.50000 0.38711 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141998 -6.5141998 -6.5141885 -6.5141885 -6.5119850 -6.5119850 -6.5116580 -6.5116580 -6.5045617 -6.5045617 -6.5044958 -6.5044958 -5.7618605 -5.7618605 -3.3047719 -3.3047719 -3.2771263 -3.2771263 -3.2564314 -3.2564314 -1.5113268 -1.5113268 -1.5111325 -1.5111325 -1.5073829 -1.5073829 -1.5047384 -1.5047384 -1.5041019 -1.5041019 -1.5021906 -1.5021906 -1.5017015 -1.5017015 -1.4998194 -1.4998194 -1.4987002 -1.4987002 -1.4966284 -1.4966284 -0.1162482 -0.1162482 0.0388158 0.0388158 0.2484014 0.2484014 0.3504625 0.3504625 0.4118055 0.4118055 0.4543065 0.4543065 0.4645919 0.4645919 0.4946596 0.4946596 0.5535319 0.5535319 0.6441502 0.6441502 0.6674917 0.6674917 0.7718041 0.7718041 0.8859911 0.8859911 0.9730973 0.9730973 1.0408789 1.0408789 1.1413310 1.1413310 1.2231527 1.2231527 1.3952709 1.3952709 1.4544440 1.4544440 1.6201947 1.6201947 1.6283769 1.6283769 1.7073508 1.7073508 1.8305085 1.8305085 1.8648909 1.8648909 1.9243037 1.9243037 1.9728472 1.9728472 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)) : 0.150 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= 0.00000 0.50000 0.38656 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141997 -6.5141997 -6.5141883 -6.5141883 -6.5119850 -6.5119850 -6.5116580 -6.5116580 -6.5045617 -6.5045617 -6.5044958 -6.5044958 -5.7618606 -5.7618606 -3.3047705 -3.3047705 -3.2771264 -3.2771264 -3.2564315 -3.2564315 -1.5113238 -1.5113238 -1.5111365 -1.5111365 -1.5073803 -1.5073803 -1.5047352 -1.5047352 -1.5040989 -1.5040989 -1.5021994 -1.5021994 -1.5017032 -1.5017032 -1.4998246 -1.4998246 -1.4987009 -1.4987009 -1.4966286 -1.4966286 -0.1166061 -0.1166061 0.0387558 0.0387558 0.2487487 0.2487487 0.3502321 0.3502321 0.4119814 0.4119814 0.4543226 0.4543226 0.4647064 0.4647064 0.4946703 0.4946703 0.5535282 0.5535282 0.6441433 0.6441433 0.6675878 0.6675878 0.7720851 0.7720851 0.8857160 0.8857160 0.9731974 0.9731974 1.0409042 1.0409042 1.1418165 1.1418165 1.2237398 1.2237398 1.3951473 1.3951473 1.4541521 1.4541521 1.6206048 1.6206048 1.6282275 1.6282275 1.7076714 1.7076714 1.8306084 1.8306084 1.8644343 1.8644343 1.9240666 1.9240666 1.9726172 1.9726172 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38601 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141995 -6.5141995 -6.5141881 -6.5141881 -6.5119850 -6.5119850 -6.5116580 -6.5116580 -6.5045617 -6.5045617 -6.5044959 -6.5044959 -5.7618606 -5.7618606 -3.3047692 -3.3047692 -3.2771265 -3.2771265 -3.2564316 -3.2564316 -1.5113209 -1.5113209 -1.5111405 -1.5111405 -1.5073778 -1.5073778 -1.5047319 -1.5047319 -1.5040959 -1.5040959 -1.5022084 -1.5022084 -1.5017048 -1.5017048 -1.4998298 -1.4998298 -1.4987016 -1.4987016 -1.4966289 -1.4966289 -0.1169642 -0.1169642 0.0386944 0.0386944 0.2490975 0.2490975 0.3500016 0.3500016 0.4121574 0.4121574 0.4543355 0.4543355 0.4648237 0.4648237 0.4946814 0.4946814 0.5535249 0.5535249 0.6441362 0.6441362 0.6676850 0.6676850 0.7723664 0.7723664 0.8854409 0.8854409 0.9732960 0.9732960 1.0409344 1.0409344 1.1423026 1.1423026 1.2243269 1.2243269 1.3950248 1.3950248 1.4538607 1.4538607 1.6210002 1.6210002 1.6280912 1.6280912 1.7079941 1.7079941 1.8307063 1.8307063 1.8639756 1.8639756 1.9238298 1.9238298 1.9723829 1.9723829 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38546 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141994 -6.5141994 -6.5141879 -6.5141879 -6.5119850 -6.5119850 -6.5116580 -6.5116580 -6.5045617 -6.5045617 -6.5044959 -6.5044959 -5.7618607 -5.7618607 -3.3047678 -3.3047678 -3.2771267 -3.2771267 -3.2564317 -3.2564317 -1.5113179 -1.5113179 -1.5111445 -1.5111445 -1.5073752 -1.5073752 -1.5047287 -1.5047287 -1.5040929 -1.5040929 -1.5022174 -1.5022174 -1.5017064 -1.5017064 -1.4998349 -1.4998349 -1.4987023 -1.4987023 -1.4966291 -1.4966291 -0.1173224 -0.1173224 0.0386317 0.0386317 0.2494476 0.2494476 0.3497712 0.3497712 0.4123333 0.4123333 0.4543452 0.4543452 0.4649438 0.4649438 0.4946929 0.4946929 0.5535219 0.5535219 0.6441291 0.6441291 0.6677834 0.6677834 0.7726480 0.7726480 0.8851659 0.8851659 0.9733931 0.9733931 1.0409694 1.0409694 1.1427895 1.1427895 1.2249139 1.2249139 1.3949035 1.3949035 1.4535698 1.4535698 1.6213773 1.6213773 1.6279715 1.6279715 1.7083188 1.7083188 1.8308022 1.8308022 1.8635149 1.8635149 1.9235933 1.9235933 1.9721439 1.9721439 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)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38491 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141992 -6.5141992 -6.5141877 -6.5141877 -6.5119850 -6.5119850 -6.5116581 -6.5116581 -6.5045616 -6.5045616 -6.5044960 -6.5044960 -5.7618608 -5.7618608 -3.3047664 -3.3047664 -3.2771268 -3.2771268 -3.2564318 -3.2564318 -1.5113150 -1.5113150 -1.5111484 -1.5111484 -1.5073726 -1.5073726 -1.5047254 -1.5047254 -1.5040898 -1.5040898 -1.5022264 -1.5022264 -1.5017079 -1.5017079 -1.4998401 -1.4998401 -1.4987029 -1.4987029 -1.4966293 -1.4966293 -0.1176807 -0.1176807 0.0385674 0.0385674 0.2497991 0.2497991 0.3495407 0.3495407 0.4125092 0.4125092 0.4543518 0.4543518 0.4650665 0.4650665 0.4947048 0.4947048 0.5535194 0.5535194 0.6441219 0.6441219 0.6678828 0.6678828 0.7729297 0.7729297 0.8848909 0.8848909 0.9734886 0.9734886 1.0410093 1.0410093 1.1432770 1.1432770 1.2255008 1.2255008 1.3947833 1.3947833 1.4532793 1.4532793 1.6217318 1.6217318 1.6278729 1.6278729 1.7086455 1.7086455 1.8308962 1.8308962 1.8630521 1.8630521 1.9233573 1.9233573 1.9718999 1.9718999 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38436 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141991 -6.5141991 -6.5141875 -6.5141875 -6.5119851 -6.5119851 -6.5116581 -6.5116581 -6.5045616 -6.5045616 -6.5044960 -6.5044960 -5.7618609 -5.7618609 -3.3047650 -3.3047650 -3.2771269 -3.2771269 -3.2564319 -3.2564319 -1.5113121 -1.5113121 -1.5111524 -1.5111524 -1.5073700 -1.5073700 -1.5047221 -1.5047221 -1.5040868 -1.5040868 -1.5022356 -1.5022356 -1.5017095 -1.5017095 -1.4998454 -1.4998454 -1.4987036 -1.4987036 -1.4966296 -1.4966296 -0.1180391 -0.1180391 0.0385018 0.0385018 0.2501519 0.2501519 0.3493104 0.3493104 0.4126850 0.4126850 0.4543553 0.4543553 0.4651920 0.4651920 0.4947171 0.4947171 0.5535173 0.5535173 0.6441147 0.6441147 0.6679834 0.6679834 0.7732116 0.7732116 0.8846160 0.8846160 0.9735825 0.9735825 1.0410541 1.0410541 1.1437652 1.1437652 1.2260876 1.2260876 1.3946643 1.3946643 1.4529893 1.4529893 1.6220583 1.6220583 1.6278008 1.6278008 1.7089743 1.7089743 1.8309882 1.8309882 1.8625873 1.8625873 1.9231217 1.9231217 1.9716507 1.9716507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38381 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141989 -6.5141989 -6.5141874 -6.5141874 -6.5119851 -6.5119851 -6.5116581 -6.5116581 -6.5045616 -6.5045616 -6.5044961 -6.5044961 -5.7618609 -5.7618609 -3.3047636 -3.3047636 -3.2771270 -3.2771270 -3.2564321 -3.2564321 -1.5113092 -1.5113092 -1.5111564 -1.5111564 -1.5073674 -1.5073674 -1.5047188 -1.5047188 -1.5040837 -1.5040837 -1.5022448 -1.5022448 -1.5017110 -1.5017110 -1.4998506 -1.4998506 -1.4987043 -1.4987043 -1.4966298 -1.4966298 -0.1183976 -0.1183976 0.0384348 0.0384348 0.2505061 0.2505061 0.3490801 0.3490801 0.4128607 0.4128607 0.4543558 0.4543558 0.4653200 0.4653200 0.4947299 0.4947299 0.5535156 0.5535156 0.6441074 0.6441074 0.6680851 0.6680851 0.7734936 0.7734936 0.8843411 0.8843411 0.9736749 0.9736749 1.0411038 1.0411038 1.1442540 1.1442540 1.2266744 1.2266744 1.3945465 1.3945465 1.4526998 1.4526998 1.6223504 1.6223504 1.6277615 1.6277615 1.7093050 1.7093050 1.8310780 1.8310780 1.8621204 1.8621204 1.9228864 1.9228864 1.9713958 1.9713958 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38326 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141988 -6.5141988 -6.5141872 -6.5141872 -6.5119851 -6.5119851 -6.5116581 -6.5116581 -6.5045616 -6.5045616 -6.5044961 -6.5044961 -5.7618610 -5.7618610 -3.3047621 -3.3047621 -3.2771272 -3.2771272 -3.2564322 -3.2564322 -1.5113063 -1.5113063 -1.5111603 -1.5111603 -1.5073648 -1.5073648 -1.5047155 -1.5047155 -1.5040807 -1.5040807 -1.5022540 -1.5022540 -1.5017125 -1.5017125 -1.4998558 -1.4998558 -1.4987050 -1.4987050 -1.4966301 -1.4966301 -0.1187562 -0.1187562 0.0383664 0.0383664 0.2508616 0.2508616 0.3488499 0.3488499 0.4130363 0.4130363 0.4543533 0.4543533 0.4654506 0.4654506 0.4947431 0.4947431 0.5535143 0.5535143 0.6441000 0.6441000 0.6681880 0.6681880 0.7737758 0.7737758 0.8840664 0.8840664 0.9737658 0.9737658 1.0411584 1.0411584 1.1447434 1.1447434 1.2272610 1.2272610 1.3944299 1.3944299 1.4524108 1.4524108 1.6226014 1.6226014 1.6277618 1.6277618 1.7096376 1.7096376 1.8311657 1.8311657 1.8616515 1.8616515 1.9226516 1.9226516 1.9711349 1.9711349 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38271 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141987 -6.5141870 -6.5141870 -6.5119851 -6.5119851 -6.5116581 -6.5116581 -6.5045616 -6.5045616 -6.5044962 -6.5044962 -5.7618611 -5.7618611 -3.3047607 -3.3047607 -3.2771273 -3.2771273 -3.2564323 -3.2564323 -1.5113035 -1.5113035 -1.5111642 -1.5111642 -1.5073621 -1.5073621 -1.5047122 -1.5047122 -1.5040776 -1.5040776 -1.5022634 -1.5022634 -1.5017140 -1.5017140 -1.4998611 -1.4998611 -1.4987056 -1.4987056 -1.4966303 -1.4966303 -0.1191148 -0.1191148 0.0382966 0.0382966 0.2512183 0.2512183 0.3486198 0.3486198 0.4132118 0.4132118 0.4543480 0.4543480 0.4655836 0.4655836 0.4947568 0.4947568 0.5535134 0.5535134 0.6440926 0.6440926 0.6682921 0.6682921 0.7740581 0.7740581 0.8837917 0.8837917 0.9738551 0.9738551 1.0412179 1.0412179 1.1452333 1.1452333 1.2278476 1.2278476 1.3943146 1.3943146 1.4521222 1.4521222 1.6228050 1.6228050 1.6278080 1.6278080 1.7099721 1.7099721 1.8312511 1.8312511 1.8611806 1.8611806 1.9224172 1.9224172 1.9708676 1.9708676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 5619.226 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= 0.00000 0.50000 0.38216 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141985 -6.5141985 -6.5141868 -6.5141868 -6.5119851 -6.5119851 -6.5116581 -6.5116581 -6.5045616 -6.5045616 -6.5044962 -6.5044962 -5.7618612 -5.7618612 -3.3047593 -3.3047593 -3.2771274 -3.2771274 -3.2564324 -3.2564324 -1.5113007 -1.5113007 -1.5111681 -1.5111681 -1.5073595 -1.5073595 -1.5047089 -1.5047089 -1.5040745 -1.5040745 -1.5022728 -1.5022728 -1.5017154 -1.5017154 -1.4998664 -1.4998664 -1.4987063 -1.4987063 -1.4966305 -1.4966305 -0.1194736 -0.1194736 0.0382254 0.0382254 0.2515763 0.2515763 0.3483899 0.3483899 0.4133871 0.4133871 0.4543398 0.4543398 0.4657191 0.4657191 0.4947709 0.4947709 0.5535129 0.5535129 0.6440851 0.6440851 0.6683973 0.6683973 0.7743406 0.7743406 0.8835171 0.8835171 0.9739428 0.9739428 1.0412824 1.0412824 1.1457239 1.1457239 1.2284340 1.2284340 1.3942005 1.3942005 1.4518342 1.4518342 1.6229566 1.6229566 1.6279048 1.6279048 1.7103085 1.7103085 1.8313343 1.8313343 1.8607078 1.8607078 1.9221831 1.9221831 1.9705936 1.9705936 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)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38161 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141984 -6.5141984 -6.5141866 -6.5141866 -6.5119851 -6.5119851 -6.5116582 -6.5116582 -6.5045616 -6.5045616 -6.5044963 -6.5044963 -5.7618613 -5.7618613 -3.3047579 -3.3047579 -3.2771276 -3.2771276 -3.2564325 -3.2564325 -1.5112979 -1.5112979 -1.5111720 -1.5111720 -1.5073568 -1.5073568 -1.5047055 -1.5047055 -1.5040714 -1.5040714 -1.5022822 -1.5022822 -1.5017168 -1.5017168 -1.4998717 -1.4998717 -1.4987070 -1.4987070 -1.4966308 -1.4966308 -0.1198324 -0.1198324 0.0381529 0.0381529 0.2519355 0.2519355 0.3481602 0.3481602 0.4135623 0.4135623 0.4543288 0.4543288 0.4658568 0.4658568 0.4947855 0.4947855 0.5535128 0.5535128 0.6440776 0.6440776 0.6685038 0.6685038 0.7746231 0.7746231 0.8832426 0.8832426 0.9740291 0.9740291 1.0413518 1.0413518 1.1462150 1.1462150 1.2290203 1.2290203 1.3940877 1.3940877 1.4515466 1.4515466 1.6230543 1.6230543 1.6280540 1.6280540 1.7106467 1.7106467 1.8314152 1.8314152 1.8602330 1.8602330 1.9219495 1.9219495 1.9703124 1.9703124 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38106 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141982 -6.5141982 -6.5141864 -6.5141864 -6.5119852 -6.5119852 -6.5116582 -6.5116582 -6.5045616 -6.5045616 -6.5044963 -6.5044963 -5.7618613 -5.7618613 -3.3047564 -3.3047564 -3.2771277 -3.2771277 -3.2564326 -3.2564326 -1.5112952 -1.5112952 -1.5111757 -1.5111757 -1.5073541 -1.5073541 -1.5047021 -1.5047021 -1.5040682 -1.5040682 -1.5022917 -1.5022917 -1.5017182 -1.5017182 -1.4998770 -1.4998770 -1.4987077 -1.4987077 -1.4966310 -1.4966310 -0.1201913 -0.1201913 0.0380790 0.0380790 0.2522958 0.2522958 0.3479308 0.3479308 0.4137373 0.4137373 0.4543151 0.4543151 0.4659968 0.4659968 0.4948006 0.4948006 0.5535131 0.5535131 0.6440700 0.6440700 0.6686114 0.6686114 0.7749057 0.7749057 0.8829683 0.8829683 0.9741138 0.9741138 1.0414260 1.0414260 1.1467066 1.1467066 1.2296065 1.2296065 1.3939762 1.3939762 1.4512595 1.4512595 1.6230993 1.6230993 1.6282544 1.6282544 1.7109867 1.7109867 1.8314937 1.8314937 1.8597562 1.8597562 1.9217164 1.9217164 1.9700236 1.9700236 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 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)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.38051 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141981 -6.5141981 -6.5141862 -6.5141862 -6.5119852 -6.5119852 -6.5116582 -6.5116582 -6.5045616 -6.5045616 -6.5044964 -6.5044964 -5.7618614 -5.7618614 -3.3047550 -3.3047550 -3.2771278 -3.2771278 -3.2564328 -3.2564328 -1.5112926 -1.5112926 -1.5111794 -1.5111794 -1.5073514 -1.5073514 -1.5046988 -1.5046988 -1.5040651 -1.5040651 -1.5023013 -1.5023013 -1.5017196 -1.5017196 -1.4998823 -1.4998823 -1.4987083 -1.4987083 -1.4966313 -1.4966313 -0.1205502 -0.1205502 0.0380037 0.0380037 0.2526574 0.2526574 0.3477016 0.3477016 0.4139122 0.4139122 0.4542987 0.4542987 0.4661389 0.4661389 0.4948162 0.4948162 0.5535138 0.5535138 0.6440623 0.6440623 0.6687202 0.6687202 0.7751884 0.7751884 0.8826940 0.8826940 0.9741970 0.9741970 1.0415053 1.0415053 1.1471988 1.1471988 1.2301925 1.2301925 1.3938661 1.3938661 1.4509729 1.4509729 1.6230961 1.6230961 1.6285016 1.6285016 1.7113284 1.7113284 1.8315696 1.8315696 1.8592776 1.8592776 1.9214836 1.9214836 1.9697268 1.9697268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.37996 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142024 -6.5142024 -6.5141871 -6.5141871 -6.5119852 -6.5119852 -6.5116582 -6.5116582 -6.5045616 -6.5045616 -6.5044965 -6.5044965 -5.7618615 -5.7618615 -3.3047541 -3.3047541 -3.2771280 -3.2771280 -3.2564329 -3.2564329 -1.5113011 -1.5113011 -1.5112090 -1.5112090 -1.5073501 -1.5073501 -1.5046959 -1.5046959 -1.5040657 -1.5040657 -1.5023304 -1.5023304 -1.5017214 -1.5017214 -1.4999226 -1.4999226 -1.4987103 -1.4987103 -1.4966316 -1.4966316 -0.1209095 -0.1209095 0.0379265 0.0379265 0.2530200 0.2530200 0.3474724 0.3474724 0.4140867 0.4140867 0.4542797 0.4542797 0.4662818 0.4662818 0.4948316 0.4948316 0.5535145 0.5535145 0.6440509 0.6440509 0.6688286 0.6688286 0.7754684 0.7754684 0.8824197 0.8824197 0.9742784 0.9742784 1.0415885 1.0415885 1.1476906 1.1476906 1.2307784 1.2307784 1.3937572 1.3937572 1.4506867 1.4506867 1.6230461 1.6230461 1.6287854 1.6287854 1.7116588 1.7116588 1.8316374 1.8316374 1.8587447 1.8587447 1.9212431 1.9212431 1.9694034 1.9694034 1.9995082 1.9995082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.37941 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142023 -6.5142023 -6.5141869 -6.5141869 -6.5119852 -6.5119852 -6.5116582 -6.5116582 -6.5045616 -6.5045616 -6.5044965 -6.5044965 -5.7618616 -5.7618616 -3.3047527 -3.3047527 -3.2771281 -3.2771281 -3.2564330 -3.2564330 -1.5112999 -1.5112999 -1.5112115 -1.5112115 -1.5073473 -1.5073473 -1.5046925 -1.5046925 -1.5040626 -1.5040626 -1.5023402 -1.5023402 -1.5017227 -1.5017227 -1.4999280 -1.4999280 -1.4987110 -1.4987110 -1.4966319 -1.4966319 -0.1212685 -0.1212685 0.0378485 0.0378485 0.2533838 0.2533838 0.3472438 0.3472438 0.4142611 0.4142611 0.4542582 0.4542582 0.4664281 0.4664281 0.4948482 0.4948482 0.5535160 0.5535160 0.6440431 0.6440431 0.6689399 0.6689399 0.7757512 0.7757512 0.8821457 0.8821457 0.9743586 0.9743586 1.0416776 1.0416776 1.1481837 1.1481837 1.2313642 1.2313642 1.3936498 1.3936498 1.4504010 1.4504010 1.6229647 1.6229647 1.6291081 1.6291081 1.7120039 1.7120039 1.8317079 1.8317079 1.8582622 1.8582622 1.9210112 1.9210112 1.9690884 1.9690884 1.9987334 1.9987334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37885 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142021 -6.5142021 -6.5141867 -6.5141867 -6.5119853 -6.5119853 -6.5116582 -6.5116582 -6.5045616 -6.5045616 -6.5044966 -6.5044966 -5.7618617 -5.7618617 -3.3047512 -3.3047512 -3.2771283 -3.2771283 -3.2564331 -3.2564331 -1.5112990 -1.5112990 -1.5112137 -1.5112137 -1.5073446 -1.5073446 -1.5046891 -1.5046891 -1.5040594 -1.5040594 -1.5023500 -1.5023500 -1.5017240 -1.5017240 -1.4999334 -1.4999334 -1.4987117 -1.4987117 -1.4966321 -1.4966321 -0.1216275 -0.1216275 0.0377692 0.0377692 0.2537487 0.2537487 0.3470156 0.3470156 0.4144353 0.4144353 0.4542342 0.4542342 0.4665764 0.4665764 0.4948653 0.4948653 0.5535179 0.5535179 0.6440353 0.6440353 0.6690524 0.6690524 0.7760340 0.7760340 0.8818718 0.8818718 0.9744373 0.9744373 1.0417716 1.0417716 1.1486773 1.1486773 1.2319498 1.2319498 1.3935438 1.3935438 1.4501158 1.4501158 1.6228539 1.6228539 1.6294587 1.6294587 1.7123508 1.7123508 1.8317758 1.8317758 1.8577779 1.8577779 1.9207798 1.9207798 1.9687641 1.9687641 1.9979684 1.9979684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37830 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142020 -6.5142020 -6.5141865 -6.5141865 -6.5119853 -6.5119853 -6.5116582 -6.5116582 -6.5045616 -6.5045616 -6.5044966 -6.5044966 -5.7618618 -5.7618618 -3.3047498 -3.3047498 -3.2771284 -3.2771284 -3.2564333 -3.2564333 -1.5112984 -1.5112984 -1.5112155 -1.5112155 -1.5073419 -1.5073419 -1.5046856 -1.5046856 -1.5040562 -1.5040562 -1.5023598 -1.5023598 -1.5017252 -1.5017252 -1.4999388 -1.4999388 -1.4987123 -1.4987123 -1.4966323 -1.4966323 -0.1219866 -0.1219866 0.0376885 0.0376885 0.2541146 0.2541146 0.3467877 0.3467877 0.4146091 0.4146091 0.4542078 0.4542078 0.4667265 0.4667265 0.4948829 0.4948829 0.5535201 0.5535201 0.6440274 0.6440274 0.6691661 0.6691661 0.7763167 0.7763167 0.8815981 0.8815981 0.9745146 0.9745146 1.0418705 1.0418705 1.1491714 1.1491714 1.2325352 1.2325352 1.3934391 1.3934391 1.4498311 1.4498311 1.6227194 1.6227194 1.6298318 1.6298318 1.7126992 1.7126992 1.8318407 1.8318407 1.8572920 1.8572920 1.9205487 1.9205487 1.9684299 1.9684299 1.9972141 1.9972141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37775 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5142019 -6.5141863 -6.5141863 -6.5119853 -6.5119853 -6.5116583 -6.5116583 -6.5045616 -6.5045616 -6.5044967 -6.5044967 -5.7618619 -5.7618619 -3.3047483 -3.3047483 -3.2771285 -3.2771285 -3.2564334 -3.2564334 -1.5112982 -1.5112982 -1.5112170 -1.5112170 -1.5073391 -1.5073391 -1.5046822 -1.5046822 -1.5040530 -1.5040530 -1.5023698 -1.5023698 -1.5017265 -1.5017265 -1.4999443 -1.4999443 -1.4987130 -1.4987130 -1.4966326 -1.4966326 -0.1223457 -0.1223457 0.0376065 0.0376065 0.2544815 0.2544815 0.3465602 0.3465602 0.4147828 0.4147828 0.4541791 0.4541791 0.4668785 0.4668785 0.4949011 0.4949011 0.5535228 0.5535228 0.6440194 0.6440194 0.6692812 0.6692812 0.7765995 0.7765995 0.8813245 0.8813245 0.9745903 0.9745903 1.0419743 1.0419743 1.1496659 1.1496659 1.2331204 1.2331204 1.3933359 1.3933359 1.4495469 1.4495469 1.6225655 1.6225655 1.6302228 1.6302228 1.7130493 1.7130493 1.8319026 1.8319026 1.8568045 1.8568045 1.9203181 1.9203181 1.9680854 1.9680854 1.9964714 1.9964714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.37720 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5142017 -6.5141861 -6.5141861 -6.5119853 -6.5119853 -6.5116583 -6.5116583 -6.5045616 -6.5045616 -6.5044967 -6.5044967 -5.7618619 -5.7618619 -3.3047468 -3.3047468 -3.2771287 -3.2771287 -3.2564335 -3.2564335 -1.5112984 -1.5112984 -1.5112181 -1.5112181 -1.5073363 -1.5073363 -1.5046788 -1.5046788 -1.5040498 -1.5040498 -1.5023797 -1.5023797 -1.5017278 -1.5017278 -1.4999498 -1.4999498 -1.4987137 -1.4987137 -1.4966328 -1.4966328 -0.1227048 -0.1227048 0.0375232 0.0375232 0.2548495 0.2548495 0.3463332 0.3463332 0.4149561 0.4149561 0.4541480 0.4541480 0.4670322 0.4670322 0.4949198 0.4949198 0.5535259 0.5535259 0.6440114 0.6440114 0.6693975 0.6693975 0.7768822 0.7768822 0.8810511 0.8810511 0.9746647 0.9746647 1.0420831 1.0420831 1.1501608 1.1501608 1.2337054 1.2337054 1.3932342 1.3932342 1.4492632 1.4492632 1.6223959 1.6223959 1.6306282 1.6306282 1.7134010 1.7134010 1.8319614 1.8319614 1.8563155 1.8563155 1.9200880 1.9200880 1.9677302 1.9677302 1.9957410 1.9957410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 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= 0.00000 0.50000 0.37665 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142016 -6.5142016 -6.5141859 -6.5141859 -6.5119853 -6.5119853 -6.5116583 -6.5116583 -6.5045616 -6.5045616 -6.5044968 -6.5044968 -5.7618620 -5.7618620 -3.3047453 -3.3047453 -3.2771288 -3.2771288 -3.2564336 -3.2564336 -1.5112990 -1.5112990 -1.5112187 -1.5112187 -1.5073335 -1.5073335 -1.5046753 -1.5046753 -1.5040466 -1.5040466 -1.5023898 -1.5023898 -1.5017290 -1.5017290 -1.4999553 -1.4999553 -1.4987143 -1.4987143 -1.4966331 -1.4966331 -0.1230639 -0.1230639 0.0374386 0.0374386 0.2552183 0.2552183 0.3461066 0.3461066 0.4151291 0.4151291 0.4541147 0.4541147 0.4671877 0.4671877 0.4949391 0.4949391 0.5535294 0.5535294 0.6440033 0.6440033 0.6695150 0.6695150 0.7771649 0.7771649 0.8807778 0.8807778 0.9747376 0.9747376 1.0421967 1.0421967 1.1506562 1.1506562 1.2342903 1.2342903 1.3931339 1.3931339 1.4489799 1.4489799 1.6222134 1.6222134 1.6310451 1.6310451 1.7137543 1.7137543 1.8320170 1.8320170 1.8558250 1.8558250 1.9198582 1.9198582 1.9673638 1.9673638 1.9950237 1.9950237 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37610 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142015 -6.5142015 -6.5141857 -6.5141857 -6.5119853 -6.5119853 -6.5116583 -6.5116583 -6.5045616 -6.5045616 -6.5044968 -6.5044968 -5.7618621 -5.7618621 -3.3047439 -3.3047439 -3.2771289 -3.2771289 -3.2564337 -3.2564337 -1.5113001 -1.5113001 -1.5112190 -1.5112190 -1.5073307 -1.5073307 -1.5046718 -1.5046718 -1.5040433 -1.5040433 -1.5023999 -1.5023999 -1.5017302 -1.5017302 -1.4999608 -1.4999608 -1.4987150 -1.4987150 -1.4966333 -1.4966333 -0.1234231 -0.1234231 0.0373527 0.0373527 0.2555881 0.2555881 0.3458806 0.3458806 0.4153019 0.4153019 0.4540792 0.4540792 0.4673447 0.4673447 0.4949590 0.4949590 0.5535332 0.5535332 0.6439952 0.6439952 0.6696339 0.6696339 0.7774474 0.7774474 0.8805048 0.8805048 0.9748091 0.9748091 1.0423152 1.0423152 1.1511519 1.1511519 1.2348749 1.2348749 1.3930352 1.3930352 1.4486971 1.4486971 1.6220203 1.6220203 1.6314713 1.6314713 1.7141090 1.7141090 1.8320691 1.8320691 1.8553333 1.8553333 1.9196289 1.9196289 1.9669858 1.9669858 1.9943202 1.9943202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37555 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142013 -6.5142013 -6.5141855 -6.5141855 -6.5119853 -6.5119853 -6.5116583 -6.5116583 -6.5045616 -6.5045616 -6.5044969 -6.5044969 -5.7618622 -5.7618622 -3.3047424 -3.3047424 -3.2771291 -3.2771291 -3.2564339 -3.2564339 -1.5113016 -1.5113016 -1.5112188 -1.5112188 -1.5073279 -1.5073279 -1.5046683 -1.5046683 -1.5040401 -1.5040401 -1.5024100 -1.5024100 -1.5017314 -1.5017314 -1.4999663 -1.4999663 -1.4987157 -1.4987157 -1.4966335 -1.4966335 -0.1237822 -0.1237822 0.0372655 0.0372655 0.2559588 0.2559588 0.3456551 0.3456551 0.4154742 0.4154742 0.4540415 0.4540415 0.4675033 0.4675033 0.4949794 0.4949794 0.5535375 0.5535375 0.6439870 0.6439870 0.6697540 0.6697540 0.7777299 0.7777299 0.8802319 0.8802319 0.9748792 0.9748792 1.0424387 1.0424387 1.1516480 1.1516480 1.2354593 1.2354593 1.3929380 1.3929380 1.4484148 1.4484148 1.6218184 1.6218184 1.6319050 1.6319050 1.7144653 1.7144653 1.8321176 1.8321176 1.8548403 1.8548403 1.9194001 1.9194001 1.9665958 1.9665958 1.9936310 1.9936310 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) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 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= 0.00000 0.50000 0.37500 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5142012 -6.5141853 -6.5141853 -6.5119854 -6.5119854 -6.5116583 -6.5116583 -6.5045616 -6.5045616 -6.5044969 -6.5044969 -5.7618623 -5.7618623 -3.3047409 -3.3047409 -3.2771292 -3.2771292 -3.2564340 -3.2564340 -1.5113034 -1.5113034 -1.5112182 -1.5112182 -1.5073251 -1.5073251 -1.5046648 -1.5046648 -1.5040368 -1.5040368 -1.5024202 -1.5024202 -1.5017326 -1.5017326 -1.4999718 -1.4999718 -1.4987163 -1.4987163 -1.4966338 -1.4966338 -0.1241413 -0.1241413 0.0371770 0.0371770 0.2563304 0.2563304 0.3454301 0.3454301 0.4156463 0.4156463 0.4540018 0.4540018 0.4676634 0.4676634 0.4950004 0.4950004 0.5535421 0.5535421 0.6439788 0.6439788 0.6698755 0.6698755 0.7780123 0.7780123 0.8799591 0.8799591 0.9749479 0.9749479 1.0425670 1.0425670 1.1521444 1.1521444 1.2360435 1.2360435 1.3928423 1.3928423 1.4481330 1.4481330 1.6216091 1.6216091 1.6323448 1.6323448 1.7148230 1.7148230 1.8321624 1.8321624 1.8543464 1.8543464 1.9191716 1.9191716 1.9661936 1.9661936 1.9929569 1.9929569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37445 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142011 -6.5142011 -6.5141851 -6.5141851 -6.5119854 -6.5119854 -6.5116584 -6.5116584 -6.5045616 -6.5045616 -6.5044970 -6.5044970 -5.7618624 -5.7618624 -3.3047394 -3.3047394 -3.2771294 -3.2771294 -3.2564341 -3.2564341 -1.5113057 -1.5113057 -1.5112173 -1.5112173 -1.5073222 -1.5073222 -1.5046613 -1.5046613 -1.5040335 -1.5040335 -1.5024304 -1.5024304 -1.5017338 -1.5017338 -1.4999774 -1.4999774 -1.4987170 -1.4987170 -1.4966340 -1.4966340 -0.1245005 -0.1245005 0.0370872 0.0370872 0.2567028 0.2567028 0.3452058 0.3452058 0.4158180 0.4158180 0.4539600 0.4539600 0.4678250 0.4678250 0.4950220 0.4950220 0.5535471 0.5535471 0.6439705 0.6439705 0.6699983 0.6699983 0.7782946 0.7782946 0.8796866 0.8796866 0.9750153 0.9750153 1.0427001 1.0427001 1.1526412 1.1526412 1.2366274 1.2366274 1.3927482 1.3927482 1.4478517 1.4478517 1.6213935 1.6213935 1.6327897 1.6327897 1.7151822 1.7151822 1.8322031 1.8322031 1.8538515 1.8538515 1.9189436 1.9189436 1.9657786 1.9657786 1.9922982 1.9922982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37390 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142009 -6.5142009 -6.5141849 -6.5141849 -6.5119854 -6.5119854 -6.5116584 -6.5116584 -6.5045616 -6.5045616 -6.5044970 -6.5044970 -5.7618624 -5.7618624 -3.3047379 -3.3047379 -3.2771295 -3.2771295 -3.2564342 -3.2564342 -1.5113083 -1.5113083 -1.5112160 -1.5112160 -1.5073194 -1.5073194 -1.5046578 -1.5046578 -1.5040302 -1.5040302 -1.5024407 -1.5024407 -1.5017349 -1.5017349 -1.4999829 -1.4999829 -1.4987177 -1.4987177 -1.4966342 -1.4966342 -0.1248596 -0.1248596 0.0369961 0.0369961 0.2570759 0.2570759 0.3449821 0.3449821 0.4159893 0.4159893 0.4539162 0.4539162 0.4679879 0.4679879 0.4950443 0.4950443 0.5535525 0.5535525 0.6439622 0.6439622 0.6701224 0.6701224 0.7785767 0.7785767 0.8794143 0.8794143 0.9750814 0.9750814 1.0428381 1.0428381 1.1531383 1.1531383 1.2372111 1.2372111 1.3926556 1.3926556 1.4475708 1.4475708 1.6211724 1.6211724 1.6332387 1.6332387 1.7155428 1.7155428 1.8322397 1.8322397 1.8533560 1.8533560 1.9187160 1.9187160 1.9653507 1.9653507 1.9916556 1.9916556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37335 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142008 -6.5142008 -6.5141847 -6.5141847 -6.5119854 -6.5119854 -6.5116584 -6.5116584 -6.5045616 -6.5045616 -6.5044971 -6.5044971 -5.7618625 -5.7618625 -3.3047364 -3.3047364 -3.2771296 -3.2771296 -3.2564344 -3.2564344 -1.5113112 -1.5113112 -1.5112144 -1.5112144 -1.5073165 -1.5073165 -1.5046543 -1.5046543 -1.5040269 -1.5040269 -1.5024510 -1.5024510 -1.5017361 -1.5017361 -1.4999885 -1.4999885 -1.4987183 -1.4987183 -1.4966345 -1.4966345 -0.1252186 -0.1252186 0.0369038 0.0369038 0.2574499 0.2574499 0.3447590 0.3447590 0.4161603 0.4161603 0.4538705 0.4538705 0.4681521 0.4681521 0.4950671 0.4950671 0.5535583 0.5535583 0.6439538 0.6439538 0.6702478 0.6702478 0.7788586 0.7788586 0.8791421 0.8791421 0.9751462 0.9751462 1.0429809 1.0429809 1.1536357 1.1536357 1.2377946 1.2377946 1.3925647 1.3925647 1.4472905 1.4472905 1.6209466 1.6209466 1.6336911 1.6336911 1.7159048 1.7159048 1.8322718 1.8322718 1.8528600 1.8528600 1.9184888 1.9184888 1.9649097 1.9649097 1.9910293 1.9910293 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)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.37280 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142006 -6.5142006 -6.5141845 -6.5141845 -6.5119854 -6.5119854 -6.5116584 -6.5116584 -6.5045616 -6.5045616 -6.5044971 -6.5044971 -5.7618626 -5.7618626 -3.3047349 -3.3047349 -3.2771298 -3.2771298 -3.2564345 -3.2564345 -1.5113144 -1.5113144 -1.5112126 -1.5112126 -1.5073136 -1.5073136 -1.5046507 -1.5046507 -1.5040236 -1.5040236 -1.5024614 -1.5024614 -1.5017372 -1.5017372 -1.4999941 -1.4999941 -1.4987190 -1.4987190 -1.4966347 -1.4966347 -0.1255777 -0.1255777 0.0368102 0.0368102 0.2578245 0.2578245 0.3445367 0.3445367 0.4163309 0.4163309 0.4538229 0.4538229 0.4683176 0.4683176 0.4950906 0.4950906 0.5535644 0.5535644 0.6439454 0.6439454 0.6703746 0.6703746 0.7791404 0.7791404 0.8788702 0.8788702 0.9752098 0.9752098 1.0431286 1.0431286 1.1541333 1.1541333 1.2383778 1.2383778 1.3924755 1.3924755 1.4470106 1.4470106 1.6207168 1.6207168 1.6341464 1.6341464 1.7162681 1.7162681 1.8322992 1.8322992 1.8523637 1.8523637 1.9182621 1.9182621 1.9644552 1.9644552 1.9904199 1.9904199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.37225 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5142005 -6.5141843 -6.5141843 -6.5119854 -6.5119854 -6.5116584 -6.5116584 -6.5045615 -6.5045615 -6.5044972 -6.5044972 -5.7618627 -5.7618627 -3.3047333 -3.3047333 -3.2771299 -3.2771299 -3.2564346 -3.2564346 -1.5113179 -1.5113179 -1.5112105 -1.5112105 -1.5073107 -1.5073107 -1.5046471 -1.5046471 -1.5040203 -1.5040203 -1.5024719 -1.5024719 -1.5017383 -1.5017383 -1.4999997 -1.4999997 -1.4987197 -1.4987197 -1.4966349 -1.4966349 -0.1259367 -0.1259367 0.0367154 0.0367154 0.2581998 0.2581998 0.3443151 0.3443151 0.4165010 0.4165010 0.4537734 0.4537734 0.4684842 0.4684842 0.4951148 0.4951148 0.5535709 0.5535709 0.6439369 0.6439369 0.6705028 0.6705028 0.7794220 0.7794220 0.8785985 0.8785985 0.9752720 0.9752720 1.0432810 1.0432810 1.1546313 1.1546313 1.2389607 1.2389607 1.3923878 1.3923878 1.4467312 1.4467312 1.6204833 1.6204833 1.6346040 1.6346040 1.7166327 1.7166327 1.8323216 1.8323216 1.8518674 1.8518674 1.9180357 1.9180357 1.9639872 1.9639872 1.9898275 1.9898275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37170 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142004 -6.5142004 -6.5141840 -6.5141840 -6.5119854 -6.5119854 -6.5116584 -6.5116584 -6.5045615 -6.5045615 -6.5044972 -6.5044972 -5.7618628 -5.7618628 -3.3047318 -3.3047318 -3.2771301 -3.2771301 -3.2564347 -3.2564347 -1.5113215 -1.5113215 -1.5112082 -1.5112082 -1.5073078 -1.5073078 -1.5046436 -1.5046436 -1.5040169 -1.5040169 -1.5024824 -1.5024824 -1.5017395 -1.5017395 -1.5000053 -1.5000053 -1.4987203 -1.4987203 -1.4966352 -1.4966352 -0.1262957 -0.1262957 0.0366193 0.0366193 0.2585758 0.2585758 0.3440944 0.3440944 0.4166708 0.4166708 0.4537221 0.4537221 0.4686521 0.4686521 0.4951395 0.4951395 0.5535779 0.5535779 0.6439283 0.6439283 0.6706323 0.6706323 0.7797034 0.7797034 0.8783270 0.8783270 0.9753331 0.9753331 1.0434382 1.0434382 1.1551295 1.1551295 1.2395433 1.2395433 1.3923019 1.3923019 1.4464522 1.4464522 1.6202465 1.6202465 1.6350636 1.6350636 1.7169987 1.7169987 1.8323387 1.8323387 1.8513715 1.8513715 1.9178098 1.9178098 1.9635057 1.9635057 1.9892525 1.9892525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37115 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142002 -6.5142002 -6.5141838 -6.5141838 -6.5119855 -6.5119855 -6.5116584 -6.5116584 -6.5045615 -6.5045615 -6.5044973 -6.5044973 -5.7618629 -5.7618629 -3.3047303 -3.3047303 -3.2771302 -3.2771302 -3.2564349 -3.2564349 -1.5113253 -1.5113253 -1.5112058 -1.5112058 -1.5073049 -1.5073049 -1.5046400 -1.5046400 -1.5040135 -1.5040135 -1.5024929 -1.5024929 -1.5017406 -1.5017406 -1.5000109 -1.5000109 -1.4987210 -1.4987210 -1.4966354 -1.4966354 -0.1266546 -0.1266546 0.0365220 0.0365220 0.2589523 0.2589523 0.3438744 0.3438744 0.4168401 0.4168401 0.4536691 0.4536691 0.4688210 0.4688210 0.4951650 0.4951650 0.5535851 0.5535851 0.6439198 0.6439198 0.6707632 0.6707632 0.7799845 0.7799845 0.8780558 0.8780558 0.9753930 0.9753930 1.0436002 1.0436002 1.1556279 1.1556279 1.2401257 1.2401257 1.3922177 1.3922177 1.4461738 1.4461738 1.6200069 1.6200069 1.6355249 1.6355249 1.7173659 1.7173659 1.8323500 1.8323500 1.8508761 1.8508761 1.9175843 1.9175843 1.9630106 1.9630106 1.9886948 1.9886948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.37059 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5142001 -6.5141836 -6.5141836 -6.5119855 -6.5119855 -6.5116585 -6.5116585 -6.5045615 -6.5045615 -6.5044973 -6.5044973 -5.7618629 -5.7618629 -3.3047288 -3.3047288 -3.2771303 -3.2771303 -3.2564350 -3.2564350 -1.5113293 -1.5113293 -1.5112032 -1.5112032 -1.5073019 -1.5073019 -1.5046364 -1.5046364 -1.5040102 -1.5040102 -1.5025035 -1.5025035 -1.5017417 -1.5017417 -1.5000165 -1.5000165 -1.4987217 -1.4987217 -1.4966357 -1.4966357 -0.1270135 -0.1270135 0.0364234 0.0364234 0.2593294 0.2593294 0.3436553 0.3436553 0.4170090 0.4170090 0.4536143 0.4536143 0.4689909 0.4689909 0.4951911 0.4951911 0.5535928 0.5535928 0.6439111 0.6439111 0.6708955 0.6708955 0.7802654 0.7802654 0.8777848 0.8777848 0.9754518 0.9754518 1.0437669 1.0437669 1.1561266 1.1561266 1.2407077 1.2407077 1.3921352 1.3921352 1.4458958 1.4458958 1.6197647 1.6197647 1.6359876 1.6359876 1.7177343 1.7177343 1.8323551 1.8323551 1.8503818 1.8503818 1.9173592 1.9173592 1.9625019 1.9625019 1.9881547 1.9881547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.37004 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141999 -6.5141834 -6.5141834 -6.5119855 -6.5119855 -6.5116585 -6.5116585 -6.5045615 -6.5045615 -6.5044974 -6.5044974 -5.7618630 -5.7618630 -3.3047272 -3.3047272 -3.2771305 -3.2771305 -3.2564351 -3.2564351 -1.5113334 -1.5113334 -1.5112005 -1.5112005 -1.5072990 -1.5072990 -1.5046328 -1.5046328 -1.5040068 -1.5040068 -1.5025141 -1.5025141 -1.5017428 -1.5017428 -1.5000222 -1.5000222 -1.4987223 -1.4987223 -1.4966359 -1.4966359 -0.1273723 -0.1273723 0.0363237 0.0363237 0.2597071 0.2597071 0.3434371 0.3434371 0.4171775 0.4171775 0.4535579 0.4535579 0.4691618 0.4691618 0.4952179 0.4952179 0.5536008 0.5536008 0.6439025 0.6439025 0.6710292 0.6710292 0.7805460 0.7805460 0.8775140 0.8775140 0.9755094 0.9755094 1.0439383 1.0439383 1.1566254 1.1566254 1.2412895 1.2412895 1.3920544 1.3920544 1.4456183 1.4456183 1.6195201 1.6195201 1.6364514 1.6364514 1.7181039 1.7181039 1.8323537 1.8323537 1.8498889 1.8498889 1.9171345 1.9171345 1.9619798 1.9619798 1.9876322 1.9876322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 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= 0.00000 0.50000 0.36949 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141998 -6.5141998 -6.5141832 -6.5141832 -6.5119855 -6.5119855 -6.5116585 -6.5116585 -6.5045615 -6.5045615 -6.5044974 -6.5044974 -5.7618631 -5.7618631 -3.3047257 -3.3047257 -3.2771306 -3.2771306 -3.2564352 -3.2564352 -1.5113376 -1.5113376 -1.5111976 -1.5111976 -1.5072960 -1.5072960 -1.5046291 -1.5046291 -1.5040034 -1.5040034 -1.5025248 -1.5025248 -1.5017438 -1.5017438 -1.5000279 -1.5000279 -1.4987230 -1.4987230 -1.4966361 -1.4966361 -0.1277311 -0.1277311 0.0362227 0.0362227 0.2600852 0.2600852 0.3432198 0.3432198 0.4173455 0.4173455 0.4534998 0.4534998 0.4693337 0.4693337 0.4952454 0.4952454 0.5536092 0.5536092 0.6438938 0.6438938 0.6711643 0.6711643 0.7808263 0.7808263 0.8772435 0.8772435 0.9755659 0.9755659 1.0441145 1.0441145 1.1571245 1.1571245 1.2418709 1.2418709 1.3919754 1.3919754 1.4453413 1.4453413 1.6192734 1.6192734 1.6369161 1.6369161 1.7184748 1.7184748 1.8323452 1.8323452 1.8493978 1.8493978 1.9169101 1.9169101 1.9614445 1.9614445 1.9871271 1.9871271 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= 0.00000 0.50000 0.36894 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141997 -6.5141997 -6.5141830 -6.5141830 -6.5119855 -6.5119855 -6.5116585 -6.5116585 -6.5045615 -6.5045615 -6.5044975 -6.5044975 -5.7618632 -5.7618632 -3.3047241 -3.3047241 -3.2771308 -3.2771308 -3.2564354 -3.2564354 -1.5113420 -1.5113420 -1.5111947 -1.5111947 -1.5072930 -1.5072930 -1.5046255 -1.5046255 -1.5040000 -1.5040000 -1.5025355 -1.5025355 -1.5017449 -1.5017449 -1.5000335 -1.5000335 -1.4987237 -1.4987237 -1.4966364 -1.4966364 -0.1280898 -0.1280898 0.0361205 0.0361205 0.2604638 0.2604638 0.3430035 0.3430035 0.4175130 0.4175130 0.4534400 0.4534400 0.4695064 0.4695064 0.4952735 0.4952735 0.5536179 0.5536179 0.6438850 0.6438850 0.6713008 0.6713008 0.7811064 0.7811064 0.8769732 0.8769732 0.9756214 0.9756214 1.0442953 1.0442953 1.1576237 1.1576237 1.2424520 1.2424520 1.3918983 1.3918983 1.4450648 1.4450648 1.6190246 1.6190246 1.6373817 1.6373817 1.7188467 1.7188467 1.8323290 1.8323290 1.8489092 1.8489092 1.9166862 1.9166862 1.9608962 1.9608962 1.9866394 1.9866394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.36839 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141995 -6.5141995 -6.5141828 -6.5141828 -6.5119855 -6.5119855 -6.5116585 -6.5116585 -6.5045615 -6.5045615 -6.5044975 -6.5044975 -5.7618633 -5.7618633 -3.3047226 -3.3047226 -3.2771309 -3.2771309 -3.2564355 -3.2564355 -1.5113464 -1.5113464 -1.5111916 -1.5111916 -1.5072900 -1.5072900 -1.5046219 -1.5046219 -1.5039966 -1.5039966 -1.5025462 -1.5025462 -1.5017460 -1.5017460 -1.5000392 -1.5000392 -1.4987243 -1.4987243 -1.4966366 -1.4966366 -0.1284485 -0.1284485 0.0360172 0.0360172 0.2608427 0.2608427 0.3427882 0.3427882 0.4176801 0.4176801 0.4533788 0.4533788 0.4696800 0.4696800 0.4953024 0.4953024 0.5536271 0.5536271 0.6438762 0.6438762 0.6714387 0.6714387 0.7813861 0.7813861 0.8767032 0.8767032 0.9756758 0.9756758 1.0444807 1.0444807 1.1581230 1.1581230 1.2430328 1.2430328 1.3918229 1.3918229 1.4447888 1.4447888 1.6187741 1.6187741 1.6378479 1.6378479 1.7192198 1.7192198 1.8323046 1.8323046 1.8484235 1.8484235 1.9164626 1.9164626 1.9603352 1.9603352 1.9861688 1.9861688 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36784 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141994 -6.5141994 -6.5141825 -6.5141825 -6.5119855 -6.5119855 -6.5116585 -6.5116585 -6.5045615 -6.5045615 -6.5044976 -6.5044976 -5.7618634 -5.7618634 -3.3047210 -3.3047210 -3.2771311 -3.2771311 -3.2564356 -3.2564356 -1.5113510 -1.5113510 -1.5111885 -1.5111885 -1.5072870 -1.5072870 -1.5046182 -1.5046182 -1.5039931 -1.5039931 -1.5025570 -1.5025570 -1.5017470 -1.5017470 -1.5000449 -1.5000449 -1.4987250 -1.4987250 -1.4966368 -1.4966368 -0.1288070 -0.1288070 0.0359126 0.0359126 0.2612220 0.2612220 0.3425739 0.3425739 0.4178467 0.4178467 0.4533159 0.4533159 0.4698543 0.4698543 0.4953320 0.4953320 0.5536365 0.5536365 0.6438674 0.6438674 0.6715781 0.6715781 0.7816654 0.7816654 0.8764334 0.8764334 0.9757292 0.9757292 1.0446708 1.0446708 1.1586225 1.1586225 1.2436132 1.2436132 1.3917494 1.3917494 1.4445133 1.4445133 1.6185218 1.6185218 1.6383146 1.6383146 1.7195940 1.7195940 1.8322712 1.8322712 1.8479414 1.8479414 1.9162394 1.9162394 1.9597619 1.9597619 1.9857152 1.9857152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36729 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141992 -6.5141992 -6.5141823 -6.5141823 -6.5119856 -6.5119856 -6.5116585 -6.5116585 -6.5045615 -6.5045615 -6.5044976 -6.5044976 -5.7618635 -5.7618635 -3.3047195 -3.3047195 -3.2771312 -3.2771312 -3.2564358 -3.2564358 -1.5113556 -1.5113556 -1.5111853 -1.5111853 -1.5072840 -1.5072840 -1.5046145 -1.5046145 -1.5039897 -1.5039897 -1.5025679 -1.5025679 -1.5017480 -1.5017480 -1.5000506 -1.5000506 -1.4987256 -1.4987256 -1.4966371 -1.4966371 -0.1291655 -0.1291655 0.0358069 0.0358069 0.2616016 0.2616016 0.3423608 0.3423608 0.4180128 0.4180128 0.4532516 0.4532516 0.4700294 0.4700294 0.4953624 0.4953624 0.5536464 0.5536464 0.6438585 0.6438585 0.6717189 0.6717189 0.7819444 0.7819444 0.8761639 0.8761639 0.9757817 0.9757817 1.0448655 1.0448655 1.1591221 1.1591221 1.2441932 1.2441932 1.3916777 1.3916777 1.4442382 1.4442382 1.6182680 1.6182680 1.6387817 1.6387817 1.7199693 1.7199693 1.8322281 1.8322281 1.8474637 1.8474637 1.9160165 1.9160165 1.9591768 1.9591768 1.9852781 1.9852781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36674 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141991 -6.5141991 -6.5141821 -6.5141821 -6.5119856 -6.5119856 -6.5116586 -6.5116586 -6.5045615 -6.5045615 -6.5044977 -6.5044977 -5.7618636 -5.7618636 -3.3047179 -3.3047179 -3.2771313 -3.2771313 -3.2564359 -3.2564359 -1.5113603 -1.5113603 -1.5111821 -1.5111821 -1.5072810 -1.5072810 -1.5046108 -1.5046108 -1.5039862 -1.5039862 -1.5025788 -1.5025788 -1.5017491 -1.5017491 -1.5000564 -1.5000564 -1.4987263 -1.4987263 -1.4966373 -1.4966373 -0.1295239 -0.1295239 0.0357000 0.0357000 0.2619815 0.2619815 0.3421488 0.3421488 0.4181784 0.4181784 0.4531858 0.4531858 0.4702052 0.4702052 0.4953935 0.4953935 0.5536566 0.5536566 0.6438496 0.6438496 0.6718612 0.6718612 0.7822230 0.7822230 0.8758947 0.8758947 0.9758333 0.9758333 1.0450647 1.0450647 1.1596218 1.1596218 1.2447729 1.2447729 1.3916080 1.3916080 1.4439636 1.4439636 1.6180127 1.6180127 1.6392491 1.6392491 1.7203455 1.7203455 1.8321746 1.8321746 1.8469911 1.8469911 1.9157940 1.9157940 1.9585802 1.9585802 1.9848572 1.9848572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36619 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141989 -6.5141989 -6.5141819 -6.5141819 -6.5119856 -6.5119856 -6.5116586 -6.5116586 -6.5045615 -6.5045615 -6.5044978 -6.5044978 -5.7618636 -5.7618636 -3.3047163 -3.3047163 -3.2771315 -3.2771315 -3.2564360 -3.2564360 -1.5113650 -1.5113650 -1.5111788 -1.5111788 -1.5072779 -1.5072779 -1.5046071 -1.5046071 -1.5039827 -1.5039827 -1.5025897 -1.5025897 -1.5017501 -1.5017501 -1.5000621 -1.5000621 -1.4987270 -1.4987270 -1.4966375 -1.4966375 -0.1298822 -0.1298822 0.0355920 0.0355920 0.2623615 0.2623615 0.3419380 0.3419380 0.4183435 0.4183435 0.4531186 0.4531186 0.4703817 0.4703817 0.4954253 0.4954253 0.5536671 0.5536671 0.6438407 0.6438407 0.6720050 0.6720050 0.7825013 0.7825013 0.8756258 0.8756258 0.9758840 0.9758840 1.0452685 1.0452685 1.1601216 1.1601216 1.2453523 1.2453523 1.3915401 1.3915401 1.4436895 1.4436895 1.6177560 1.6177560 1.6397167 1.6397167 1.7207228 1.7207228 1.8321096 1.8321096 1.8465244 1.8465244 1.9155718 1.9155718 1.9579727 1.9579727 1.9844522 1.9844522 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36564 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141988 -6.5141988 -6.5141817 -6.5141817 -6.5119856 -6.5119856 -6.5116586 -6.5116586 -6.5045615 -6.5045615 -6.5044978 -6.5044978 -5.7618637 -5.7618637 -3.3047147 -3.3047147 -3.2771316 -3.2771316 -3.2564361 -3.2564361 -1.5113699 -1.5113699 -1.5111754 -1.5111754 -1.5072749 -1.5072749 -1.5046034 -1.5046034 -1.5039792 -1.5039792 -1.5026007 -1.5026007 -1.5017511 -1.5017511 -1.5000678 -1.5000678 -1.4987276 -1.4987276 -1.4966377 -1.4966377 -0.1302404 -0.1302404 0.0354828 0.0354828 0.2627417 0.2627417 0.3417284 0.3417284 0.4185081 0.4185081 0.4530499 0.4530499 0.4705587 0.4705587 0.4954579 0.4954579 0.5536780 0.5536780 0.6438317 0.6438317 0.6721503 0.6721503 0.7827791 0.7827791 0.8753572 0.8753572 0.9759339 0.9759339 1.0454768 1.0454768 1.1606215 1.1606215 1.2459312 1.2459312 1.3914742 1.3914742 1.4434159 1.4434159 1.6174980 1.6174980 1.6401845 1.6401845 1.7211011 1.7211011 1.8320323 1.8320323 1.8460646 1.8460646 1.9153499 1.9153499 1.9573548 1.9573548 1.9840626 1.9840626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36509 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141986 -6.5141986 -6.5141814 -6.5141814 -6.5119856 -6.5119856 -6.5116586 -6.5116586 -6.5045615 -6.5045615 -6.5044979 -6.5044979 -5.7618638 -5.7618638 -3.3047132 -3.3047132 -3.2771318 -3.2771318 -3.2564363 -3.2564363 -1.5113747 -1.5113747 -1.5111720 -1.5111720 -1.5072718 -1.5072718 -1.5045997 -1.5045997 -1.5039757 -1.5039757 -1.5026117 -1.5026117 -1.5017521 -1.5017521 -1.5000736 -1.5000736 -1.4987283 -1.4987283 -1.4966380 -1.4966380 -0.1305985 -0.1305985 0.0353724 0.0353724 0.2631221 0.2631221 0.3415201 0.3415201 0.4186722 0.4186722 0.4529799 0.4529799 0.4707363 0.4707363 0.4954913 0.4954913 0.5536892 0.5536892 0.6438227 0.6438227 0.6722970 0.6722970 0.7830565 0.7830565 0.8750889 0.8750889 0.9759830 0.9759830 1.0456896 1.0456896 1.1611214 1.1611214 1.2465097 1.2465097 1.3914102 1.3914102 1.4431428 1.4431428 1.6172387 1.6172387 1.6406523 1.6406523 1.7214803 1.7214803 1.8319416 1.8319416 1.8456127 1.8456127 1.9151283 1.9151283 1.9567271 1.9567271 1.9836878 1.9836878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36454 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141985 -6.5141985 -6.5141812 -6.5141812 -6.5119856 -6.5119856 -6.5116586 -6.5116586 -6.5045615 -6.5045615 -6.5044979 -6.5044979 -5.7618639 -5.7618639 -3.3047116 -3.3047116 -3.2771319 -3.2771319 -3.2564364 -3.2564364 -1.5113797 -1.5113797 -1.5111686 -1.5111686 -1.5072687 -1.5072687 -1.5045960 -1.5045960 -1.5039722 -1.5039722 -1.5026228 -1.5026228 -1.5017531 -1.5017531 -1.5000794 -1.5000794 -1.4987290 -1.4987290 -1.4966382 -1.4966382 -0.1309565 -0.1309565 0.0352610 0.0352610 0.2635024 0.2635024 0.3413132 0.3413132 0.4188357 0.4188357 0.4529085 0.4529085 0.4709145 0.4709145 0.4955254 0.4955254 0.5537008 0.5537008 0.6438137 0.6438137 0.6724452 0.6724452 0.7833334 0.7833334 0.8748208 0.8748208 0.9760313 0.9760313 1.0459069 1.0459069 1.1616213 1.1616213 1.2470879 1.2470879 1.3913483 1.3913483 1.4428702 1.4428702 1.6169783 1.6169783 1.6411201 1.6411201 1.7218604 1.7218604 1.8318363 1.8318363 1.8451698 1.8451698 1.9149070 1.9149070 1.9560902 1.9560902 1.9833275 1.9833275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.36399 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141983 -6.5141983 -6.5141810 -6.5141810 -6.5119856 -6.5119856 -6.5116586 -6.5116586 -6.5045614 -6.5045614 -6.5044980 -6.5044980 -5.7618640 -5.7618640 -3.3047100 -3.3047100 -3.2771321 -3.2771321 -3.2564365 -3.2564365 -1.5113846 -1.5113846 -1.5111651 -1.5111651 -1.5072656 -1.5072656 -1.5045922 -1.5045922 -1.5039687 -1.5039687 -1.5026339 -1.5026339 -1.5017541 -1.5017541 -1.5000852 -1.5000852 -1.4987296 -1.4987296 -1.4966384 -1.4966384 -0.1313144 -0.1313144 0.0351484 0.0351484 0.2638828 0.2638828 0.3411076 0.3411076 0.4189987 0.4189987 0.4528357 0.4528357 0.4710931 0.4710931 0.4955603 0.4955603 0.5537128 0.5537128 0.6438046 0.6438046 0.6725950 0.6725950 0.7836098 0.7836098 0.8745531 0.8745531 0.9760788 0.9760788 1.0461286 1.0461286 1.1621213 1.1621213 1.2476656 1.2476656 1.3912883 1.3912883 1.4425980 1.4425980 1.6167168 1.6167168 1.6415879 1.6415879 1.7222414 1.7222414 1.8317154 1.8317154 1.8447371 1.8447371 1.9146859 1.9146859 1.9554447 1.9554447 1.9829811 1.9829811 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36344 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141982 -6.5141982 -6.5141808 -6.5141808 -6.5119856 -6.5119856 -6.5116586 -6.5116586 -6.5045614 -6.5045614 -6.5044980 -6.5044980 -5.7618641 -5.7618641 -3.3047084 -3.3047084 -3.2771322 -3.2771322 -3.2564367 -3.2564367 -1.5113897 -1.5113897 -1.5111616 -1.5111616 -1.5072625 -1.5072625 -1.5045885 -1.5045885 -1.5039652 -1.5039652 -1.5026451 -1.5026451 -1.5017551 -1.5017551 -1.5000910 -1.5000910 -1.4987303 -1.4987303 -1.4966387 -1.4966387 -0.1316722 -0.1316722 0.0350346 0.0350346 0.2642632 0.2642632 0.3409034 0.3409034 0.4191612 0.4191612 0.4527617 0.4527617 0.4712721 0.4712721 0.4955961 0.4955961 0.5537250 0.5537250 0.6437955 0.6437955 0.6727463 0.6727463 0.7838858 0.7838858 0.8742857 0.8742857 0.9761257 0.9761257 1.0463547 1.0463547 1.1626212 1.1626212 1.2482429 1.2482429 1.3912304 1.3912304 1.4423264 1.4423264 1.6164543 1.6164543 1.6420556 1.6420556 1.7226233 1.7226233 1.8315776 1.8315776 1.8443156 1.8443156 1.9144651 1.9144651 1.9547912 1.9547912 1.9826480 1.9826480 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36289 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141980 -6.5141980 -6.5141806 -6.5141806 -6.5119857 -6.5119857 -6.5116587 -6.5116587 -6.5045614 -6.5045614 -6.5044981 -6.5044981 -5.7618642 -5.7618642 -3.3047068 -3.3047068 -3.2771324 -3.2771324 -3.2564368 -3.2564368 -1.5113947 -1.5113947 -1.5111580 -1.5111580 -1.5072594 -1.5072594 -1.5045847 -1.5045847 -1.5039616 -1.5039616 -1.5026562 -1.5026562 -1.5017561 -1.5017561 -1.5000968 -1.5000968 -1.4987309 -1.4987309 -1.4966389 -1.4966389 -0.1320299 -0.1320299 0.0349198 0.0349198 0.2646434 0.2646434 0.3407007 0.3407007 0.4193231 0.4193231 0.4526864 0.4526864 0.4714516 0.4714516 0.4956326 0.4956326 0.5537376 0.5537376 0.6437864 0.6437864 0.6728991 0.6728991 0.7841612 0.7841612 0.8740186 0.8740186 0.9761720 0.9761720 1.0465851 1.0465851 1.1631211 1.1631211 1.2488198 1.2488198 1.3911745 1.3911745 1.4420552 1.4420552 1.6161908 1.6161908 1.6425232 1.6425232 1.7230060 1.7230060 1.8314216 1.8314216 1.8439066 1.8439066 1.9142445 1.9142445 1.9541304 1.9541304 1.9823278 1.9823278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 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= 0.00000 0.50000 0.36233 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141979 -6.5141979 -6.5141803 -6.5141803 -6.5119857 -6.5119857 -6.5116587 -6.5116587 -6.5045614 -6.5045614 -6.5044981 -6.5044981 -5.7618643 -5.7618643 -3.3047052 -3.3047052 -3.2771325 -3.2771325 -3.2564369 -3.2564369 -1.5113998 -1.5113998 -1.5111544 -1.5111544 -1.5072563 -1.5072563 -1.5045809 -1.5045809 -1.5039581 -1.5039581 -1.5026675 -1.5026675 -1.5017571 -1.5017571 -1.5001026 -1.5001026 -1.4987316 -1.4987316 -1.4966391 -1.4966391 -0.1323874 -0.1323874 0.0348039 0.0348039 0.2650235 0.2650235 0.3404995 0.3404995 0.4194844 0.4194844 0.4526099 0.4526099 0.4716314 0.4716314 0.4956699 0.4956699 0.5537506 0.5537506 0.6437772 0.6437772 0.6730534 0.6730534 0.7844362 0.7844362 0.8737518 0.8737518 0.9762176 0.9762176 1.0468199 1.0468199 1.1636210 1.1636210 1.2493963 1.2493963 1.3911207 1.3911207 1.4417845 1.4417845 1.6159263 1.6159263 1.6429905 1.6429905 1.7233895 1.7233895 1.8312463 1.8312463 1.8435113 1.8435113 1.9140242 1.9140242 1.9534628 1.9534628 1.9820199 1.9820199 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= 0.00000 0.50000 0.36178 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141977 -6.5141977 -6.5141801 -6.5141801 -6.5119857 -6.5119857 -6.5116587 -6.5116587 -6.5045614 -6.5045614 -6.5044982 -6.5044982 -5.7618644 -5.7618644 -3.3047036 -3.3047036 -3.2771327 -3.2771327 -3.2564371 -3.2564371 -1.5114050 -1.5114050 -1.5111508 -1.5111508 -1.5072531 -1.5072531 -1.5045772 -1.5045772 -1.5039545 -1.5039545 -1.5026787 -1.5026787 -1.5017580 -1.5017580 -1.5001084 -1.5001084 -1.4987323 -1.4987323 -1.4966394 -1.4966394 -0.1327448 -0.1327448 0.0346869 0.0346869 0.2654033 0.2654033 0.3402999 0.3402999 0.4196452 0.4196452 0.4525321 0.4525321 0.4718115 0.4718115 0.4957081 0.4957081 0.5537639 0.5537639 0.6437680 0.6437680 0.6732093 0.6732093 0.7847105 0.7847105 0.8734853 0.8734853 0.9762627 0.9762627 1.0470590 1.0470590 1.1641208 1.1641208 1.2499723 1.2499723 1.3910690 1.3910690 1.4415144 1.4415144 1.6156610 1.6156610 1.6434577 1.6434577 1.7237738 1.7237738 1.8310504 1.8310504 1.8431310 1.8431310 1.9138040 1.9138040 1.9527890 1.9527890 1.9817237 1.9817237 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)) : 0.070 4858.120 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= 0.00000 0.50000 0.36123 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141976 -6.5141976 -6.5141799 -6.5141799 -6.5119857 -6.5119857 -6.5116587 -6.5116587 -6.5045614 -6.5045614 -6.5044982 -6.5044982 -5.7618644 -5.7618644 -3.3047020 -3.3047020 -3.2771328 -3.2771328 -3.2564372 -3.2564372 -1.5114102 -1.5114102 -1.5111472 -1.5111472 -1.5072500 -1.5072500 -1.5045734 -1.5045734 -1.5039509 -1.5039509 -1.5026901 -1.5026901 -1.5017590 -1.5017590 -1.5001142 -1.5001142 -1.4987329 -1.4987329 -1.4966396 -1.4966396 -0.1331021 -0.1331021 0.0345688 0.0345688 0.2657829 0.2657829 0.3401019 0.3401019 0.4198054 0.4198054 0.4524532 0.4524532 0.4719920 0.4719920 0.4957471 0.4957471 0.5537775 0.5537775 0.6437588 0.6437588 0.6733668 0.6733668 0.7849843 0.7849843 0.8732192 0.8732192 0.9763073 0.9763073 1.0473024 1.0473024 1.1646206 1.1646206 1.2505478 1.2505478 1.3910194 1.3910194 1.4412447 1.4412447 1.6153948 1.6153948 1.6439245 1.6439245 1.7241588 1.7241588 1.8308328 1.8308328 1.8427666 1.8427666 1.9135840 1.9135840 1.9521098 1.9521098 1.9814387 1.9814387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.36068 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141974 -6.5141974 -6.5141797 -6.5141797 -6.5119857 -6.5119857 -6.5116587 -6.5116587 -6.5045614 -6.5045614 -6.5044983 -6.5044983 -5.7618645 -5.7618645 -3.3047003 -3.3047003 -3.2771330 -3.2771330 -3.2564373 -3.2564373 -1.5114154 -1.5114154 -1.5111435 -1.5111435 -1.5072468 -1.5072468 -1.5045695 -1.5045695 -1.5039473 -1.5039473 -1.5027014 -1.5027014 -1.5017600 -1.5017600 -1.5001201 -1.5001201 -1.4987336 -1.4987336 -1.4966398 -1.4966398 -0.1334592 -0.1334592 0.0344496 0.0344496 0.2661621 0.2661621 0.3399056 0.3399056 0.4199651 0.4199651 0.4523730 0.4523730 0.4721727 0.4721727 0.4957870 0.4957870 0.5537914 0.5537914 0.6437496 0.6437496 0.6735258 0.6735258 0.7852576 0.7852576 0.8729534 0.8729534 0.9763514 0.9763514 1.0475500 1.0475500 1.1651202 1.1651202 1.2511229 1.2511229 1.3909720 1.3909720 1.4409755 1.4409755 1.6151277 1.6151277 1.6443911 1.6443911 1.7245445 1.7245445 1.8305925 1.8305925 1.8424192 1.8424192 1.9133641 1.9133641 1.9514257 1.9514257 1.9811645 1.9811645 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.36013 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141973 -6.5141794 -6.5141794 -6.5119857 -6.5119857 -6.5116587 -6.5116587 -6.5045614 -6.5045614 -6.5044983 -6.5044983 -5.7618646 -5.7618646 -3.3046987 -3.3046987 -3.2771331 -3.2771331 -3.2564375 -3.2564375 -1.5114207 -1.5114207 -1.5111398 -1.5111398 -1.5072436 -1.5072436 -1.5045657 -1.5045657 -1.5039437 -1.5039437 -1.5027128 -1.5027128 -1.5017609 -1.5017609 -1.5001259 -1.5001259 -1.4987342 -1.4987342 -1.4966400 -1.4966400 -0.1338163 -0.1338163 0.0343294 0.0343294 0.2665410 0.2665410 0.3397111 0.3397111 0.4201241 0.4201241 0.4522917 0.4522917 0.4723536 0.4723536 0.4958277 0.4958277 0.5538057 0.5538057 0.6437404 0.6437404 0.6736864 0.6736864 0.7855302 0.7855302 0.8726880 0.8726880 0.9763951 0.9763951 1.0478019 1.0478019 1.1656198 1.1656198 1.2516975 1.2516975 1.3909267 1.3909267 1.4407067 1.4407067 1.6148599 1.6148599 1.6448574 1.6448574 1.7249309 1.7249309 1.8303286 1.8303286 1.8420897 1.8420897 1.9131443 1.9131443 1.9507373 1.9507373 1.9809004 1.9809004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35958 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141972 -6.5141972 -6.5141792 -6.5141792 -6.5119887 -6.5119887 -6.5116606 -6.5116606 -6.5045626 -6.5045626 -6.5045007 -6.5045007 -5.7618647 -5.7618647 -3.3046971 -3.3046971 -3.2771346 -3.2771346 -3.2564378 -3.2564378 -1.5114359 -1.5114359 -1.5111385 -1.5111385 -1.5072421 -1.5072421 -1.5045715 -1.5045715 -1.5039441 -1.5039441 -1.5027657 -1.5027657 -1.5017910 -1.5017910 -1.5001680 -1.5001680 -1.4988072 -1.4988072 -1.4966547 -1.4966547 -0.1341732 -0.1341732 0.0342070 0.0342070 0.2669178 0.2669178 0.3395146 0.3395146 0.4202825 0.4202825 0.4522083 0.4522083 0.4725344 0.4725344 0.4958658 0.4958658 0.5538173 0.5538173 0.6437206 0.6437206 0.6738443 0.6738443 0.7858005 0.7858005 0.8724227 0.8724227 0.9764381 0.9764381 1.0480568 1.0480568 1.1661180 1.1661180 1.2522670 1.2522670 1.3908562 1.3908562 1.4404262 1.4404262 1.6145704 1.6145704 1.6453118 1.6453118 1.7252711 1.7252711 1.8300260 1.8300260 1.8417338 1.8417338 1.9128946 1.9128946 1.9500357 1.9500357 1.9806234 1.9806234 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= 0.00000 0.50000 0.35903 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141970 -6.5141970 -6.5141790 -6.5141790 -6.5119887 -6.5119887 -6.5116606 -6.5116606 -6.5045626 -6.5045626 -6.5045007 -6.5045007 -5.7618648 -5.7618648 -3.3046955 -3.3046955 -3.2771347 -3.2771347 -3.2564380 -3.2564380 -1.5114413 -1.5114413 -1.5111348 -1.5111348 -1.5072388 -1.5072388 -1.5045677 -1.5045677 -1.5039405 -1.5039405 -1.5027770 -1.5027770 -1.5017922 -1.5017922 -1.5001738 -1.5001738 -1.4988080 -1.4988080 -1.4966549 -1.4966549 -0.1345299 -0.1345299 0.0340847 0.0340847 0.2672957 0.2672957 0.3393237 0.3393237 0.4204404 0.4204404 0.4521247 0.4521247 0.4727157 0.4727157 0.4959083 0.4959083 0.5538322 0.5538322 0.6437113 0.6437113 0.6740081 0.6740081 0.7860719 0.7860719 0.8721579 0.8721579 0.9764811 0.9764811 1.0483169 1.0483169 1.1666172 1.1666172 1.2528406 1.2528406 1.3908153 1.3908153 1.4401586 1.4401586 1.6143012 1.6143012 1.6457772 1.6457772 1.7256589 1.7256589 1.8297144 1.8297144 1.8414403 1.8414403 1.9126752 1.9126752 1.9493405 1.9493405 1.9803782 1.9803782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35848 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141969 -6.5141969 -6.5141788 -6.5141788 -6.5119888 -6.5119888 -6.5116606 -6.5116606 -6.5045626 -6.5045626 -6.5045008 -6.5045008 -5.7618649 -5.7618649 -3.3046938 -3.3046938 -3.2771349 -3.2771349 -3.2564381 -3.2564381 -1.5114467 -1.5114467 -1.5111310 -1.5111310 -1.5072356 -1.5072356 -1.5045639 -1.5045639 -1.5039368 -1.5039368 -1.5027884 -1.5027884 -1.5017933 -1.5017933 -1.5001795 -1.5001795 -1.4988088 -1.4988088 -1.4966551 -1.4966551 -0.1348865 -0.1348865 0.0339613 0.0339613 0.2676729 0.2676729 0.3391347 0.3391347 0.4205977 0.4205977 0.4520401 0.4520401 0.4728970 0.4728970 0.4959516 0.4959516 0.5538474 0.5538474 0.6437020 0.6437020 0.6741736 0.6741736 0.7863426 0.7863426 0.8718936 0.8718936 0.9765237 0.9765237 1.0485812 1.0485812 1.1671163 1.1671163 1.2534137 1.2534137 1.3907766 1.3907766 1.4398915 1.4398915 1.6140313 1.6140313 1.6462422 1.6462422 1.7260473 1.7260473 1.8293778 1.8293778 1.8411659 1.8411659 1.9124557 1.9124557 1.9486426 1.9486426 1.9801417 1.9801417 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= 0.00000 0.50000 0.35793 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141967 -6.5141967 -6.5141785 -6.5141785 -6.5119888 -6.5119888 -6.5116606 -6.5116606 -6.5045626 -6.5045626 -6.5045008 -6.5045008 -5.7618650 -5.7618650 -3.3046922 -3.3046922 -3.2771350 -3.2771350 -3.2564382 -3.2564382 -1.5114521 -1.5114521 -1.5111272 -1.5111272 -1.5072323 -1.5072323 -1.5045600 -1.5045600 -1.5039331 -1.5039331 -1.5027998 -1.5027998 -1.5017944 -1.5017944 -1.5001853 -1.5001853 -1.4988096 -1.4988096 -1.4966553 -1.4966553 -0.1352429 -0.1352429 0.0338369 0.0338369 0.2680495 0.2680495 0.3389477 0.3389477 0.4207544 0.4207544 0.4519544 0.4519544 0.4730785 0.4730785 0.4959958 0.4959958 0.5538629 0.5538629 0.6436927 0.6436927 0.6743407 0.6743407 0.7866126 0.7866126 0.8716295 0.8716295 0.9765661 0.9765661 1.0488495 1.0488495 1.1676153 1.1676153 1.2539863 1.2539863 1.3907402 1.3907402 1.4396248 1.4396248 1.6137607 1.6137607 1.6467067 1.6467067 1.7264363 1.7264363 1.8290161 1.8290161 1.8409107 1.8409107 1.9122363 1.9122363 1.9479427 1.9479427 1.9799135 1.9799135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35738 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141965 -6.5141965 -6.5141783 -6.5141783 -6.5119888 -6.5119888 -6.5116606 -6.5116606 -6.5045626 -6.5045626 -6.5045009 -6.5045009 -5.7618651 -5.7618651 -3.3046905 -3.3046905 -3.2771352 -3.2771352 -3.2564384 -3.2564384 -1.5114575 -1.5114575 -1.5111234 -1.5111234 -1.5072291 -1.5072291 -1.5045562 -1.5045562 -1.5039295 -1.5039295 -1.5028112 -1.5028112 -1.5017955 -1.5017955 -1.5001911 -1.5001911 -1.4988104 -1.4988104 -1.4966555 -1.4966555 -0.1355991 -0.1355991 0.0337114 0.0337114 0.2684254 0.2684254 0.3387627 0.3387627 0.4209105 0.4209105 0.4518676 0.4518676 0.4732600 0.4732600 0.4960409 0.4960409 0.5538787 0.5538787 0.6436834 0.6436834 0.6745094 0.6745094 0.7868819 0.7868819 0.8713659 0.8713659 0.9766083 0.9766083 1.0491219 1.0491219 1.1681140 1.1681140 1.2545583 1.2545583 1.3907061 1.3907061 1.4393586 1.4393586 1.6134894 1.6134894 1.6471708 1.6471708 1.7268258 1.7268258 1.8286297 1.8286297 1.8406744 1.8406744 1.9120168 1.9120168 1.9472412 1.9472412 1.9796931 1.9796931 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)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35683 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141964 -6.5141964 -6.5141781 -6.5141781 -6.5119888 -6.5119888 -6.5116606 -6.5116606 -6.5045626 -6.5045626 -6.5045009 -6.5045009 -5.7618652 -5.7618652 -3.3046889 -3.3046889 -3.2771353 -3.2771353 -3.2564385 -3.2564385 -1.5114630 -1.5114630 -1.5111196 -1.5111196 -1.5072258 -1.5072258 -1.5045523 -1.5045523 -1.5039258 -1.5039258 -1.5028227 -1.5028227 -1.5017966 -1.5017966 -1.5001970 -1.5001970 -1.4988112 -1.4988112 -1.4966557 -1.4966557 -0.1359552 -0.1359552 0.0335850 0.0335850 0.2688004 0.2688004 0.3385799 0.3385799 0.4210660 0.4210660 0.4517799 0.4517799 0.4734415 0.4734415 0.4960869 0.4960869 0.5538948 0.5538948 0.6436740 0.6436740 0.6746797 0.6746797 0.7871505 0.7871505 0.8711026 0.8711026 0.9766504 0.9766504 1.0493982 1.0493982 1.1686125 1.1686125 1.2551298 1.2551298 1.3906743 1.3906743 1.4390930 1.4390930 1.6132176 1.6132176 1.6476344 1.6476344 1.7272158 1.7272158 1.8282190 1.8282190 1.8404566 1.8404566 1.9117972 1.9117972 1.9465386 1.9465386 1.9794802 1.9794802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35628 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141962 -6.5141962 -6.5141779 -6.5141779 -6.5119888 -6.5119888 -6.5116607 -6.5116607 -6.5045626 -6.5045626 -6.5045010 -6.5045010 -5.7618653 -5.7618653 -3.3046872 -3.3046872 -3.2771355 -3.2771355 -3.2564386 -3.2564386 -1.5114685 -1.5114685 -1.5111157 -1.5111157 -1.5072225 -1.5072225 -1.5045485 -1.5045485 -1.5039220 -1.5039220 -1.5028342 -1.5028342 -1.5017977 -1.5017977 -1.5002028 -1.5002028 -1.4988120 -1.4988120 -1.4966559 -1.4966559 -0.1363111 -0.1363111 0.0334575 0.0334575 0.2691746 0.2691746 0.3383992 0.3383992 0.4212209 0.4212209 0.4516911 0.4516911 0.4736229 0.4736229 0.4961339 0.4961339 0.5539113 0.5539113 0.6436647 0.6436647 0.6748517 0.6748517 0.7874183 0.7874183 0.8708397 0.8708397 0.9766923 0.9766923 1.0496785 1.0496785 1.1691108 1.1691108 1.2557008 1.2557008 1.3906449 1.3906449 1.4388278 1.4388278 1.6129452 1.6129452 1.6480974 1.6480974 1.7276063 1.7276063 1.8277845 1.8277845 1.8402566 1.8402566 1.9115775 1.9115775 1.9458354 1.9458354 1.9792744 1.9792744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35573 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141961 -6.5141961 -6.5141776 -6.5141776 -6.5119888 -6.5119888 -6.5116607 -6.5116607 -6.5045626 -6.5045626 -6.5045010 -6.5045010 -5.7618654 -5.7618654 -3.3046856 -3.3046856 -3.2771356 -3.2771356 -3.2564388 -3.2564388 -1.5114740 -1.5114740 -1.5111118 -1.5111118 -1.5072192 -1.5072192 -1.5045446 -1.5045446 -1.5039183 -1.5039183 -1.5028458 -1.5028458 -1.5017988 -1.5017988 -1.5002086 -1.5002086 -1.4988128 -1.4988128 -1.4966561 -1.4966561 -0.1366669 -0.1366669 0.0333291 0.0333291 0.2695478 0.2695478 0.3382208 0.3382208 0.4213751 0.4213751 0.4516013 0.4516013 0.4738044 0.4738044 0.4961817 0.4961817 0.5539280 0.5539280 0.6436553 0.6436553 0.6750254 0.6750254 0.7876854 0.7876854 0.8705772 0.8705772 0.9767341 0.9767341 1.0499628 1.0499628 1.1696088 1.1696088 1.2562712 1.2562712 1.3906179 1.3906179 1.4385632 1.4385632 1.6126721 1.6126721 1.6485600 1.6485600 1.7279972 1.7279972 1.8273272 1.8273272 1.8400735 1.8400735 1.9113576 1.9113576 1.9451321 1.9451321 1.9790751 1.9790751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35518 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141959 -6.5141959 -6.5141774 -6.5141774 -6.5119888 -6.5119888 -6.5116607 -6.5116607 -6.5045626 -6.5045626 -6.5045011 -6.5045011 -5.7618655 -5.7618655 -3.3046839 -3.3046839 -3.2771358 -3.2771358 -3.2564389 -3.2564389 -1.5114796 -1.5114796 -1.5111079 -1.5111079 -1.5072159 -1.5072159 -1.5045407 -1.5045407 -1.5039146 -1.5039146 -1.5028574 -1.5028574 -1.5017998 -1.5017998 -1.5002145 -1.5002145 -1.4988136 -1.4988136 -1.4966563 -1.4966563 -0.1370224 -0.1370224 0.0331997 0.0331997 0.2699200 0.2699200 0.3380447 0.3380447 0.4215288 0.4215288 0.4515106 0.4515106 0.4739858 0.4739858 0.4962305 0.4962305 0.5539451 0.5539451 0.6436460 0.6436460 0.6752007 0.6752007 0.7879517 0.7879517 0.8703151 0.8703151 0.9767760 0.9767760 1.0502510 1.0502510 1.1701066 1.1701066 1.2568410 1.2568410 1.3905932 1.3905932 1.4382990 1.4382990 1.6123986 1.6123986 1.6490220 1.6490220 1.7283885 1.7283885 1.8268479 1.8268479 1.8399065 1.8399065 1.9111375 1.9111375 1.9444291 1.9444291 1.9788822 1.9788822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35463 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141958 -6.5141958 -6.5141772 -6.5141772 -6.5119888 -6.5119888 -6.5116607 -6.5116607 -6.5045626 -6.5045626 -6.5045011 -6.5045011 -5.7618656 -5.7618656 -3.3046822 -3.3046822 -3.2771360 -3.2771360 -3.2564391 -3.2564391 -1.5114852 -1.5114852 -1.5111040 -1.5111040 -1.5072126 -1.5072126 -1.5045368 -1.5045368 -1.5039108 -1.5039108 -1.5028690 -1.5028690 -1.5018009 -1.5018009 -1.5002203 -1.5002203 -1.4988144 -1.4988144 -1.4966565 -1.4966565 -0.1373778 -0.1373778 0.0330693 0.0330693 0.2702911 0.2702911 0.3378709 0.3378709 0.4216818 0.4216818 0.4514189 0.4514189 0.4741670 0.4741670 0.4962802 0.4962802 0.5539624 0.5539624 0.6436366 0.6436366 0.6753778 0.6753778 0.7882172 0.7882172 0.8700534 0.8700534 0.9768178 0.9768178 1.0505430 1.0505430 1.1706040 1.1706040 1.2574103 1.2574103 1.3905709 1.3905709 1.4380353 1.4380353 1.6121245 1.6121245 1.6494834 1.6494834 1.7287802 1.7287802 1.8263477 1.8263477 1.8397546 1.8397546 1.9109171 1.9109171 1.9437269 1.9437269 1.9786952 1.9786952 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35407 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141980 -6.5141980 -6.5141777 -6.5141777 -6.5119920 -6.5119920 -6.5116654 -6.5116654 -6.5045633 -6.5045633 -6.5045083 -6.5045083 -5.7618657 -5.7618657 -3.3046809 -3.3046809 -3.2771366 -3.2771366 -3.2564395 -3.2564395 -1.5115325 -1.5115325 -1.5111150 -1.5111150 -1.5072488 -1.5072488 -1.5045571 -1.5045571 -1.5039333 -1.5039333 -1.5028913 -1.5028913 -1.5018112 -1.5018112 -1.5003320 -1.5003320 -1.4988198 -1.4988198 -1.4966960 -1.4966960 -0.1377332 -0.1377332 0.0329376 0.0329376 0.2706606 0.2706606 0.3376993 0.3376993 0.4218333 0.4218333 0.4513261 0.4513261 0.4743470 0.4743470 0.4963277 0.4963277 0.5539791 0.5539791 0.6436261 0.6436261 0.6755482 0.6755482 0.7884819 0.7884819 0.8697912 0.8697912 0.9768587 0.9768587 1.0508388 1.0508388 1.1710975 1.1710975 1.2579741 1.2579741 1.3905405 1.3905405 1.4377708 1.4377708 1.6118488 1.6118488 1.6499273 1.6499273 1.7291058 1.7291058 1.8257912 1.8257912 1.8395797 1.8395797 1.9106623 1.9106623 1.9430065 1.9430065 1.9785001 1.9785001 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= 0.00000 0.50000 0.35352 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141978 -6.5141978 -6.5141775 -6.5141775 -6.5119920 -6.5119920 -6.5116654 -6.5116654 -6.5045633 -6.5045633 -6.5045084 -6.5045084 -5.7618658 -5.7618658 -3.3046792 -3.3046792 -3.2771367 -3.2771367 -3.2564397 -3.2564397 -1.5115381 -1.5115381 -1.5111112 -1.5111112 -1.5072454 -1.5072454 -1.5045532 -1.5045532 -1.5039295 -1.5039295 -1.5029030 -1.5029030 -1.5018122 -1.5018122 -1.5003381 -1.5003381 -1.4988206 -1.4988206 -1.4966962 -1.4966962 -0.1380882 -0.1380882 0.0328053 0.0328053 0.2710292 0.2710292 0.3375305 0.3375305 0.4219851 0.4219851 0.4512326 0.4512326 0.4745279 0.4745279 0.4963793 0.4963793 0.5539970 0.5539970 0.6436167 0.6436167 0.6757286 0.6757286 0.7887457 0.7887457 0.8695302 0.8695302 0.9769007 0.9769007 1.0511384 1.0511384 1.1715943 1.1715943 1.2585423 1.2585423 1.3905231 1.3905231 1.4375082 1.4375082 1.6115738 1.6115738 1.6503874 1.6503874 1.7294982 1.7294982 1.8252509 1.8252509 1.8394557 1.8394557 1.9104417 1.9104417 1.9423072 1.9423072 1.9783240 1.9783240 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35297 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141977 -6.5141977 -6.5141773 -6.5141773 -6.5119920 -6.5119920 -6.5116654 -6.5116654 -6.5045633 -6.5045633 -6.5045084 -6.5045084 -5.7618659 -5.7618659 -3.3046775 -3.3046775 -3.2771369 -3.2771369 -3.2564398 -3.2564398 -1.5115437 -1.5115437 -1.5111073 -1.5111073 -1.5072420 -1.5072420 -1.5045493 -1.5045493 -1.5039257 -1.5039257 -1.5029148 -1.5029148 -1.5018132 -1.5018132 -1.5003442 -1.5003442 -1.4988214 -1.4988214 -1.4966965 -1.4966965 -0.1384430 -0.1384430 0.0326720 0.0326720 0.2713965 0.2713965 0.3373644 0.3373644 0.4221362 0.4221362 0.4511382 0.4511382 0.4747087 0.4747087 0.4964318 0.4964318 0.5540153 0.5540153 0.6436074 0.6436074 0.6759108 0.6759108 0.7890087 0.7890087 0.8692697 0.8692697 0.9769429 0.9769429 1.0514418 1.0514418 1.1720908 1.1720908 1.2591098 1.2591098 1.3905082 1.3905082 1.4372460 1.4372460 1.6112983 1.6112983 1.6508469 1.6508469 1.7298909 1.7298909 1.8246927 1.8246927 1.8393436 1.8393436 1.9102206 1.9102206 1.9416099 1.9416099 1.9781528 1.9781528 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35242 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141975 -6.5141975 -6.5141770 -6.5141770 -6.5119920 -6.5119920 -6.5116655 -6.5116655 -6.5045633 -6.5045633 -6.5045085 -6.5045085 -5.7618660 -5.7618660 -3.3046758 -3.3046758 -3.2771370 -3.2771370 -3.2564399 -3.2564399 -1.5115494 -1.5115494 -1.5111035 -1.5111035 -1.5072386 -1.5072386 -1.5045454 -1.5045454 -1.5039219 -1.5039219 -1.5029267 -1.5029267 -1.5018142 -1.5018142 -1.5003503 -1.5003503 -1.4988222 -1.4988222 -1.4966968 -1.4966968 -0.1387976 -0.1387976 0.0325378 0.0325378 0.2717623 0.2717623 0.3372009 0.3372009 0.4222867 0.4222867 0.4510428 0.4510428 0.4748892 0.4748892 0.4964853 0.4964853 0.5540337 0.5540337 0.6435980 0.6435980 0.6760946 0.6760946 0.7892708 0.7892708 0.8690096 0.8690096 0.9769853 0.9769853 1.0517490 1.0517490 1.1725869 1.1725869 1.2596767 1.2596767 1.3904959 1.3904959 1.4369844 1.4369844 1.6110223 1.6110223 1.6513058 1.6513058 1.7302838 1.7302838 1.8241177 1.8241177 1.8392424 1.8392424 1.9099991 1.9099991 1.9409149 1.9409149 1.9779863 1.9779863 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35187 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141973 -6.5141768 -6.5141768 -6.5119920 -6.5119920 -6.5116655 -6.5116655 -6.5045633 -6.5045633 -6.5045086 -6.5045086 -5.7618661 -5.7618661 -3.3046741 -3.3046741 -3.2771372 -3.2771372 -3.2564401 -3.2564401 -1.5115551 -1.5115551 -1.5110996 -1.5110996 -1.5072351 -1.5072351 -1.5045414 -1.5045414 -1.5039180 -1.5039180 -1.5029386 -1.5029386 -1.5018152 -1.5018152 -1.5003565 -1.5003565 -1.4988230 -1.4988230 -1.4966971 -1.4966971 -0.1391521 -0.1391521 0.0324026 0.0324026 0.2721266 0.2721266 0.3370402 0.3370402 0.4224365 0.4224365 0.4509467 0.4509467 0.4750695 0.4750695 0.4965398 0.4965398 0.5540525 0.5540525 0.6435887 0.6435887 0.6762802 0.6762802 0.7895321 0.7895321 0.8687500 0.8687500 0.9770280 0.9770280 1.0520598 1.0520598 1.1730827 1.1730827 1.2602430 1.2602430 1.3904860 1.3904860 1.4367232 1.4367232 1.6107458 1.6107458 1.6517640 1.6517640 1.7306770 1.7306770 1.8235269 1.8235269 1.8391510 1.8391510 1.9097770 1.9097770 1.9402226 1.9402226 1.9778243 1.9778243 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35132 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141972 -6.5141972 -6.5141765 -6.5141765 -6.5119920 -6.5119920 -6.5116655 -6.5116655 -6.5045633 -6.5045633 -6.5045086 -6.5045086 -5.7618662 -5.7618662 -3.3046724 -3.3046724 -3.2771374 -3.2771374 -3.2564402 -3.2564402 -1.5115608 -1.5115608 -1.5110956 -1.5110956 -1.5072317 -1.5072317 -1.5045375 -1.5045375 -1.5039142 -1.5039142 -1.5029505 -1.5029505 -1.5018162 -1.5018162 -1.5003626 -1.5003626 -1.4988238 -1.4988238 -1.4966974 -1.4966974 -0.1395063 -0.1395063 0.0322666 0.0322666 0.2724893 0.2724893 0.3368824 0.3368824 0.4225857 0.4225857 0.4508496 0.4508496 0.4752495 0.4752495 0.4965953 0.4965953 0.5540716 0.5540716 0.6435794 0.6435794 0.6764676 0.6764676 0.7897924 0.7897924 0.8684907 0.8684907 0.9770709 0.9770709 1.0523742 1.0523742 1.1735780 1.1735780 1.2608086 1.2608086 1.3904788 1.3904788 1.4364626 1.4364626 1.6104690 1.6104690 1.6522215 1.6522215 1.7310703 1.7310703 1.8229211 1.8229211 1.8390688 1.8390688 1.9095542 1.9095542 1.9395332 1.9395332 1.9776664 1.9776664 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35077 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141970 -6.5141970 -6.5141763 -6.5141763 -6.5119920 -6.5119920 -6.5116655 -6.5116655 -6.5045633 -6.5045633 -6.5045087 -6.5045087 -5.7618663 -5.7618663 -3.3046707 -3.3046707 -3.2771375 -3.2771375 -3.2564404 -3.2564404 -1.5115665 -1.5115665 -1.5110917 -1.5110917 -1.5072282 -1.5072282 -1.5045335 -1.5045335 -1.5039103 -1.5039103 -1.5029624 -1.5029624 -1.5018172 -1.5018172 -1.5003687 -1.5003687 -1.4988246 -1.4988246 -1.4966977 -1.4966977 -0.1398603 -0.1398603 0.0321296 0.0321296 0.2728503 0.2728503 0.3367274 0.3367274 0.4227343 0.4227343 0.4507518 0.4507518 0.4754292 0.4754292 0.4966517 0.4966517 0.5540909 0.5540909 0.6435701 0.6435701 0.6766567 0.6766567 0.7900517 0.7900517 0.8682319 0.8682319 0.9771142 0.9771142 1.0526923 1.0526923 1.1740729 1.1740729 1.2613737 1.2613737 1.3904741 1.3904741 1.4362025 1.4362025 1.6101917 1.6101917 1.6526783 1.6526783 1.7314638 1.7314638 1.8223012 1.8223012 1.8389947 1.8389947 1.9093308 1.9093308 1.9388472 1.9388472 1.9775124 1.9775124 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.35022 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141968 -6.5141968 -6.5141761 -6.5141761 -6.5119921 -6.5119921 -6.5116655 -6.5116655 -6.5045633 -6.5045633 -6.5045087 -6.5045087 -5.7618664 -5.7618664 -3.3046690 -3.3046690 -3.2771377 -3.2771377 -3.2564405 -3.2564405 -1.5115723 -1.5115723 -1.5110877 -1.5110877 -1.5072247 -1.5072247 -1.5045296 -1.5045296 -1.5039064 -1.5039064 -1.5029744 -1.5029744 -1.5018181 -1.5018181 -1.5003749 -1.5003749 -1.4988254 -1.4988254 -1.4966980 -1.4966980 -0.1402141 -0.1402141 0.0319917 0.0319917 0.2732094 0.2732094 0.3365755 0.3365755 0.4228822 0.4228822 0.4506531 0.4506531 0.4756086 0.4756086 0.4967091 0.4967091 0.5541105 0.5541105 0.6435608 0.6435608 0.6768475 0.6768475 0.7903102 0.7903102 0.8679735 0.8679735 0.9771579 0.9771579 1.0530139 1.0530139 1.1745674 1.1745674 1.2619380 1.2619380 1.3904720 1.3904720 1.4359429 1.4359429 1.6099141 1.6099141 1.6531344 1.6531344 1.7318574 1.7318574 1.8216679 1.8216679 1.8389281 1.8389281 1.9091066 1.9091066 1.9381649 1.9381649 1.9773620 1.9773620 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34967 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141967 -6.5141967 -6.5141758 -6.5141758 -6.5119921 -6.5119921 -6.5116656 -6.5116656 -6.5045633 -6.5045633 -6.5045088 -6.5045088 -5.7618665 -5.7618665 -3.3046673 -3.3046673 -3.2771378 -3.2771378 -3.2564406 -3.2564406 -1.5115781 -1.5115781 -1.5110838 -1.5110838 -1.5072213 -1.5072213 -1.5045256 -1.5045256 -1.5039026 -1.5039026 -1.5029864 -1.5029864 -1.5018191 -1.5018191 -1.5003810 -1.5003810 -1.4988262 -1.4988262 -1.4966983 -1.4966983 -0.1405676 -0.1405676 0.0318529 0.0318529 0.2735667 0.2735667 0.3364267 0.3364267 0.4230294 0.4230294 0.4505536 0.4505536 0.4757876 0.4757876 0.4967675 0.4967675 0.5541304 0.5541304 0.6435515 0.6435515 0.6770402 0.6770402 0.7905676 0.7905676 0.8677155 0.8677155 0.9772020 0.9772020 1.0533391 1.0533391 1.1750614 1.1750614 1.2625018 1.2625018 1.3904726 1.3904726 1.4356838 1.4356838 1.6096361 1.6096361 1.6535898 1.6535898 1.7322510 1.7322510 1.8210219 1.8210219 1.8388682 1.8388682 1.9088815 1.9088815 1.9374865 1.9374865 1.9772151 1.9772151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34912 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141965 -6.5141965 -6.5141756 -6.5141756 -6.5119921 -6.5119921 -6.5116656 -6.5116656 -6.5045633 -6.5045633 -6.5045089 -6.5045089 -5.7618666 -5.7618666 -3.3046656 -3.3046656 -3.2771380 -3.2771380 -3.2564408 -3.2564408 -1.5115840 -1.5115840 -1.5110798 -1.5110798 -1.5072178 -1.5072178 -1.5045216 -1.5045216 -1.5038987 -1.5038987 -1.5029984 -1.5029984 -1.5018201 -1.5018201 -1.5003872 -1.5003872 -1.4988270 -1.4988270 -1.4966985 -1.4966985 -0.1409210 -0.1409210 0.0317132 0.0317132 0.2739220 0.2739220 0.3362811 0.3362811 0.4231760 0.4231760 0.4504534 0.4504534 0.4759663 0.4759663 0.4968270 0.4968270 0.5541505 0.5541505 0.6435422 0.6435422 0.6772346 0.6772346 0.7908241 0.7908241 0.8674580 0.8674580 0.9772466 0.9772466 1.0536678 1.0536678 1.1755550 1.1755550 1.2630648 1.2630648 1.3904758 1.3904758 1.4354252 1.4354252 1.6093577 1.6093577 1.6540444 1.6540444 1.7326447 1.7326447 1.8203639 1.8203639 1.8388144 1.8388144 1.9086555 1.9086555 1.9368124 1.9368124 1.9770714 1.9770714 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34857 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141963 -6.5141963 -6.5141753 -6.5141753 -6.5119921 -6.5119921 -6.5116656 -6.5116656 -6.5045633 -6.5045633 -6.5045089 -6.5045089 -5.7618667 -5.7618667 -3.3046639 -3.3046639 -3.2771382 -3.2771382 -3.2564409 -3.2564409 -1.5115899 -1.5115899 -1.5110757 -1.5110757 -1.5072142 -1.5072142 -1.5045176 -1.5045176 -1.5038948 -1.5038948 -1.5030105 -1.5030105 -1.5018210 -1.5018210 -1.5003934 -1.5003934 -1.4988278 -1.4988278 -1.4966988 -1.4966988 -0.1412741 -0.1412741 0.0315726 0.0315726 0.2742752 0.2742752 0.3361388 0.3361388 0.4233219 0.4233219 0.4503524 0.4503524 0.4761445 0.4761445 0.4968874 0.4968874 0.5541709 0.5541709 0.6435330 0.6435330 0.6774308 0.6774308 0.7910795 0.7910795 0.8672010 0.8672010 0.9772917 0.9772917 1.0540000 1.0540000 1.1760480 1.1760480 1.2636273 1.2636273 1.3904817 1.3904817 1.4351672 1.4351672 1.6090790 1.6090790 1.6544983 1.6544983 1.7330384 1.7330384 1.8196945 1.8196945 1.8387661 1.8387661 1.9084285 1.9084285 1.9361429 1.9361429 1.9769306 1.9769306 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34802 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141961 -6.5141961 -6.5141751 -6.5141751 -6.5119921 -6.5119921 -6.5116656 -6.5116656 -6.5045633 -6.5045633 -6.5045090 -6.5045090 -5.7618668 -5.7618668 -3.3046621 -3.3046621 -3.2771383 -3.2771383 -3.2564411 -3.2564411 -1.5115958 -1.5115958 -1.5110717 -1.5110717 -1.5072107 -1.5072107 -1.5045136 -1.5045136 -1.5038908 -1.5038908 -1.5030226 -1.5030226 -1.5018220 -1.5018220 -1.5003995 -1.5003995 -1.4988286 -1.4988286 -1.4966991 -1.4966991 -0.1416270 -0.1416270 0.0314312 0.0314312 0.2746262 0.2746262 0.3359998 0.3359998 0.4234672 0.4234672 0.4502506 0.4502506 0.4763223 0.4763223 0.4969488 0.4969488 0.5541915 0.5541915 0.6435238 0.6435238 0.6776288 0.6776288 0.7913339 0.7913339 0.8669443 0.8669443 0.9773374 0.9773374 1.0543356 1.0543356 1.1765405 1.1765405 1.2641890 1.2641890 1.3904904 1.3904904 1.4349096 1.4349096 1.6087999 1.6087999 1.6549514 1.6549514 1.7334321 1.7334321 1.8190143 1.8190143 1.8387228 1.8387228 1.9082004 1.9082004 1.9354782 1.9354782 1.9767927 1.9767927 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34747 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141960 -6.5141960 -6.5141748 -6.5141748 -6.5119921 -6.5119921 -6.5116656 -6.5116656 -6.5045633 -6.5045633 -6.5045090 -6.5045090 -5.7618669 -5.7618669 -3.3046604 -3.3046604 -3.2771385 -3.2771385 -3.2564412 -3.2564412 -1.5116017 -1.5116017 -1.5110676 -1.5110676 -1.5072072 -1.5072072 -1.5045096 -1.5045096 -1.5038869 -1.5038869 -1.5030348 -1.5030348 -1.5018229 -1.5018229 -1.5004057 -1.5004057 -1.4988294 -1.4988294 -1.4966994 -1.4966994 -0.1419797 -0.1419797 0.0312889 0.0312889 0.2749749 0.2749749 0.3358643 0.3358643 0.4236118 0.4236118 0.4501481 0.4501481 0.4764996 0.4764996 0.4970113 0.4970113 0.5542124 0.5542124 0.6435146 0.6435146 0.6778287 0.6778287 0.7915873 0.7915873 0.8666882 0.8666882 0.9773837 0.9773837 1.0546746 1.0546746 1.1770325 1.1770325 1.2647500 1.2647500 1.3905017 1.3905017 1.4346526 1.4346526 1.6085206 1.6085206 1.6554037 1.6554037 1.7338257 1.7338257 1.8183236 1.8183236 1.8386841 1.8386841 1.9079711 1.9079711 1.9348187 1.9348187 1.9766574 1.9766574 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34692 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141958 -6.5141958 -6.5141746 -6.5141746 -6.5119921 -6.5119921 -6.5116657 -6.5116657 -6.5045633 -6.5045633 -6.5045091 -6.5045091 -5.7618670 -5.7618670 -3.3046587 -3.3046587 -3.2771386 -3.2771386 -3.2564413 -3.2564413 -1.5116076 -1.5116076 -1.5110636 -1.5110636 -1.5072036 -1.5072036 -1.5045056 -1.5045056 -1.5038830 -1.5038830 -1.5030469 -1.5030469 -1.5018239 -1.5018239 -1.5004119 -1.5004119 -1.4988302 -1.4988302 -1.4966997 -1.4966997 -0.1423322 -0.1423322 0.0311457 0.0311457 0.2753212 0.2753212 0.3357324 0.3357324 0.4237558 0.4237558 0.4500449 0.4500449 0.4766765 0.4766765 0.4970748 0.4970748 0.5542336 0.5542336 0.6435054 0.6435054 0.6780303 0.6780303 0.7918395 0.7918395 0.8664325 0.8664325 0.9774306 0.9774306 1.0550170 1.0550170 1.1775240 1.1775240 1.2653104 1.2653104 1.3905158 1.3905158 1.4343961 1.4343961 1.6082409 1.6082409 1.6558552 1.6558552 1.7342192 1.7342192 1.8176231 1.8176231 1.8386494 1.8386494 1.9077405 1.9077405 1.9341646 1.9341646 1.9765244 1.9765244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34637 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141956 -6.5141956 -6.5141744 -6.5141744 -6.5119922 -6.5119922 -6.5116657 -6.5116657 -6.5045633 -6.5045633 -6.5045092 -6.5045092 -5.7618671 -5.7618671 -3.3046569 -3.3046569 -3.2771388 -3.2771388 -3.2564415 -3.2564415 -1.5116136 -1.5116136 -1.5110595 -1.5110595 -1.5072001 -1.5072001 -1.5045016 -1.5045016 -1.5038790 -1.5038790 -1.5030592 -1.5030592 -1.5018248 -1.5018248 -1.5004181 -1.5004181 -1.4988310 -1.4988310 -1.4967000 -1.4967000 -0.1426844 -0.1426844 0.0310017 0.0310017 0.2756650 0.2756650 0.3356042 0.3356042 0.4238991 0.4238991 0.4499410 0.4499410 0.4768529 0.4768529 0.4971393 0.4971393 0.5542550 0.5542550 0.6434963 0.6434963 0.6782338 0.6782338 0.7920907 0.7920907 0.8661773 0.8661773 0.9774783 0.9774783 1.0553627 1.0553627 1.1780148 1.1780148 1.2658700 1.2658700 1.3905327 1.3905327 1.4341401 1.4341401 1.6079609 1.6079609 1.6563059 1.6563059 1.7346125 1.7346125 1.8169130 1.8169130 1.8386184 1.8386184 1.9075085 1.9075085 1.9335162 1.9335162 1.9763937 1.9763937 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34581 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141955 -6.5141955 -6.5141741 -6.5141741 -6.5119922 -6.5119922 -6.5116657 -6.5116657 -6.5045632 -6.5045632 -6.5045092 -6.5045092 -5.7618672 -5.7618672 -3.3046552 -3.3046552 -3.2771390 -3.2771390 -3.2564416 -3.2564416 -1.5116196 -1.5116196 -1.5110554 -1.5110554 -1.5071965 -1.5071965 -1.5044975 -1.5044975 -1.5038751 -1.5038751 -1.5030714 -1.5030714 -1.5018258 -1.5018258 -1.5004243 -1.5004243 -1.4988318 -1.4988318 -1.4967002 -1.4967002 -0.1430363 -0.1430363 0.0308569 0.0308569 0.2760061 0.2760061 0.3354797 0.3354797 0.4240417 0.4240417 0.4498364 0.4498364 0.4770287 0.4770287 0.4972048 0.4972048 0.5542767 0.5542767 0.6434872 0.6434872 0.6784392 0.6784392 0.7923408 0.7923408 0.8659225 0.8659225 0.9775267 0.9775267 1.0557118 1.0557118 1.1785051 1.1785051 1.2664290 1.2664290 1.3905524 1.3905524 1.4338847 1.4338847 1.6076806 1.6076806 1.6567558 1.6567558 1.7350057 1.7350057 1.8161938 1.8161938 1.8385908 1.8385908 1.9072750 1.9072750 1.9328737 1.9328737 1.9762650 1.9762650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34526 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141953 -6.5141953 -6.5141739 -6.5141739 -6.5119922 -6.5119922 -6.5116657 -6.5116657 -6.5045632 -6.5045632 -6.5045093 -6.5045093 -5.7618673 -5.7618673 -3.3046535 -3.3046535 -3.2771391 -3.2771391 -3.2564418 -3.2564418 -1.5116257 -1.5116257 -1.5110512 -1.5110512 -1.5071929 -1.5071929 -1.5044935 -1.5044935 -1.5038711 -1.5038711 -1.5030837 -1.5030837 -1.5018267 -1.5018267 -1.5004305 -1.5004305 -1.4988326 -1.4988326 -1.4967005 -1.4967005 -0.1433881 -0.1433881 0.0307112 0.0307112 0.2763445 0.2763445 0.3353591 0.3353591 0.4241837 0.4241837 0.4497311 0.4497311 0.4772040 0.4772040 0.4972714 0.4972714 0.5542986 0.5542986 0.6434782 0.6434782 0.6786463 0.6786463 0.7925898 0.7925898 0.8656682 0.8656682 0.9775759 0.9775759 1.0560640 1.0560640 1.1789948 1.1789948 1.2669872 1.2669872 1.3905749 1.3905749 1.4336298 1.4336298 1.6074001 1.6074001 1.6572048 1.6572048 1.7353986 1.7353986 1.8154658 1.8154658 1.8385662 1.8385662 1.9070400 1.9070400 1.9322375 1.9322375 1.9761382 1.9761382 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34471 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141951 -6.5141951 -6.5141736 -6.5141736 -6.5119922 -6.5119922 -6.5116658 -6.5116658 -6.5045632 -6.5045632 -6.5045093 -6.5045093 -5.7618674 -5.7618674 -3.3046517 -3.3046517 -3.2771393 -3.2771393 -3.2564419 -3.2564419 -1.5116317 -1.5116317 -1.5110471 -1.5110471 -1.5071893 -1.5071893 -1.5044894 -1.5044894 -1.5038671 -1.5038671 -1.5030960 -1.5030960 -1.5018276 -1.5018276 -1.5004367 -1.5004367 -1.4988334 -1.4988334 -1.4967008 -1.4967008 -0.1437396 -0.1437396 0.0305647 0.0305647 0.2766801 0.2766801 0.3352424 0.3352424 0.4243250 0.4243250 0.4496252 0.4496252 0.4773787 0.4773787 0.4973390 0.4973390 0.5543207 0.5543207 0.6434691 0.6434691 0.6788554 0.6788554 0.7928376 0.7928376 0.8654144 0.8654144 0.9776259 0.9776259 1.0564196 1.0564196 1.1794838 1.1794838 1.2675447 1.2675447 1.3906002 1.3906002 1.4333754 1.4333754 1.6071193 1.6071193 1.6576530 1.6576530 1.7357912 1.7357912 1.8147292 1.8147292 1.8385444 1.8385444 1.9068032 1.9068032 1.9316077 1.9316077 1.9760131 1.9760131 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34416 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141949 -6.5141949 -6.5141734 -6.5141734 -6.5119922 -6.5119922 -6.5116658 -6.5116658 -6.5045632 -6.5045632 -6.5045094 -6.5045094 -5.7618675 -5.7618675 -3.3046499 -3.3046499 -3.2771395 -3.2771395 -3.2564421 -3.2564421 -1.5116378 -1.5116378 -1.5110429 -1.5110429 -1.5071857 -1.5071857 -1.5044854 -1.5044854 -1.5038631 -1.5038631 -1.5031083 -1.5031083 -1.5018286 -1.5018286 -1.5004429 -1.5004429 -1.4988342 -1.4988342 -1.4967011 -1.4967011 -0.1440908 -0.1440908 0.0304174 0.0304174 0.2770128 0.2770128 0.3351298 0.3351298 0.4244656 0.4244656 0.4495186 0.4495186 0.4775528 0.4775528 0.4974076 0.4974076 0.5543431 0.5543431 0.6434602 0.6434602 0.6790663 0.6790663 0.7930842 0.7930842 0.8651611 0.8651611 0.9776768 0.9776768 1.0567783 1.0567783 1.1799722 1.1799722 1.2681014 1.2681014 1.3906285 1.3906285 1.4331215 1.4331215 1.6068383 1.6068383 1.6581002 1.6581002 1.7361835 1.7361835 1.8139845 1.8139845 1.8385251 1.8385251 1.9065646 1.9065646 1.9309846 1.9309846 1.9758895 1.9758895 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34361 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141948 -6.5141948 -6.5141731 -6.5141731 -6.5119922 -6.5119922 -6.5116658 -6.5116658 -6.5045632 -6.5045632 -6.5045095 -6.5045095 -5.7618676 -5.7618676 -3.3046482 -3.3046482 -3.2771396 -3.2771396 -3.2564422 -3.2564422 -1.5116439 -1.5116439 -1.5110388 -1.5110388 -1.5071821 -1.5071821 -1.5044813 -1.5044813 -1.5038591 -1.5038591 -1.5031207 -1.5031207 -1.5018295 -1.5018295 -1.5004491 -1.5004491 -1.4988350 -1.4988350 -1.4967014 -1.4967014 -0.1444418 -0.1444418 0.0302694 0.0302694 0.2773423 0.2773423 0.3350214 0.3350214 0.4246055 0.4246055 0.4494114 0.4494114 0.4777264 0.4777264 0.4974773 0.4974773 0.5543657 0.5543657 0.6434512 0.6434512 0.6792791 0.6792791 0.7933297 0.7933297 0.8649083 0.8649083 0.9777287 0.9777287 1.0571401 1.0571401 1.1804599 1.1804599 1.2686575 1.2686575 1.3906596 1.3906596 1.4328682 1.4328682 1.6065570 1.6065570 1.6585466 1.6585466 1.7365755 1.7365755 1.8132319 1.8132319 1.8385081 1.8385081 1.9063240 1.9063240 1.9303685 1.9303685 1.9757673 1.9757673 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34306 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141946 -6.5141946 -6.5141729 -6.5141729 -6.5119922 -6.5119922 -6.5116658 -6.5116658 -6.5045632 -6.5045632 -6.5045095 -6.5045095 -5.7618677 -5.7618677 -3.3046464 -3.3046464 -3.2771398 -3.2771398 -3.2564423 -3.2564423 -1.5116501 -1.5116501 -1.5110346 -1.5110346 -1.5071784 -1.5071784 -1.5044772 -1.5044772 -1.5038551 -1.5038551 -1.5031331 -1.5031331 -1.5018304 -1.5018304 -1.5004554 -1.5004554 -1.4988358 -1.4988358 -1.4967017 -1.4967017 -0.1447925 -0.1447925 0.0301205 0.0301205 0.2776687 0.2776687 0.3349173 0.3349173 0.4247448 0.4247448 0.4493036 0.4493036 0.4778993 0.4778993 0.4975480 0.4975480 0.5543885 0.5543885 0.6434423 0.6434423 0.6794937 0.6794937 0.7935739 0.7935739 0.8646559 0.8646559 0.9777815 0.9777815 1.0575052 1.0575052 1.1809469 1.1809469 1.2692127 1.2692127 1.3906936 1.3906936 1.4326155 1.4326155 1.6062755 1.6062755 1.6589921 1.6589921 1.7369670 1.7369670 1.8124715 1.8124715 1.8384932 1.8384932 1.9060814 1.9060814 1.9297596 1.9297596 1.9756464 1.9756464 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34251 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141944 -6.5141944 -6.5141726 -6.5141726 -6.5119923 -6.5119923 -6.5116658 -6.5116658 -6.5045632 -6.5045632 -6.5045096 -6.5045096 -5.7618678 -5.7618678 -3.3046447 -3.3046447 -3.2771399 -3.2771399 -3.2564425 -3.2564425 -1.5116563 -1.5116563 -1.5110304 -1.5110304 -1.5071748 -1.5071748 -1.5044731 -1.5044731 -1.5038511 -1.5038511 -1.5031455 -1.5031455 -1.5018314 -1.5018314 -1.5004616 -1.5004616 -1.4988366 -1.4988366 -1.4967019 -1.4967019 -0.1451430 -0.1451430 0.0299708 0.0299708 0.2779917 0.2779917 0.3348176 0.3348176 0.4248833 0.4248833 0.4491953 0.4491953 0.4780715 0.4780715 0.4976197 0.4976197 0.5544116 0.5544116 0.6434335 0.6434335 0.6797103 0.6797103 0.7938169 0.7938169 0.8644041 0.8644041 0.9778353 0.9778353 1.0578733 1.0578733 1.1814332 1.1814332 1.2697673 1.2697673 1.3907306 1.3907306 1.4323632 1.4323632 1.6059938 1.6059938 1.6594367 1.6594367 1.7373581 1.7373581 1.8117037 1.8117037 1.8384802 1.8384802 1.9058366 1.9058366 1.9291580 1.9291580 1.9755266 1.9755266 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= 0.00000 0.50000 0.34196 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141942 -6.5141942 -6.5141724 -6.5141724 -6.5119923 -6.5119923 -6.5116659 -6.5116659 -6.5045632 -6.5045632 -6.5045096 -6.5045096 -5.7618679 -5.7618679 -3.3046429 -3.3046429 -3.2771401 -3.2771401 -3.2564426 -3.2564426 -1.5116625 -1.5116625 -1.5110261 -1.5110261 -1.5071711 -1.5071711 -1.5044690 -1.5044690 -1.5038471 -1.5038471 -1.5031580 -1.5031580 -1.5018323 -1.5018323 -1.5004678 -1.5004678 -1.4988374 -1.4988374 -1.4967022 -1.4967022 -0.1454932 -0.1454932 0.0298203 0.0298203 0.2783113 0.2783113 0.3347224 0.3347224 0.4250212 0.4250212 0.4490863 0.4490863 0.4782431 0.4782431 0.4976925 0.4976925 0.5544348 0.5544348 0.6434247 0.6434247 0.6799288 0.6799288 0.7940587 0.7940587 0.8641527 0.8641527 0.9778902 0.9778902 1.0582444 1.0582444 1.1819188 1.1819188 1.2703210 1.2703210 1.3907705 1.3907705 1.4321116 1.4321116 1.6057119 1.6057119 1.6598803 1.6598803 1.7377486 1.7377486 1.8109285 1.8109285 1.8384689 1.8384689 1.9055895 1.9055895 1.9285642 1.9285642 1.9754076 1.9754076 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34141 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141941 -6.5141941 -6.5141721 -6.5141721 -6.5119923 -6.5119923 -6.5116659 -6.5116659 -6.5045632 -6.5045632 -6.5045097 -6.5045097 -5.7618680 -5.7618680 -3.3046411 -3.3046411 -3.2771403 -3.2771403 -3.2564428 -3.2564428 -1.5116687 -1.5116687 -1.5110219 -1.5110219 -1.5071675 -1.5071675 -1.5044649 -1.5044649 -1.5038431 -1.5038431 -1.5031704 -1.5031704 -1.5018332 -1.5018332 -1.5004741 -1.5004741 -1.4988382 -1.4988382 -1.4967025 -1.4967025 -0.1458431 -0.1458431 0.0296691 0.0296691 0.2786274 0.2786274 0.3346318 0.3346318 0.4251584 0.4251584 0.4489768 0.4489768 0.4784140 0.4784140 0.4977664 0.4977664 0.5544583 0.5544583 0.6434160 0.6434160 0.6801491 0.6801491 0.7942992 0.7942992 0.8639019 0.8639019 0.9779461 0.9779461 1.0586186 1.0586186 1.1824036 1.1824036 1.2708740 1.2708740 1.3908134 1.3908134 1.4318604 1.4318604 1.6054298 1.6054298 1.6603230 1.6603230 1.7381386 1.7381386 1.8101463 1.8101463 1.8384592 1.8384592 1.9053400 1.9053400 1.9279782 1.9279782 1.9752895 1.9752895 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34086 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141939 -6.5141939 -6.5141719 -6.5141719 -6.5119923 -6.5119923 -6.5116659 -6.5116659 -6.5045632 -6.5045632 -6.5045098 -6.5045098 -5.7618681 -5.7618681 -3.3046393 -3.3046393 -3.2771404 -3.2771404 -3.2564429 -3.2564429 -1.5116749 -1.5116749 -1.5110176 -1.5110176 -1.5071638 -1.5071638 -1.5044608 -1.5044608 -1.5038390 -1.5038390 -1.5031830 -1.5031830 -1.5018341 -1.5018341 -1.5004803 -1.5004803 -1.4988390 -1.4988390 -1.4967028 -1.4967028 -0.1461928 -0.1461928 0.0295171 0.0295171 0.2789397 0.2789397 0.3345460 0.3345460 0.4252950 0.4252950 0.4488667 0.4488667 0.4785842 0.4785842 0.4978412 0.4978412 0.5544821 0.5544821 0.6434073 0.6434073 0.6803715 0.6803715 0.7945384 0.7945384 0.8636516 0.8636516 0.9780032 0.9780032 1.0589958 1.0589958 1.1828876 1.1828876 1.2714263 1.2714263 1.3908593 1.3908593 1.4316098 1.4316098 1.6051476 1.6051476 1.6607647 1.6607647 1.7385280 1.7385280 1.8093573 1.8093573 1.8384509 1.8384509 1.9050879 1.9050879 1.9274003 1.9274003 1.9751721 1.9751721 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.34031 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141937 -6.5141937 -6.5141716 -6.5141716 -6.5119923 -6.5119923 -6.5116659 -6.5116659 -6.5045632 -6.5045632 -6.5045098 -6.5045098 -5.7618682 -5.7618682 -3.3046376 -3.3046376 -3.2771406 -3.2771406 -3.2564431 -3.2564431 -1.5116812 -1.5116812 -1.5110134 -1.5110134 -1.5071601 -1.5071601 -1.5044567 -1.5044567 -1.5038350 -1.5038350 -1.5031955 -1.5031955 -1.5018350 -1.5018350 -1.5004866 -1.5004866 -1.4988398 -1.4988398 -1.4967031 -1.4967031 -0.1465422 -0.1465422 0.0293644 0.0293644 0.2792483 0.2792483 0.3344650 0.3344650 0.4254308 0.4254308 0.4487561 0.4487561 0.4787537 0.4787537 0.4979172 0.4979172 0.5545060 0.5545060 0.6433987 0.6433987 0.6805957 0.6805957 0.7947763 0.7947763 0.8634018 0.8634018 0.9780615 0.9780615 1.0593760 1.0593760 1.1833709 1.1833709 1.2719777 1.2719777 1.3909083 1.3909083 1.4313598 1.4313598 1.6048651 1.6048651 1.6612055 1.6612055 1.7389168 1.7389168 1.8085615 1.8085615 1.8384440 1.8384440 1.9048331 1.9048331 1.9268308 1.9268308 1.9750551 1.9750551 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33976 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141935 -6.5141935 -6.5141713 -6.5141713 -6.5119923 -6.5119923 -6.5116659 -6.5116659 -6.5045632 -6.5045632 -6.5045099 -6.5045099 -5.7618683 -5.7618683 -3.3046358 -3.3046358 -3.2771408 -3.2771408 -3.2564432 -3.2564432 -1.5116875 -1.5116875 -1.5110091 -1.5110091 -1.5071564 -1.5071564 -1.5044525 -1.5044525 -1.5038309 -1.5038309 -1.5032081 -1.5032081 -1.5018360 -1.5018360 -1.5004928 -1.5004928 -1.4988406 -1.4988406 -1.4967033 -1.4967033 -0.1468914 -0.1468914 0.0292109 0.0292109 0.2795530 0.2795530 0.3343890 0.3343890 0.4255660 0.4255660 0.4486451 0.4486451 0.4789224 0.4789224 0.4979941 0.4979941 0.5545301 0.5545301 0.6433901 0.6433901 0.6808219 0.6808219 0.7950129 0.7950129 0.8631525 0.8631525 0.9781209 0.9781209 1.0597591 1.0597591 1.1838533 1.1838533 1.2725284 1.2725284 1.3909602 1.3909602 1.4311103 1.4311103 1.6045825 1.6045825 1.6616453 1.6616453 1.7393048 1.7393048 1.8077591 1.8077591 1.8384383 1.8384383 1.9045755 1.9045755 1.9262697 1.9262697 1.9749386 1.9749386 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33921 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141934 -6.5141934 -6.5141711 -6.5141711 -6.5119923 -6.5119923 -6.5116660 -6.5116660 -6.5045632 -6.5045632 -6.5045099 -6.5045099 -5.7618684 -5.7618684 -3.3046340 -3.3046340 -3.2771409 -3.2771409 -3.2564434 -3.2564434 -1.5116938 -1.5116938 -1.5110048 -1.5110048 -1.5071527 -1.5071527 -1.5044484 -1.5044484 -1.5038268 -1.5038268 -1.5032207 -1.5032207 -1.5018369 -1.5018369 -1.5004991 -1.5004991 -1.4988414 -1.4988414 -1.4967036 -1.4967036 -0.1472402 -0.1472402 0.0290567 0.0290567 0.2798535 0.2798535 0.3343180 0.3343180 0.4257004 0.4257004 0.4485335 0.4485335 0.4790904 0.4790904 0.4980721 0.4980721 0.5545544 0.5545544 0.6433816 0.6433816 0.6810500 0.6810500 0.7952482 0.7952482 0.8629037 0.8629037 0.9781817 0.9781817 1.0601451 1.0601451 1.1843350 1.1843350 1.2730782 1.2730782 1.3910153 1.3910153 1.4308614 1.4308614 1.6042997 1.6042997 1.6620841 1.6620841 1.7396920 1.7396920 1.8069504 1.8069504 1.8384338 1.8384338 1.9043149 1.9043149 1.9257174 1.9257174 1.9748223 1.9748223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33866 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141932 -6.5141932 -6.5141708 -6.5141708 -6.5119923 -6.5119923 -6.5116660 -6.5116660 -6.5045632 -6.5045632 -6.5045100 -6.5045100 -5.7618685 -5.7618685 -3.3046322 -3.3046322 -3.2771411 -3.2771411 -3.2564435 -3.2564435 -1.5117001 -1.5117001 -1.5110005 -1.5110005 -1.5071490 -1.5071490 -1.5044443 -1.5044443 -1.5038228 -1.5038228 -1.5032333 -1.5032333 -1.5018378 -1.5018378 -1.5005054 -1.5005054 -1.4988422 -1.4988422 -1.4967039 -1.4967039 -0.1475888 -0.1475888 0.0289018 0.0289018 0.2801500 0.2801500 0.3342523 0.3342523 0.4258342 0.4258342 0.4484214 0.4484214 0.4792576 0.4792576 0.4981512 0.4981512 0.5545790 0.5545790 0.6433732 0.6433732 0.6812801 0.6812801 0.7954821 0.7954821 0.8626555 0.8626555 0.9782437 0.9782437 1.0605340 1.0605340 1.1848157 1.1848157 1.2736273 1.2736273 1.3910734 1.3910734 1.4306131 1.4306131 1.6040168 1.6040168 1.6625218 1.6625218 1.7400785 1.7400785 1.8061354 1.8061354 1.8384303 1.8384303 1.9040513 1.9040513 1.9251741 1.9251741 1.9747061 1.9747061 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33811 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141930 -6.5141930 -6.5141706 -6.5141706 -6.5119924 -6.5119924 -6.5116660 -6.5116660 -6.5045632 -6.5045632 -6.5045100 -6.5045100 -5.7618686 -5.7618686 -3.3046304 -3.3046304 -3.2771413 -3.2771413 -3.2564437 -3.2564437 -1.5117065 -1.5117065 -1.5109962 -1.5109962 -1.5071452 -1.5071452 -1.5044401 -1.5044401 -1.5038187 -1.5038187 -1.5032459 -1.5032459 -1.5018387 -1.5018387 -1.5005116 -1.5005116 -1.4988430 -1.4988430 -1.4967042 -1.4967042 -0.1479371 -0.1479371 0.0287461 0.0287461 0.2804421 0.2804421 0.3341918 0.3341918 0.4259672 0.4259672 0.4483089 0.4483089 0.4794240 0.4794240 0.4982312 0.4982312 0.5546037 0.5546037 0.6433648 0.6433648 0.6815122 0.6815122 0.7957146 0.7957146 0.8624078 0.8624078 0.9783071 0.9783071 1.0609258 1.0609258 1.1852956 1.1852956 1.2741756 1.2741756 1.3911347 1.3911347 1.4303653 1.4303653 1.6037338 1.6037338 1.6629585 1.6629585 1.7404640 1.7404640 1.8053142 1.8053142 1.8384278 1.8384278 1.9037845 1.9037845 1.9246398 1.9246398 1.9745898 1.9745898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33756 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141928 -6.5141928 -6.5141703 -6.5141703 -6.5119924 -6.5119924 -6.5116660 -6.5116660 -6.5045632 -6.5045632 -6.5045101 -6.5045101 -5.7618687 -5.7618687 -3.3046286 -3.3046286 -3.2771414 -3.2771414 -3.2564438 -3.2564438 -1.5117129 -1.5117129 -1.5109918 -1.5109918 -1.5071415 -1.5071415 -1.5044359 -1.5044359 -1.5038146 -1.5038146 -1.5032586 -1.5032586 -1.5018396 -1.5018396 -1.5005179 -1.5005179 -1.4988438 -1.4988438 -1.4967044 -1.4967044 -0.1482851 -0.1482851 0.0285898 0.0285898 0.2807297 0.2807297 0.3341368 0.3341368 0.4260996 0.4260996 0.4481959 0.4481959 0.4795897 0.4795897 0.4983123 0.4983123 0.5546287 0.5546287 0.6433566 0.6433566 0.6817462 0.6817462 0.7959458 0.7959458 0.8621606 0.8621606 0.9783718 0.9783718 1.0613203 1.0613203 1.1857746 1.1857746 1.2747230 1.2747230 1.3911990 1.3911990 1.4301181 1.4301181 1.6034506 1.6034506 1.6633942 1.6633942 1.7408486 1.7408486 1.8044872 1.8044872 1.8384263 1.8384263 1.9035144 1.9035144 1.9241148 1.9241148 1.9744734 1.9744734 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33700 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141926 -6.5141926 -6.5141701 -6.5141701 -6.5119924 -6.5119924 -6.5116660 -6.5116660 -6.5045632 -6.5045632 -6.5045102 -6.5045102 -5.7618688 -5.7618688 -3.3046268 -3.3046268 -3.2771416 -3.2771416 -3.2564440 -3.2564440 -1.5117193 -1.5117193 -1.5109875 -1.5109875 -1.5071377 -1.5071377 -1.5044318 -1.5044318 -1.5038105 -1.5038105 -1.5032713 -1.5032713 -1.5018405 -1.5018405 -1.5005242 -1.5005242 -1.4988446 -1.4988446 -1.4967047 -1.4967047 -0.1486328 -0.1486328 0.0284327 0.0284327 0.2810128 0.2810128 0.3340874 0.3340874 0.4262313 0.4262313 0.4480825 0.4480825 0.4797545 0.4797545 0.4983945 0.4983945 0.5546538 0.5546538 0.6433484 0.6433484 0.6819822 0.6819822 0.7961755 0.7961755 0.8619140 0.8619140 0.9784380 0.9784380 1.0617176 1.0617176 1.1862527 1.1862527 1.2752697 1.2752697 1.3912665 1.3912665 1.4298714 1.4298714 1.6031674 1.6031674 1.6638289 1.6638289 1.7412321 1.7412321 1.8036542 1.8036542 1.8384255 1.8384255 1.9032409 1.9032409 1.9235993 1.9235993 1.9743568 1.9743568 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33645 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141925 -6.5141925 -6.5141698 -6.5141698 -6.5119924 -6.5119924 -6.5116661 -6.5116661 -6.5045632 -6.5045632 -6.5045102 -6.5045102 -5.7618689 -5.7618689 -3.3046250 -3.3046250 -3.2771418 -3.2771418 -3.2564441 -3.2564441 -1.5117258 -1.5117258 -1.5109831 -1.5109831 -1.5071339 -1.5071339 -1.5044276 -1.5044276 -1.5038064 -1.5038064 -1.5032840 -1.5032840 -1.5018414 -1.5018414 -1.5005305 -1.5005305 -1.4988453 -1.4988453 -1.4967050 -1.4967050 -0.1489802 -0.1489802 0.0282749 0.0282749 0.2812912 0.2812912 0.3340435 0.3340435 0.4263623 0.4263623 0.4479687 0.4479687 0.4799185 0.4799185 0.4984776 0.4984776 0.5546791 0.5546791 0.6433403 0.6433403 0.6822202 0.6822202 0.7964038 0.7964038 0.8616679 0.8616679 0.9785056 0.9785056 1.0621177 1.0621177 1.1867299 1.1867299 1.2758155 1.2758155 1.3913372 1.3913372 1.4296254 1.4296254 1.6028840 1.6028840 1.6642624 1.6642624 1.7416146 1.7416146 1.8028156 1.8028156 1.8384256 1.8384256 1.9029638 1.9029638 1.9230935 1.9230935 1.9742397 1.9742397 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)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33590 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141923 -6.5141923 -6.5141696 -6.5141696 -6.5119924 -6.5119924 -6.5116661 -6.5116661 -6.5045631 -6.5045631 -6.5045103 -6.5045103 -5.7618690 -5.7618690 -3.3046232 -3.3046232 -3.2771419 -3.2771419 -3.2564442 -3.2564442 -1.5117322 -1.5117322 -1.5109788 -1.5109788 -1.5071302 -1.5071302 -1.5044234 -1.5044234 -1.5038023 -1.5038023 -1.5032968 -1.5032968 -1.5018423 -1.5018423 -1.5005368 -1.5005368 -1.4988461 -1.4988461 -1.4967053 -1.4967053 -0.1493274 -0.1493274 0.0281165 0.0281165 0.2815649 0.2815649 0.3340055 0.3340055 0.4264925 0.4264925 0.4478545 0.4478545 0.4800817 0.4800817 0.4985618 0.4985618 0.5547046 0.5547046 0.6433322 0.6433322 0.6824602 0.6824602 0.7966306 0.7966306 0.8614223 0.8614223 0.9785747 0.9785747 1.0625205 1.0625205 1.1872061 1.1872061 1.2763605 1.2763605 1.3914111 1.3914111 1.4293799 1.4293799 1.6026005 1.6026005 1.6646949 1.6646949 1.7419959 1.7419959 1.8019715 1.8019715 1.8384265 1.8384265 1.9026831 1.9026831 1.9225974 1.9225974 1.9741220 1.9741220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33535 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141933 -6.5141747 -6.5141747 -6.5119927 -6.5119927 -6.5116663 -6.5116663 -6.5045632 -6.5045632 -6.5045107 -6.5045107 -5.7618691 -5.7618691 -3.3046220 -3.3046220 -3.2771422 -3.2771422 -3.2564444 -3.2564444 -1.5117586 -1.5117586 -1.5109947 -1.5109947 -1.5071334 -1.5071334 -1.5044254 -1.5044254 -1.5038053 -1.5038053 -1.5033894 -1.5033894 -1.5018570 -1.5018570 -1.5005499 -1.5005499 -1.4988486 -1.4988486 -1.4967084 -1.4967084 -0.1496751 -0.1496751 0.0279569 0.0279569 0.2818331 0.2818331 0.3339731 0.3339731 0.4266209 0.4266209 0.4477398 0.4477398 0.4802435 0.4802435 0.4986466 0.4986466 0.5547301 0.5547301 0.6433141 0.6433141 0.6826995 0.6826995 0.7968545 0.7968545 0.8611772 0.8611772 0.9786422 0.9786422 1.0629232 1.0629232 1.1876806 1.1876806 1.2769042 1.2769042 1.3914812 1.3914812 1.4291310 1.4291310 1.6023154 1.6023154 1.6651250 1.6651250 1.7423676 1.7423676 1.8011112 1.8011112 1.8384023 1.8384023 1.9023955 1.9023955 1.9220999 1.9220999 1.9739231 1.9739231 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33480 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141931 -6.5141931 -6.5141745 -6.5141745 -6.5119927 -6.5119927 -6.5116663 -6.5116663 -6.5045632 -6.5045632 -6.5045108 -6.5045108 -5.7618692 -5.7618692 -3.3046202 -3.3046202 -3.2771423 -3.2771423 -3.2564446 -3.2564446 -1.5117652 -1.5117652 -1.5109904 -1.5109904 -1.5071297 -1.5071297 -1.5044212 -1.5044212 -1.5038011 -1.5038011 -1.5034024 -1.5034024 -1.5018579 -1.5018579 -1.5005561 -1.5005561 -1.4988494 -1.4988494 -1.4967087 -1.4967087 -0.1500217 -0.1500217 0.0277971 0.0277971 0.2820967 0.2820967 0.3339470 0.3339470 0.4267497 0.4267497 0.4476249 0.4476249 0.4804050 0.4804050 0.4987328 0.4987328 0.5547559 0.5547559 0.6433062 0.6433062 0.6829436 0.6829436 0.7970784 0.7970784 0.8609328 0.8609328 0.9787144 0.9787144 1.0633314 1.0633314 1.1881548 1.1881548 1.2774475 1.2774475 1.3915615 1.3915615 1.4288867 1.4288867 1.6020318 1.6020318 1.6655552 1.6655552 1.7427463 1.7427463 1.8002564 1.8002564 1.8384047 1.8384047 1.9021072 1.9021072 1.9216238 1.9216238 1.9738030 1.9738030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33425 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141930 -6.5141930 -6.5141742 -6.5141742 -6.5119927 -6.5119927 -6.5116663 -6.5116663 -6.5045632 -6.5045632 -6.5045109 -6.5045109 -5.7618693 -5.7618693 -3.3046184 -3.3046184 -3.2771425 -3.2771425 -3.2564447 -3.2564447 -1.5117718 -1.5117718 -1.5109861 -1.5109861 -1.5071259 -1.5071259 -1.5044170 -1.5044170 -1.5037970 -1.5037970 -1.5034155 -1.5034155 -1.5018588 -1.5018588 -1.5005624 -1.5005624 -1.4988502 -1.4988502 -1.4967090 -1.4967090 -0.1503679 -0.1503679 0.0276367 0.0276367 0.2823551 0.2823551 0.3339269 0.3339269 0.4268778 0.4268778 0.4475096 0.4475096 0.4805656 0.4805656 0.4988200 0.4988200 0.5547819 0.5547819 0.6432984 0.6432984 0.6831896 0.6831896 0.7973008 0.7973008 0.8606889 0.8606889 0.9787882 0.9787882 1.0637422 1.0637422 1.1886281 1.1886281 1.2779900 1.2779900 1.3916450 1.3916450 1.4286430 1.4286430 1.6017481 1.6017481 1.6659844 1.6659844 1.7431235 1.7431235 1.7993964 1.7993964 1.8384078 1.8384078 1.9018150 1.9018150 1.9211579 1.9211579 1.9736819 1.9736819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33370 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141928 -6.5141928 -6.5141740 -6.5141740 -6.5119927 -6.5119927 -6.5116664 -6.5116664 -6.5045632 -6.5045632 -6.5045109 -6.5045109 -5.7618694 -5.7618694 -3.3046166 -3.3046166 -3.2771427 -3.2771427 -3.2564448 -3.2564448 -1.5117783 -1.5117783 -1.5109817 -1.5109817 -1.5071220 -1.5071220 -1.5044129 -1.5044129 -1.5037929 -1.5037929 -1.5034286 -1.5034286 -1.5018597 -1.5018597 -1.5005687 -1.5005687 -1.4988510 -1.4988510 -1.4967092 -1.4967092 -0.1507138 -0.1507138 0.0274756 0.0274756 0.2826082 0.2826082 0.3339131 0.3339131 0.4270052 0.4270052 0.4473940 0.4473940 0.4807253 0.4807253 0.4989082 0.4989082 0.5548081 0.5548081 0.6432907 0.6432907 0.6834377 0.6834377 0.7975216 0.7975216 0.8604456 0.8604456 0.9788636 0.9788636 1.0641556 1.0641556 1.1891002 1.1891002 1.2785317 1.2785317 1.3917317 1.3917317 1.4284000 1.4284000 1.6014643 1.6014643 1.6664124 1.6664124 1.7434992 1.7434992 1.7985314 1.7985314 1.8384114 1.8384114 1.9015188 1.9015188 1.9207023 1.9207023 1.9735598 1.9735598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33315 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141926 -6.5141926 -6.5141737 -6.5141737 -6.5119928 -6.5119928 -6.5116664 -6.5116664 -6.5045632 -6.5045632 -6.5045110 -6.5045110 -5.7618695 -5.7618695 -3.3046147 -3.3046147 -3.2771428 -3.2771428 -3.2564450 -3.2564450 -1.5117850 -1.5117850 -1.5109774 -1.5109774 -1.5071182 -1.5071182 -1.5044087 -1.5044087 -1.5037887 -1.5037887 -1.5034417 -1.5034417 -1.5018606 -1.5018606 -1.5005749 -1.5005749 -1.4988518 -1.4988518 -1.4967095 -1.4967095 -0.1510595 -0.1510595 0.0273138 0.0273138 0.2828559 0.2828559 0.3339056 0.3339056 0.4271319 0.4271319 0.4472781 0.4472781 0.4808841 0.4808841 0.4989974 0.4989974 0.5548345 0.5548345 0.6432831 0.6432831 0.6836878 0.6836878 0.7977409 0.7977409 0.8602029 0.8602029 0.9789406 0.9789406 1.0645715 1.0645715 1.1895714 1.1895714 1.2790726 1.2790726 1.3918217 1.3918217 1.4281575 1.4281575 1.6011805 1.6011805 1.6668393 1.6668393 1.7438734 1.7438734 1.7976615 1.7976615 1.8384157 1.8384157 1.9012186 1.9012186 1.9202571 1.9202571 1.9734364 1.9734364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 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= 0.00000 0.50000 0.33260 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141924 -6.5141924 -6.5141735 -6.5141735 -6.5119928 -6.5119928 -6.5116664 -6.5116664 -6.5045632 -6.5045632 -6.5045110 -6.5045110 -5.7618696 -5.7618696 -3.3046129 -3.3046129 -3.2771430 -3.2771430 -3.2564451 -3.2564451 -1.5117916 -1.5117916 -1.5109730 -1.5109730 -1.5071144 -1.5071144 -1.5044045 -1.5044045 -1.5037846 -1.5037846 -1.5034548 -1.5034548 -1.5018615 -1.5018615 -1.5005812 -1.5005812 -1.4988526 -1.4988526 -1.4967098 -1.4967098 -0.1514048 -0.1514048 0.0271515 0.0271515 0.2830980 0.2830980 0.3339046 0.3339046 0.4272578 0.4272578 0.4471620 0.4471620 0.4810420 0.4810420 0.4990876 0.4990876 0.5548610 0.5548610 0.6432756 0.6432756 0.6839400 0.6839400 0.7979587 0.7979587 0.8599607 0.8599607 0.9790194 0.9790194 1.0649901 1.0649901 1.1900414 1.1900414 1.2796126 1.2796126 1.3919150 1.3919150 1.4279157 1.4279157 1.6008966 1.6008966 1.6672650 1.6672650 1.7442458 1.7442458 1.7967868 1.7967868 1.8384206 1.8384206 1.9009144 1.9009144 1.9198223 1.9198223 1.9733116 1.9733116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.33205 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141945 -6.5141945 -6.5141770 -6.5141770 -6.5119929 -6.5119929 -6.5116682 -6.5116682 -6.5045669 -6.5045669 -6.5045111 -6.5045111 -5.7618699 -5.7618699 -3.3046117 -3.3046117 -3.2771432 -3.2771432 -3.2564459 -3.2564459 -1.5117985 -1.5117985 -1.5109694 -1.5109694 -1.5071481 -1.5071481 -1.5044334 -1.5044334 -1.5038210 -1.5038210 -1.5034744 -1.5034744 -1.5019029 -1.5019029 -1.5006048 -1.5006048 -1.4988550 -1.4988550 -1.4967316 -1.4967316 -0.1517500 -0.1517500 0.0269884 0.0269884 0.2833344 0.2833344 0.3339078 0.3339078 0.4273807 0.4273807 0.4470408 0.4470408 0.4811950 0.4811950 0.4991766 0.4991766 0.5548876 0.5548876 0.6432649 0.6432649 0.6841942 0.6841942 0.7981692 0.7981692 0.8597173 0.8597173 0.9790992 0.9790992 1.0654085 1.0654085 1.1905103 1.1905103 1.2801488 1.2801488 1.3919996 1.3919996 1.4276675 1.4276675 1.6006103 1.6006103 1.6676798 1.6676798 1.7446112 1.7446112 1.7959043 1.7959043 1.8383891 1.8383891 1.9005955 1.9005955 1.9193907 1.9193907 1.9730236 1.9730236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33150 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141943 -6.5141943 -6.5141767 -6.5141767 -6.5119929 -6.5119929 -6.5116682 -6.5116682 -6.5045669 -6.5045669 -6.5045112 -6.5045112 -5.7618700 -5.7618700 -3.3046099 -3.3046099 -3.2771434 -3.2771434 -3.2564460 -3.2564460 -1.5118052 -1.5118052 -1.5109650 -1.5109650 -1.5071444 -1.5071444 -1.5044292 -1.5044292 -1.5038170 -1.5038170 -1.5034875 -1.5034875 -1.5019039 -1.5019039 -1.5006111 -1.5006111 -1.4988558 -1.4988558 -1.4967320 -1.4967320 -0.1520947 -0.1520947 0.0268247 0.0268247 0.2835651 0.2835651 0.3339199 0.3339199 0.4275051 0.4275051 0.4469241 0.4469241 0.4813511 0.4813511 0.4992688 0.4992688 0.5549144 0.5549144 0.6432576 0.6432576 0.6844504 0.6844504 0.7983837 0.7983837 0.8594763 0.8594763 0.9791815 0.9791815 1.0658320 1.0658320 1.1909782 1.1909782 1.2806870 1.2806870 1.3920995 1.3920995 1.4274269 1.4274269 1.6003263 1.6003263 1.6681032 1.6681032 1.7449799 1.7449799 1.7950207 1.7950207 1.8383952 1.8383952 1.9002829 1.9002829 1.9189772 1.9189772 1.9728944 1.9728944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.33095 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141941 -6.5141941 -6.5141765 -6.5141765 -6.5119929 -6.5119929 -6.5116682 -6.5116682 -6.5045669 -6.5045669 -6.5045112 -6.5045112 -5.7618701 -5.7618701 -3.3046080 -3.3046080 -3.2771435 -3.2771435 -3.2564462 -3.2564462 -1.5118119 -1.5118119 -1.5109606 -1.5109606 -1.5071406 -1.5071406 -1.5044249 -1.5044249 -1.5038129 -1.5038129 -1.5035007 -1.5035007 -1.5019049 -1.5019049 -1.5006174 -1.5006174 -1.4988566 -1.4988566 -1.4967323 -1.4967323 -0.1524391 -0.1524391 0.0266605 0.0266605 0.2837900 0.2837900 0.3339387 0.3339387 0.4276289 0.4276289 0.4468072 0.4468072 0.4815063 0.4815063 0.4993619 0.4993619 0.5549414 0.5549414 0.6432504 0.6432504 0.6847088 0.6847088 0.7985967 0.7985967 0.8592359 0.8592359 0.9792656 0.9792656 1.0662580 1.0662580 1.1914448 1.1914448 1.2812244 1.2812244 1.3922028 1.3922028 1.4271870 1.4271870 1.6000423 1.6000423 1.6685253 1.6685253 1.7453465 1.7453465 1.7941327 1.7941327 1.8384018 1.8384018 1.8999661 1.8999661 1.9185741 1.9185741 1.9727634 1.9727634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.33040 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141940 -6.5141940 -6.5141762 -6.5141762 -6.5119930 -6.5119930 -6.5116682 -6.5116682 -6.5045669 -6.5045669 -6.5045113 -6.5045113 -5.7618702 -5.7618702 -3.3046062 -3.3046062 -3.2771437 -3.2771437 -3.2564464 -3.2564464 -1.5118187 -1.5118187 -1.5109562 -1.5109562 -1.5071368 -1.5071368 -1.5044207 -1.5044207 -1.5038089 -1.5038089 -1.5035138 -1.5035138 -1.5019060 -1.5019060 -1.5006237 -1.5006237 -1.4988574 -1.4988574 -1.4967327 -1.4967327 -0.1527831 -0.1527831 0.0264956 0.0264956 0.2840088 0.2840088 0.3339643 0.3339643 0.4277519 0.4277519 0.4466901 0.4466901 0.4816605 0.4816605 0.4994559 0.4994559 0.5549685 0.5549685 0.6432434 0.6432434 0.6849692 0.6849692 0.7988080 0.7988080 0.8589961 0.8589961 0.9793516 0.9793516 1.0666864 1.0666864 1.1919104 1.1919104 1.2817610 1.2817610 1.3923094 1.3923094 1.4269476 1.4269476 1.5997583 1.5997583 1.6689462 1.6689462 1.7457110 1.7457110 1.7932406 1.7932406 1.8384090 1.8384090 1.8996453 1.8996453 1.9181817 1.9181817 1.9726305 1.9726305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32985 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141938 -6.5141938 -6.5141760 -6.5141760 -6.5119930 -6.5119930 -6.5116683 -6.5116683 -6.5045669 -6.5045669 -6.5045114 -6.5045114 -5.7618703 -5.7618703 -3.3046043 -3.3046043 -3.2771439 -3.2771439 -3.2564465 -3.2564465 -1.5118254 -1.5118254 -1.5109518 -1.5109518 -1.5071329 -1.5071329 -1.5044164 -1.5044164 -1.5038048 -1.5038048 -1.5035270 -1.5035270 -1.5019070 -1.5019070 -1.5006300 -1.5006300 -1.4988582 -1.4988582 -1.4967330 -1.4967330 -0.1531268 -0.1531268 0.0263302 0.0263302 0.2842216 0.2842216 0.3339969 0.3339969 0.4278741 0.4278741 0.4465729 0.4465729 0.4818139 0.4818139 0.4995509 0.4995509 0.5549958 0.5549958 0.6432364 0.6432364 0.6852318 0.6852318 0.7990177 0.7990177 0.8587568 0.8587568 0.9794394 0.9794394 1.0671172 1.0671172 1.1923747 1.1923747 1.2822967 1.2822967 1.3924193 1.3924193 1.4267090 1.4267090 1.5994743 1.5994743 1.6693659 1.6693659 1.7460731 1.7460731 1.7923445 1.7923445 1.8384167 1.8384167 1.8993205 1.8993205 1.9177997 1.9177997 1.9724955 1.9724955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32930 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141936 -6.5141936 -6.5141757 -6.5141757 -6.5119930 -6.5119930 -6.5116683 -6.5116683 -6.5045669 -6.5045669 -6.5045114 -6.5045114 -5.7618704 -5.7618704 -3.3046025 -3.3046025 -3.2771441 -3.2771441 -3.2564467 -3.2564467 -1.5118322 -1.5118322 -1.5109473 -1.5109473 -1.5071291 -1.5071291 -1.5044122 -1.5044122 -1.5038008 -1.5038008 -1.5035401 -1.5035401 -1.5019081 -1.5019081 -1.5006363 -1.5006363 -1.4988590 -1.4988590 -1.4967334 -1.4967334 -0.1534702 -0.1534702 0.0261641 0.0261641 0.2844283 0.2844283 0.3340364 0.3340364 0.4279956 0.4279956 0.4464554 0.4464554 0.4819663 0.4819663 0.4996468 0.4996468 0.5550232 0.5550232 0.6432296 0.6432296 0.6854964 0.6854964 0.7992258 0.7992258 0.8585182 0.8585182 0.9795292 0.9795292 1.0675505 1.0675505 1.1928379 1.1928379 1.2828316 1.2828316 1.3925326 1.3925326 1.4264710 1.4264710 1.5991903 1.5991903 1.6697843 1.6697843 1.7464327 1.7464327 1.7914446 1.7914446 1.8384250 1.8384250 1.8989917 1.8989917 1.9174282 1.9174282 1.9723582 1.9723582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32874 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141934 -6.5141934 -6.5141755 -6.5141755 -6.5119930 -6.5119930 -6.5116683 -6.5116683 -6.5045669 -6.5045669 -6.5045115 -6.5045115 -5.7618705 -5.7618705 -3.3046006 -3.3046006 -3.2771442 -3.2771442 -3.2564468 -3.2564468 -1.5118390 -1.5118390 -1.5109429 -1.5109429 -1.5071253 -1.5071253 -1.5044079 -1.5044079 -1.5037968 -1.5037968 -1.5035533 -1.5035533 -1.5019091 -1.5019091 -1.5006426 -1.5006426 -1.4988598 -1.4988598 -1.4967337 -1.4967337 -0.1538133 -0.1538133 0.0259975 0.0259975 0.2846286 0.2846286 0.3340830 0.3340830 0.4281163 0.4281163 0.4463378 0.4463378 0.4821178 0.4821178 0.4997436 0.4997436 0.5550508 0.5550508 0.6432230 0.6432230 0.6857631 0.6857631 0.7994321 0.7994321 0.8582802 0.8582802 0.9796209 0.9796209 1.0679860 1.0679860 1.1932998 1.1932998 1.2833655 1.2833655 1.3926493 1.3926493 1.4262337 1.4262337 1.5989063 1.5989063 1.6702015 1.6702015 1.7467897 1.7467897 1.7905412 1.7905412 1.8384337 1.8384337 1.8986590 1.8986590 1.9170671 1.9170671 1.9722185 1.9722185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32819 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141932 -6.5141932 -6.5141752 -6.5141752 -6.5119930 -6.5119930 -6.5116683 -6.5116683 -6.5045669 -6.5045669 -6.5045115 -6.5045115 -5.7618706 -5.7618706 -3.3045988 -3.3045988 -3.2771444 -3.2771444 -3.2564470 -3.2564470 -1.5118458 -1.5118458 -1.5109384 -1.5109384 -1.5071214 -1.5071214 -1.5044037 -1.5044037 -1.5037928 -1.5037928 -1.5035664 -1.5035664 -1.5019102 -1.5019102 -1.5006489 -1.5006489 -1.4988605 -1.4988605 -1.4967341 -1.4967341 -0.1541560 -0.1541560 0.0258303 0.0258303 0.2848226 0.2848226 0.3341368 0.3341368 0.4282363 0.4282363 0.4462201 0.4462201 0.4822684 0.4822684 0.4998413 0.4998413 0.5550785 0.5550785 0.6432164 0.6432164 0.6860319 0.6860319 0.7996368 0.7996368 0.8580427 0.8580427 0.9797146 0.9797146 1.0684240 1.0684240 1.1937605 1.1937605 1.2838987 1.2838987 1.3927694 1.3927694 1.4259970 1.4259970 1.5986224 1.5986224 1.6706174 1.6706174 1.7471438 1.7471438 1.7896344 1.7896344 1.8384431 1.8384431 1.8983225 1.8983225 1.9167164 1.9167164 1.9720763 1.9720763 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32764 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141930 -6.5141930 -6.5141750 -6.5141750 -6.5119930 -6.5119930 -6.5116684 -6.5116684 -6.5045669 -6.5045669 -6.5045116 -6.5045116 -5.7618707 -5.7618707 -3.3045969 -3.3045969 -3.2771446 -3.2771446 -3.2564471 -3.2564471 -1.5118527 -1.5118527 -1.5109340 -1.5109340 -1.5071176 -1.5071176 -1.5043994 -1.5043994 -1.5037888 -1.5037888 -1.5035795 -1.5035795 -1.5019112 -1.5019112 -1.5006552 -1.5006552 -1.4988613 -1.4988613 -1.4967345 -1.4967345 -0.1544984 -0.1544984 0.0256625 0.0256625 0.2850102 0.2850102 0.3341977 0.3341977 0.4283555 0.4283555 0.4461023 0.4461023 0.4824180 0.4824180 0.4999399 0.4999399 0.5551063 0.5551063 0.6432100 0.6432100 0.6863028 0.6863028 0.7998397 0.7998397 0.8578059 0.8578059 0.9798103 0.9798103 1.0688642 1.0688642 1.1942199 1.1942199 1.2844310 1.2844310 1.3928928 1.3928928 1.4257610 1.4257610 1.5983384 1.5983384 1.6710321 1.6710321 1.7474948 1.7474948 1.7887245 1.7887245 1.8384529 1.8384529 1.8979822 1.8979822 1.9163759 1.9163759 1.9719314 1.9719314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32709 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141928 -6.5141928 -6.5141747 -6.5141747 -6.5119930 -6.5119930 -6.5116684 -6.5116684 -6.5045669 -6.5045669 -6.5045117 -6.5045117 -5.7618708 -5.7618708 -3.3045950 -3.3045950 -3.2771448 -3.2771448 -3.2564473 -3.2564473 -1.5118596 -1.5118596 -1.5109295 -1.5109295 -1.5071137 -1.5071137 -1.5043951 -1.5043951 -1.5037848 -1.5037848 -1.5035926 -1.5035926 -1.5019123 -1.5019123 -1.5006616 -1.5006616 -1.4988621 -1.4988621 -1.4967348 -1.4967348 -0.1548405 -0.1548405 0.0254942 0.0254942 0.2851912 0.2851912 0.3342659 0.3342659 0.4284739 0.4284739 0.4459845 0.4459845 0.4825667 0.4825667 0.5000393 0.5000393 0.5551343 0.5551343 0.6432037 0.6432037 0.6865759 0.6865759 0.8000409 0.8000409 0.8575697 0.8575697 0.9799081 0.9799081 1.0693067 1.0693067 1.1946780 1.1946780 1.2849624 1.2849624 1.3930197 1.3930197 1.4255257 1.4255257 1.5980544 1.5980544 1.6714454 1.6714454 1.7478426 1.7478426 1.7878118 1.7878118 1.8384633 1.8384633 1.8976384 1.8976384 1.9160456 1.9160456 1.9717836 1.9717836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32654 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141926 -6.5141926 -6.5141745 -6.5141745 -6.5119930 -6.5119930 -6.5116684 -6.5116684 -6.5045669 -6.5045669 -6.5045117 -6.5045117 -5.7618709 -5.7618709 -3.3045932 -3.3045932 -3.2771449 -3.2771449 -3.2564474 -3.2564474 -1.5118665 -1.5118665 -1.5109250 -1.5109250 -1.5071098 -1.5071098 -1.5043909 -1.5043909 -1.5037810 -1.5037810 -1.5036057 -1.5036057 -1.5019133 -1.5019133 -1.5006679 -1.5006679 -1.4988629 -1.4988629 -1.4967352 -1.4967352 -0.1551822 -0.1551822 0.0253253 0.0253253 0.2853657 0.2853657 0.3343415 0.3343415 0.4285916 0.4285916 0.4458665 0.4458665 0.4827144 0.4827144 0.5001397 0.5001397 0.5551623 0.5551623 0.6431976 0.6431976 0.6868510 0.6868510 0.8002404 0.8002404 0.8573341 0.8573341 0.9800079 0.9800079 1.0697515 1.0697515 1.1951348 1.1951348 1.2854929 1.2854929 1.3931500 1.3931500 1.4252912 1.4252912 1.5977705 1.5977705 1.6718575 1.6718575 1.7481869 1.7481869 1.7868964 1.7868964 1.8384743 1.8384743 1.8972910 1.8972910 1.9157254 1.9157254 1.9716327 1.9716327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32599 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141925 -6.5141925 -6.5141742 -6.5141742 -6.5119931 -6.5119931 -6.5116684 -6.5116684 -6.5045669 -6.5045669 -6.5045118 -6.5045118 -5.7618710 -5.7618710 -3.3045913 -3.3045913 -3.2771451 -3.2771451 -3.2564476 -3.2564476 -1.5118734 -1.5118734 -1.5109205 -1.5109205 -1.5071059 -1.5071059 -1.5043866 -1.5043866 -1.5037771 -1.5037771 -1.5036187 -1.5036187 -1.5019144 -1.5019144 -1.5006742 -1.5006742 -1.4988637 -1.4988637 -1.4967355 -1.4967355 -0.1555236 -0.1555236 0.0251559 0.0251559 0.2855336 0.2855336 0.3344244 0.3344244 0.4287084 0.4287084 0.4457486 0.4457486 0.4828613 0.4828613 0.5002409 0.5002409 0.5551905 0.5551905 0.6431916 0.6431916 0.6871283 0.6871283 0.8004382 0.8004382 0.8570992 0.8570992 0.9801098 0.9801098 1.0701985 1.0701985 1.1955903 1.1955903 1.2860226 1.2860226 1.3932837 1.3932837 1.4250573 1.4250573 1.5974866 1.5974866 1.6722682 1.6722682 1.7485273 1.7485273 1.7859788 1.7859788 1.8384858 1.8384858 1.8969403 1.8969403 1.9154150 1.9154150 1.9714786 1.9714786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32544 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141923 -6.5141923 -6.5141740 -6.5141740 -6.5119931 -6.5119931 -6.5116685 -6.5116685 -6.5045669 -6.5045669 -6.5045118 -6.5045118 -5.7618711 -5.7618711 -3.3045894 -3.3045894 -3.2771453 -3.2771453 -3.2564477 -3.2564477 -1.5118803 -1.5118803 -1.5109160 -1.5109160 -1.5071020 -1.5071020 -1.5043823 -1.5043823 -1.5037734 -1.5037734 -1.5036316 -1.5036316 -1.5019154 -1.5019154 -1.5006805 -1.5006805 -1.4988645 -1.4988645 -1.4967359 -1.4967359 -0.1558647 -0.1558647 0.0249860 0.0249860 0.2856947 0.2856947 0.3345148 0.3345148 0.4288245 0.4288245 0.4456306 0.4456306 0.4830071 0.4830071 0.5003429 0.5003429 0.5552188 0.5552188 0.6431858 0.6431858 0.6874078 0.6874078 0.8006341 0.8006341 0.8568648 0.8568648 0.9802138 0.9802138 1.0706477 1.0706477 1.1960445 1.1960445 1.2865515 1.2865515 1.3934208 1.3934208 1.4248242 1.4248242 1.5972028 1.5972028 1.6726776 1.6726776 1.7488635 1.7488635 1.7850592 1.7850592 1.8384979 1.8384979 1.8965864 1.8965864 1.9151145 1.9151145 1.9713212 1.9713212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32489 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141921 -6.5141921 -6.5141737 -6.5141737 -6.5119931 -6.5119931 -6.5116685 -6.5116685 -6.5045669 -6.5045669 -6.5045119 -6.5045119 -5.7618712 -5.7618712 -3.3045875 -3.3045875 -3.2771454 -3.2771454 -3.2564479 -3.2564479 -1.5118873 -1.5118873 -1.5109115 -1.5109115 -1.5070981 -1.5070981 -1.5043780 -1.5043780 -1.5037698 -1.5037698 -1.5036444 -1.5036444 -1.5019165 -1.5019165 -1.5006868 -1.5006868 -1.4988653 -1.4988653 -1.4967362 -1.4967362 -0.1562054 -0.1562054 0.0248155 0.0248155 0.2858491 0.2858491 0.3346126 0.3346126 0.4289397 0.4289397 0.4455127 0.4455127 0.4831521 0.4831521 0.5004457 0.5004457 0.5552472 0.5552472 0.6431801 0.6431801 0.6876893 0.6876893 0.8008283 0.8008283 0.8566311 0.8566311 0.9803201 0.9803201 1.0710990 1.0710990 1.1964973 1.1964973 1.2870795 1.2870795 1.3935614 1.3935614 1.4245918 1.4245918 1.5969190 1.5969190 1.6730857 1.6730857 1.7491953 1.7491953 1.7841380 1.7841380 1.8385105 1.8385105 1.8962294 1.8962294 1.9148235 1.9148235 1.9711602 1.9711602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32434 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141919 -6.5141919 -6.5141735 -6.5141735 -6.5119931 -6.5119931 -6.5116685 -6.5116685 -6.5045669 -6.5045669 -6.5045120 -6.5045120 -5.7618713 -5.7618713 -3.3045857 -3.3045857 -3.2771456 -3.2771456 -3.2564481 -3.2564481 -1.5118943 -1.5118943 -1.5109069 -1.5109069 -1.5070942 -1.5070942 -1.5043738 -1.5043738 -1.5037664 -1.5037664 -1.5036570 -1.5036570 -1.5019175 -1.5019175 -1.5006931 -1.5006931 -1.4988661 -1.4988661 -1.4967366 -1.4967366 -0.1565457 -0.1565457 0.0246445 0.0246445 0.2859967 0.2859967 0.3347179 0.3347179 0.4290541 0.4290541 0.4453948 0.4453948 0.4832961 0.4832961 0.5005493 0.5005493 0.5552758 0.5552758 0.6431746 0.6431746 0.6879731 0.6879731 0.8010207 0.8010207 0.8563980 0.8563980 0.9804284 0.9804284 1.0715526 1.0715526 1.1969487 1.1969487 1.2876066 1.2876066 1.3937054 1.3937054 1.4243601 1.4243601 1.5966353 1.5966353 1.6734924 1.6734924 1.7495222 1.7495222 1.7832157 1.7832157 1.8385237 1.8385237 1.8958695 1.8958695 1.9145420 1.9145420 1.9709954 1.9709954 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32379 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141917 -6.5141917 -6.5141732 -6.5141732 -6.5119931 -6.5119931 -6.5116685 -6.5116685 -6.5045669 -6.5045669 -6.5045120 -6.5045120 -5.7618714 -5.7618714 -3.3045838 -3.3045838 -3.2771458 -3.2771458 -3.2564482 -3.2564482 -1.5119013 -1.5119013 -1.5109024 -1.5109024 -1.5070903 -1.5070903 -1.5043695 -1.5043695 -1.5037633 -1.5037633 -1.5036693 -1.5036693 -1.5019186 -1.5019186 -1.5006994 -1.5006994 -1.4988669 -1.4988669 -1.4967369 -1.4967369 -0.1568857 -0.1568857 0.0244729 0.0244729 0.2861375 0.2861375 0.3348307 0.3348307 0.4291677 0.4291677 0.4452770 0.4452770 0.4834392 0.4834392 0.5006537 0.5006537 0.5553044 0.5553044 0.6431692 0.6431692 0.6882590 0.6882590 0.8012112 0.8012112 0.8561656 0.8561656 0.9805391 0.9805391 1.0720083 1.0720083 1.1973987 1.1973987 1.2881329 1.2881329 1.3938529 1.3938529 1.4241292 1.4241292 1.5963517 1.5963517 1.6738977 1.6738977 1.7498437 1.7498437 1.7822927 1.7822927 1.8385376 1.8385376 1.8955070 1.8955070 1.9142697 1.9142697 1.9708267 1.9708267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32324 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141915 -6.5141915 -6.5141730 -6.5141730 -6.5119931 -6.5119931 -6.5116686 -6.5116686 -6.5045670 -6.5045670 -6.5045121 -6.5045121 -5.7618715 -5.7618715 -3.3045819 -3.3045819 -3.2771460 -3.2771460 -3.2564484 -3.2564484 -1.5119083 -1.5119083 -1.5108978 -1.5108978 -1.5070863 -1.5070863 -1.5043652 -1.5043652 -1.5037607 -1.5037607 -1.5036812 -1.5036812 -1.5019196 -1.5019196 -1.5007057 -1.5007057 -1.4988676 -1.4988676 -1.4967372 -1.4967372 -0.1572254 -0.1572254 0.0243009 0.0243009 0.2862714 0.2862714 0.3349511 0.3349511 0.4292805 0.4292805 0.4451593 0.4451593 0.4835814 0.4835814 0.5007589 0.5007589 0.5553331 0.5553331 0.6431640 0.6431640 0.6885470 0.6885470 0.8014000 0.8014000 0.8559338 0.8559338 0.9806519 0.9806519 1.0724661 1.0724661 1.1978472 1.1978472 1.2886584 1.2886584 1.3940037 1.3940037 1.4238992 1.4238992 1.5960681 1.5960681 1.6743016 1.6743016 1.7501593 1.7501593 1.7813696 1.7813696 1.8385520 1.8385520 1.8951418 1.8951418 1.9140065 1.9140065 1.9706539 1.9706539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32269 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141913 -6.5141913 -6.5141727 -6.5141727 -6.5119931 -6.5119931 -6.5116686 -6.5116686 -6.5045670 -6.5045670 -6.5045121 -6.5045121 -5.7618716 -5.7618716 -3.3045800 -3.3045800 -3.2771462 -3.2771462 -3.2564485 -3.2564485 -1.5119153 -1.5119153 -1.5108933 -1.5108933 -1.5070824 -1.5070824 -1.5043610 -1.5043610 -1.5037589 -1.5037589 -1.5036922 -1.5036922 -1.5019207 -1.5019207 -1.5007120 -1.5007120 -1.4988684 -1.4988684 -1.4967376 -1.4967376 -0.1575647 -0.1575647 0.0241284 0.0241284 0.2863984 0.2863984 0.3350789 0.3350789 0.4293924 0.4293924 0.4450417 0.4450417 0.4837226 0.4837226 0.5008648 0.5008648 0.5553620 0.5553620 0.6431590 0.6431590 0.6888372 0.6888372 0.8015869 0.8015869 0.8557026 0.8557026 0.9807670 0.9807670 1.0729260 1.0729260 1.1982943 1.1982943 1.2891830 1.2891830 1.3941580 1.3941580 1.4236699 1.4236699 1.5957846 1.5957846 1.6747042 1.6747042 1.7504684 1.7504684 1.7804470 1.7804470 1.8385671 1.8385671 1.8947744 1.8947744 1.9137523 1.9137523 1.9704768 1.9704768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32214 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141911 -6.5141911 -6.5141724 -6.5141724 -6.5119931 -6.5119931 -6.5116686 -6.5116686 -6.5045670 -6.5045670 -6.5045122 -6.5045122 -5.7618717 -5.7618717 -3.3045781 -3.3045781 -3.2771463 -3.2771463 -3.2564487 -3.2564487 -1.5119224 -1.5119224 -1.5108887 -1.5108887 -1.5070784 -1.5070784 -1.5043567 -1.5043567 -1.5037585 -1.5037585 -1.5037018 -1.5037018 -1.5019218 -1.5019218 -1.5007183 -1.5007183 -1.4988692 -1.4988692 -1.4967379 -1.4967379 -0.1579036 -0.1579036 0.0239553 0.0239553 0.2865185 0.2865185 0.3352144 0.3352144 0.4295034 0.4295034 0.4449243 0.4449243 0.4838630 0.4838630 0.5009715 0.5009715 0.5553909 0.5553909 0.6431541 0.6431541 0.6891296 0.6891296 0.8017719 0.8017719 0.8554721 0.8554721 0.9808844 0.9808844 1.0733879 1.0733879 1.1987400 1.1987400 1.2897067 1.2897067 1.3943158 1.3943158 1.4234414 1.4234414 1.5955012 1.5955012 1.6751053 1.6751053 1.7507704 1.7507704 1.7795255 1.7795255 1.8385827 1.8385827 1.8944048 1.8944048 1.9135067 1.9135067 1.9702951 1.9702951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32159 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141909 -6.5141909 -6.5141722 -6.5141722 -6.5119931 -6.5119931 -6.5116686 -6.5116686 -6.5045670 -6.5045670 -6.5045123 -6.5045123 -5.7618719 -5.7618719 -3.3045762 -3.3045762 -3.2771465 -3.2771465 -3.2564488 -3.2564488 -1.5119295 -1.5119295 -1.5108841 -1.5108841 -1.5070744 -1.5070744 -1.5043525 -1.5043525 -1.5037603 -1.5037603 -1.5037092 -1.5037092 -1.5019228 -1.5019228 -1.5007246 -1.5007246 -1.4988700 -1.4988700 -1.4967383 -1.4967383 -0.1582422 -0.1582422 0.0237818 0.0237818 0.2866317 0.2866317 0.3353573 0.3353573 0.4296136 0.4296136 0.4448071 0.4448071 0.4840024 0.4840024 0.5010788 0.5010788 0.5554199 0.5554199 0.6431495 0.6431495 0.6894242 0.6894242 0.8019550 0.8019550 0.8552422 0.8552422 0.9810042 0.9810042 1.0738519 1.0738519 1.1991842 1.1991842 1.2902297 1.2902297 1.3944770 1.3944770 1.4232137 1.4232137 1.5952178 1.5952178 1.6755050 1.6755050 1.7510644 1.7510644 1.7786062 1.7786062 1.8385991 1.8385991 1.8940332 1.8940332 1.9132697 1.9132697 1.9701088 1.9701088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.32104 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141907 -6.5141907 -6.5141719 -6.5141719 -6.5119932 -6.5119932 -6.5116687 -6.5116687 -6.5045670 -6.5045670 -6.5045123 -6.5045123 -5.7618720 -5.7618720 -3.3045743 -3.3045743 -3.2771467 -3.2771467 -3.2564490 -3.2564490 -1.5119366 -1.5119366 -1.5108795 -1.5108795 -1.5070705 -1.5070705 -1.5043482 -1.5043482 -1.5037652 -1.5037652 -1.5037136 -1.5037136 -1.5019239 -1.5019239 -1.5007309 -1.5007309 -1.4988708 -1.4988708 -1.4967386 -1.4967386 -0.1585804 -0.1585804 0.0236078 0.0236078 0.2867380 0.2867380 0.3355078 0.3355078 0.4297229 0.4297229 0.4446901 0.4446901 0.4841409 0.4841409 0.5011869 0.5011869 0.5554490 0.5554490 0.6431450 0.6431450 0.6897209 0.6897209 0.8021363 0.8021363 0.8550130 0.8550130 0.9811263 0.9811263 1.0743179 1.0743179 1.1996268 1.1996268 1.2907518 1.2907518 1.3946416 1.3946416 1.4229869 1.4229869 1.5949346 1.5949346 1.6759033 1.6759033 1.7513494 1.7513494 1.7776897 1.7776897 1.8386161 1.8386161 1.8936598 1.8936598 1.9130410 1.9130410 1.9699176 1.9699176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.32048 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141905 -6.5141717 -6.5141717 -6.5119932 -6.5119932 -6.5116687 -6.5116687 -6.5045670 -6.5045670 -6.5045124 -6.5045124 -5.7618721 -5.7618721 -3.3045724 -3.3045724 -3.2771469 -3.2771469 -3.2564491 -3.2564491 -1.5119437 -1.5119437 -1.5108749 -1.5108749 -1.5070665 -1.5070665 -1.5043440 -1.5043440 -1.5037729 -1.5037729 -1.5037151 -1.5037151 -1.5019250 -1.5019250 -1.5007372 -1.5007372 -1.4988716 -1.4988716 -1.4967390 -1.4967390 -0.1589183 -0.1589183 0.0234334 0.0234334 0.2868373 0.2868373 0.3356658 0.3356658 0.4298313 0.4298313 0.4445734 0.4445734 0.4842785 0.4842785 0.5012956 0.5012956 0.5554782 0.5554782 0.6431407 0.6431407 0.6900198 0.6900198 0.8023157 0.8023157 0.8547845 0.8547845 0.9812507 0.9812507 1.0747860 1.0747860 1.2000680 1.2000680 1.2912731 1.2912731 1.3948096 1.3948096 1.4227610 1.4227610 1.5946515 1.5946515 1.6763001 1.6763001 1.7516244 1.7516244 1.7767774 1.7767774 1.8386337 1.8386337 1.8932849 1.8932849 1.9128204 1.9128204 1.9697212 1.9697212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31993 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141904 -6.5141904 -6.5141714 -6.5141714 -6.5119932 -6.5119932 -6.5116687 -6.5116687 -6.5045670 -6.5045670 -6.5045124 -6.5045124 -5.7618722 -5.7618722 -3.3045705 -3.3045705 -3.2771470 -3.2771470 -3.2564493 -3.2564493 -1.5119509 -1.5119509 -1.5108703 -1.5108703 -1.5070625 -1.5070625 -1.5043397 -1.5043397 -1.5037827 -1.5037827 -1.5037145 -1.5037145 -1.5019260 -1.5019260 -1.5007435 -1.5007435 -1.4988723 -1.4988723 -1.4967393 -1.4967393 -0.1592558 -0.1592558 0.0232585 0.0232585 0.2869298 0.2869298 0.3358312 0.3358312 0.4299387 0.4299387 0.4444569 0.4444569 0.4844152 0.4844152 0.5014050 0.5014050 0.5555074 0.5555074 0.6431365 0.6431365 0.6903210 0.6903210 0.8024931 0.8024931 0.8545566 0.8545566 0.9813776 0.9813776 1.0752559 1.0752559 1.2005075 1.2005075 1.2917935 1.2917935 1.3949810 1.3949810 1.4225359 1.4225359 1.5943685 1.5943685 1.6766954 1.6766954 1.7518881 1.7518881 1.7758705 1.7758705 1.8386521 1.8386521 1.8929085 1.8929085 1.9126077 1.9126077 1.9695195 1.9695195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31938 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141902 -6.5141902 -6.5141712 -6.5141712 -6.5119932 -6.5119932 -6.5116687 -6.5116687 -6.5045670 -6.5045670 -6.5045125 -6.5045125 -5.7618723 -5.7618723 -3.3045686 -3.3045686 -3.2771472 -3.2771472 -3.2564495 -3.2564495 -1.5119581 -1.5119581 -1.5108656 -1.5108656 -1.5070585 -1.5070585 -1.5043355 -1.5043355 -1.5037939 -1.5037939 -1.5037125 -1.5037125 -1.5019271 -1.5019271 -1.5007497 -1.5007497 -1.4988731 -1.4988731 -1.4967397 -1.4967397 -0.1595929 -0.1595929 0.0230831 0.0230831 0.2870154 0.2870154 0.3360041 0.3360041 0.4300452 0.4300452 0.4443408 0.4443408 0.4845511 0.4845511 0.5015151 0.5015151 0.5555368 0.5555368 0.6431326 0.6431326 0.6906243 0.6906243 0.8026687 0.8026687 0.8543294 0.8543294 0.9815069 0.9815069 1.0757279 1.0757279 1.2009456 1.2009456 1.2923131 1.2923131 1.3951558 1.3951558 1.4223118 1.4223118 1.5940856 1.5940856 1.6770893 1.6770893 1.7521389 1.7521389 1.7749706 1.7749706 1.8386712 1.8386712 1.8925310 1.8925310 1.9124028 1.9124028 1.9693123 1.9693123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31883 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141900 -6.5141900 -6.5141709 -6.5141709 -6.5119932 -6.5119932 -6.5116688 -6.5116688 -6.5045670 -6.5045670 -6.5045125 -6.5045125 -5.7618724 -5.7618724 -3.3045666 -3.3045666 -3.2771474 -3.2771474 -3.2564496 -3.2564496 -1.5119653 -1.5119653 -1.5108610 -1.5108610 -1.5070544 -1.5070544 -1.5043313 -1.5043313 -1.5038059 -1.5038059 -1.5037097 -1.5037097 -1.5019282 -1.5019282 -1.5007560 -1.5007560 -1.4988739 -1.4988739 -1.4967400 -1.4967400 -0.1599296 -0.1599296 0.0229072 0.0229072 0.2870941 0.2870941 0.3361845 0.3361845 0.4301508 0.4301508 0.4442250 0.4442250 0.4846860 0.4846860 0.5016257 0.5016257 0.5555662 0.5555662 0.6431289 0.6431289 0.6909298 0.6909298 0.8028423 0.8028423 0.8541028 0.8541028 0.9816386 0.9816386 1.0762018 1.0762018 1.2013820 1.2013820 1.2928320 1.2928320 1.3953340 1.3953340 1.4220886 1.4220886 1.5938028 1.5938028 1.6774817 1.6774817 1.7523750 1.7523750 1.7740795 1.7740795 1.8386910 1.8386910 1.8921524 1.8921524 1.9122054 1.9122054 1.9690994 1.9690994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31828 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141898 -6.5141898 -6.5141706 -6.5141706 -6.5119932 -6.5119932 -6.5116688 -6.5116688 -6.5045670 -6.5045670 -6.5045126 -6.5045126 -5.7618725 -5.7618725 -3.3045647 -3.3045647 -3.2771476 -3.2771476 -3.2564498 -3.2564498 -1.5119725 -1.5119725 -1.5108563 -1.5108563 -1.5070504 -1.5070504 -1.5043271 -1.5043271 -1.5038183 -1.5038183 -1.5037065 -1.5037065 -1.5019293 -1.5019293 -1.5007623 -1.5007623 -1.4988747 -1.4988747 -1.4967404 -1.4967404 -0.1602660 -0.1602660 0.0227310 0.0227310 0.2871660 0.2871660 0.3363721 0.3363721 0.4302554 0.4302554 0.4441096 0.4441096 0.4848201 0.4848201 0.5017370 0.5017370 0.5555956 0.5555956 0.6431254 0.6431254 0.6912376 0.6912376 0.8030139 0.8030139 0.8538769 0.8538769 0.9817728 0.9817728 1.0766776 1.0766776 1.2018168 1.2018168 1.2933500 1.2933500 1.3955156 1.3955156 1.4218664 1.4218664 1.5935201 1.5935201 1.6778726 1.6778726 1.7525942 1.7525942 1.7731994 1.7731994 1.8387115 1.8387115 1.8917730 1.8917730 1.9120153 1.9120153 1.9688804 1.9688804 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31773 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141896 -6.5141896 -6.5141704 -6.5141704 -6.5119932 -6.5119932 -6.5116688 -6.5116688 -6.5045670 -6.5045670 -6.5045127 -6.5045127 -5.7618726 -5.7618726 -3.3045628 -3.3045628 -3.2771478 -3.2771478 -3.2564499 -3.2564499 -1.5119797 -1.5119797 -1.5108517 -1.5108517 -1.5070464 -1.5070464 -1.5043229 -1.5043229 -1.5038311 -1.5038311 -1.5037030 -1.5037030 -1.5019303 -1.5019303 -1.5007686 -1.5007686 -1.4988755 -1.4988755 -1.4967407 -1.4967407 -0.1606020 -0.1606020 0.0225542 0.0225542 0.2872311 0.2872311 0.3365671 0.3365671 0.4303590 0.4303590 0.4439946 0.4439946 0.4849534 0.4849534 0.5018488 0.5018488 0.5556252 0.5556252 0.6431220 0.6431220 0.6915475 0.6915475 0.8031836 0.8031836 0.8536517 0.8536517 0.9819095 0.9819095 1.0771552 1.0771552 1.2022500 1.2022500 1.2938672 1.2938672 1.3957005 1.3957005 1.4216451 1.4216451 1.5932376 1.5932376 1.6782620 1.6782620 1.7527939 1.7527939 1.7723329 1.7723329 1.8387328 1.8387328 1.8913929 1.8913929 1.9118324 1.9118324 1.9686553 1.9686553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31718 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141894 -6.5141894 -6.5141701 -6.5141701 -6.5119932 -6.5119932 -6.5116688 -6.5116688 -6.5045670 -6.5045670 -6.5045127 -6.5045127 -5.7618727 -5.7618727 -3.3045609 -3.3045609 -3.2771479 -3.2771479 -3.2564501 -3.2564501 -1.5119870 -1.5119870 -1.5108470 -1.5108470 -1.5070423 -1.5070423 -1.5043187 -1.5043187 -1.5038440 -1.5038440 -1.5036992 -1.5036992 -1.5019314 -1.5019314 -1.5007749 -1.5007749 -1.4988762 -1.4988762 -1.4967411 -1.4967411 -0.1609376 -0.1609376 0.0223771 0.0223771 0.2872895 0.2872895 0.3367692 0.3367692 0.4304616 0.4304616 0.4438801 0.4438801 0.4850858 0.4850858 0.5019612 0.5019612 0.5556548 0.5556548 0.6431189 0.6431189 0.6918597 0.6918597 0.8033513 0.8033513 0.8534272 0.8534272 0.9820487 0.9820487 1.0776348 1.0776348 1.2026816 1.2026816 1.2943836 1.2943836 1.3958888 1.3958888 1.4214249 1.4214249 1.5929552 1.5929552 1.6786499 1.6786499 1.7529710 1.7529710 1.7714832 1.7714832 1.8387548 1.8387548 1.8910123 1.8910123 1.9116564 1.9116564 1.9684238 1.9684238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31663 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141892 -6.5141892 -6.5141699 -6.5141699 -6.5119932 -6.5119932 -6.5116689 -6.5116689 -6.5045670 -6.5045670 -6.5045128 -6.5045128 -5.7618728 -5.7618728 -3.3045589 -3.3045589 -3.2771481 -3.2771481 -3.2564503 -3.2564503 -1.5119943 -1.5119943 -1.5108423 -1.5108423 -1.5070383 -1.5070383 -1.5043146 -1.5043146 -1.5038571 -1.5038571 -1.5036953 -1.5036953 -1.5019325 -1.5019325 -1.5007812 -1.5007812 -1.4988770 -1.4988770 -1.4967414 -1.4967414 -0.1612729 -0.1612729 0.0221995 0.0221995 0.2873412 0.2873412 0.3369786 0.3369786 0.4305632 0.4305632 0.4437661 0.4437661 0.4852173 0.4852173 0.5020741 0.5020741 0.5556844 0.5556844 0.6431160 0.6431160 0.6921740 0.6921740 0.8035170 0.8035170 0.8532034 0.8532034 0.9821904 0.9821904 1.0781162 1.0781162 1.2031115 1.2031115 1.2948993 1.2948993 1.3960804 1.3960804 1.4212058 1.4212058 1.5926729 1.5926729 1.6790362 1.6790362 1.7531219 1.7531219 1.7706539 1.7706539 1.8387777 1.8387777 1.8906314 1.8906314 1.9114873 1.9114873 1.9681856 1.9681856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31608 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141890 -6.5141696 -6.5141696 -6.5119932 -6.5119932 -6.5116689 -6.5116689 -6.5045670 -6.5045670 -6.5045128 -6.5045128 -5.7618729 -5.7618729 -3.3045570 -3.3045570 -3.2771483 -3.2771483 -3.2564504 -3.2564504 -1.5120016 -1.5120016 -1.5108377 -1.5108377 -1.5070342 -1.5070342 -1.5043105 -1.5043105 -1.5038702 -1.5038702 -1.5036913 -1.5036913 -1.5019336 -1.5019336 -1.5007874 -1.5007874 -1.4988778 -1.4988778 -1.4967417 -1.4967417 -0.1616078 -0.1616078 0.0220216 0.0220216 0.2873863 0.2873863 0.3371951 0.3371951 0.4306637 0.4306637 0.4436527 0.4436527 0.4853480 0.4853480 0.5021876 0.5021876 0.5557141 0.5557141 0.6431134 0.6431134 0.6924907 0.6924907 0.8036808 0.8036808 0.8529802 0.8529802 0.9823347 0.9823347 1.0785994 1.0785994 1.2035397 1.2035397 1.2954141 1.2954141 1.3962752 1.3962752 1.4209877 1.4209877 1.5923908 1.5923908 1.6794209 1.6794209 1.7532420 1.7532420 1.7698495 1.7698495 1.8388013 1.8388013 1.8902504 1.8902504 1.9113248 1.9113248 1.9679406 1.9679406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31553 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141888 -6.5141888 -6.5141693 -6.5141693 -6.5119933 -6.5119933 -6.5116689 -6.5116689 -6.5045670 -6.5045670 -6.5045129 -6.5045129 -5.7618730 -5.7618730 -3.3045551 -3.3045551 -3.2771485 -3.2771485 -3.2564506 -3.2564506 -1.5120089 -1.5120089 -1.5108330 -1.5108330 -1.5070301 -1.5070301 -1.5043064 -1.5043064 -1.5038834 -1.5038834 -1.5036872 -1.5036872 -1.5019347 -1.5019347 -1.5007937 -1.5007937 -1.4988786 -1.4988786 -1.4967421 -1.4967421 -0.1619423 -0.1619423 0.0218432 0.0218432 0.2874247 0.2874247 0.3374185 0.3374185 0.4307631 0.4307631 0.4435399 0.4435399 0.4854779 0.4854779 0.5023015 0.5023015 0.5557439 0.5557439 0.6431109 0.6431109 0.6928095 0.6928095 0.8038425 0.8038425 0.8527577 0.8527577 0.9824816 0.9824816 1.0790844 1.0790844 1.2039662 1.2039662 1.2959282 1.2959282 1.3964733 1.3964733 1.4207708 1.4207708 1.5921089 1.5921089 1.6798042 1.6798042 1.7533263 1.7533263 1.7690751 1.7690751 1.8388258 1.8388258 1.8898693 1.8898693 1.9111687 1.9111687 1.9676884 1.9676884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31498 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141886 -6.5141886 -6.5141691 -6.5141691 -6.5119933 -6.5119933 -6.5116689 -6.5116689 -6.5045670 -6.5045670 -6.5045130 -6.5045130 -5.7618731 -5.7618731 -3.3045531 -3.3045531 -3.2771486 -3.2771486 -3.2564507 -3.2564507 -1.5120163 -1.5120163 -1.5108283 -1.5108283 -1.5070260 -1.5070260 -1.5043024 -1.5043024 -1.5038967 -1.5038967 -1.5036831 -1.5036831 -1.5019358 -1.5019358 -1.5008000 -1.5008000 -1.4988793 -1.4988793 -1.4967424 -1.4967424 -0.1622764 -0.1622764 0.0216644 0.0216644 0.2874567 0.2874567 0.3376490 0.3376490 0.4308614 0.4308614 0.4434277 0.4434277 0.4856070 0.4856070 0.5024159 0.5024159 0.5557737 0.5557737 0.6431087 0.6431087 0.6931306 0.6931306 0.8040022 0.8040022 0.8525360 0.8525360 0.9826311 0.9826311 1.0795712 1.0795712 1.2043911 1.2043911 1.2964416 1.2964416 1.3966746 1.3966746 1.4205550 1.4205550 1.5918271 1.5918271 1.6801858 1.6801858 1.7533689 1.7533689 1.7683366 1.7683366 1.8388511 1.8388511 1.8894885 1.8894885 1.9110189 1.9110189 1.9674290 1.9674290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31443 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141884 -6.5141884 -6.5141688 -6.5141688 -6.5119933 -6.5119933 -6.5116690 -6.5116690 -6.5045670 -6.5045670 -6.5045130 -6.5045130 -5.7618733 -5.7618733 -3.3045512 -3.3045512 -3.2771488 -3.2771488 -3.2564509 -3.2564509 -1.5120236 -1.5120236 -1.5108235 -1.5108235 -1.5070219 -1.5070219 -1.5042984 -1.5042984 -1.5039099 -1.5039099 -1.5036789 -1.5036789 -1.5019369 -1.5019369 -1.5008062 -1.5008062 -1.4988801 -1.4988801 -1.4967428 -1.4967428 -0.1626101 -0.1626101 0.0214852 0.0214852 0.2874822 0.2874822 0.3378862 0.3378862 0.4309586 0.4309586 0.4433162 0.4433162 0.4857353 0.4857353 0.5025308 0.5025308 0.5558035 0.5558035 0.6431067 0.6431067 0.6934539 0.6934539 0.8041599 0.8041599 0.8523149 0.8523149 0.9827831 0.9827831 1.0800598 1.0800598 1.2048141 1.2048141 1.2969542 1.2969542 1.3968791 1.3968791 1.4203404 1.4203404 1.5915455 1.5915455 1.6805658 1.6805658 1.7533632 1.7533632 1.7676406 1.7676406 1.8388773 1.8388773 1.8891079 1.8891079 1.9108752 1.9108752 1.9671620 1.9671620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31388 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141882 -6.5141882 -6.5141685 -6.5141685 -6.5119933 -6.5119933 -6.5116690 -6.5116690 -6.5045670 -6.5045670 -6.5045131 -6.5045131 -5.7618734 -5.7618734 -3.3045493 -3.3045493 -3.2771490 -3.2771490 -3.2564510 -3.2564510 -1.5120310 -1.5120310 -1.5108188 -1.5108188 -1.5070178 -1.5070178 -1.5042944 -1.5042944 -1.5039232 -1.5039232 -1.5036746 -1.5036746 -1.5019380 -1.5019380 -1.5008125 -1.5008125 -1.4988809 -1.4988809 -1.4967431 -1.4967431 -0.1629434 -0.1629434 0.0213056 0.0213056 0.2875014 0.2875014 0.3381302 0.3381302 0.4310546 0.4310546 0.4432054 0.4432054 0.4858628 0.4858628 0.5026461 0.5026461 0.5558334 0.5558334 0.6431050 0.6431050 0.6937794 0.6937794 0.8043155 0.8043155 0.8520945 0.8520945 0.9829379 0.9829379 1.0805501 1.0805501 1.2052354 1.2052354 1.2974660 1.2974660 1.3970867 1.3970867 1.4201272 1.4201272 1.5912641 1.5912641 1.6809442 1.6809442 1.7533020 1.7533020 1.7669942 1.7669942 1.8389044 1.8389044 1.8887278 1.8887278 1.9107375 1.9107375 1.9668872 1.9668872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31333 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141880 -6.5141683 -6.5141683 -6.5119933 -6.5119933 -6.5116690 -6.5116690 -6.5045670 -6.5045670 -6.5045131 -6.5045131 -5.7618735 -5.7618735 -3.3045473 -3.3045473 -3.2771492 -3.2771492 -3.2564512 -3.2564512 -1.5120384 -1.5120384 -1.5108141 -1.5108141 -1.5070137 -1.5070137 -1.5042905 -1.5042905 -1.5039364 -1.5039364 -1.5036704 -1.5036704 -1.5019391 -1.5019391 -1.5008187 -1.5008187 -1.4988816 -1.4988816 -1.4967435 -1.4967435 -0.1632764 -0.1632764 0.0211257 0.0211257 0.2875143 0.2875143 0.3383809 0.3383809 0.4311494 0.4311494 0.4430954 0.4430954 0.4859895 0.4859895 0.5027617 0.5027617 0.5558633 0.5558633 0.6431034 0.6431034 0.6941072 0.6941072 0.8044691 0.8044691 0.8518748 0.8518748 0.9830952 0.9830952 1.0810421 1.0810421 1.2056550 1.2056550 1.2979771 1.2979771 1.3972974 1.3972974 1.4199152 1.4199152 1.5909828 1.5909828 1.6813211 1.6813211 1.7531783 1.7531783 1.7664045 1.7664045 1.8389323 1.8389323 1.8883483 1.8883483 1.9106056 1.9106056 1.9666044 1.9666044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31278 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141878 -6.5141878 -6.5141680 -6.5141680 -6.5119933 -6.5119933 -6.5116690 -6.5116690 -6.5045670 -6.5045670 -6.5045132 -6.5045132 -5.7618736 -5.7618736 -3.3045454 -3.3045454 -3.2771494 -3.2771494 -3.2564514 -3.2564514 -1.5120458 -1.5120458 -1.5108093 -1.5108093 -1.5070096 -1.5070096 -1.5042867 -1.5042867 -1.5039496 -1.5039496 -1.5036661 -1.5036661 -1.5019402 -1.5019402 -1.5008250 -1.5008250 -1.4988824 -1.4988824 -1.4967438 -1.4967438 -0.1636089 -0.1636089 0.0209453 0.0209453 0.2875210 0.2875210 0.3386381 0.3386381 0.4312430 0.4312430 0.4429863 0.4429863 0.4861155 0.4861155 0.5028778 0.5028778 0.5558933 0.5558933 0.6431022 0.6431022 0.6944372 0.6944372 0.8046206 0.8046206 0.8516559 0.8516559 0.9832553 0.9832553 1.0815359 1.0815359 1.2060728 1.2060728 1.2984875 1.2984875 1.3975111 1.3975111 1.4197046 1.4197046 1.5907017 1.5907017 1.6816963 1.6816963 1.7529854 1.7529854 1.7658783 1.7658783 1.8389611 1.8389611 1.8879696 1.8879696 1.9104794 1.9104794 1.9663135 1.9663135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31222 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141876 -6.5141876 -6.5141678 -6.5141678 -6.5119933 -6.5119933 -6.5116691 -6.5116691 -6.5045670 -6.5045670 -6.5045132 -6.5045132 -5.7618737 -5.7618737 -3.3045434 -3.3045434 -3.2771496 -3.2771496 -3.2564515 -3.2564515 -1.5120533 -1.5120533 -1.5108046 -1.5108046 -1.5070054 -1.5070054 -1.5042829 -1.5042829 -1.5039628 -1.5039628 -1.5036617 -1.5036617 -1.5019413 -1.5019413 -1.5008312 -1.5008312 -1.4988832 -1.4988832 -1.4967441 -1.4967441 -0.1639411 -0.1639411 0.0207646 0.0207646 0.2875216 0.2875216 0.3389017 0.3389017 0.4313353 0.4313353 0.4428780 0.4428780 0.4862407 0.4862407 0.5029943 0.5029943 0.5559232 0.5559232 0.6431012 0.6431012 0.6947695 0.6947695 0.8047701 0.8047701 0.8514376 0.8514376 0.9834180 0.9834180 1.0820313 1.0820313 1.2064887 1.2064887 1.2989972 1.2989972 1.3977279 1.3977279 1.4194954 1.4194954 1.5904208 1.5904208 1.6820698 1.6820698 1.7527180 1.7527180 1.7654209 1.7654209 1.8389909 1.8389909 1.8875917 1.8875917 1.9103587 1.9103587 1.9660140 1.9660140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31167 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141874 -6.5141874 -6.5141675 -6.5141675 -6.5119933 -6.5119933 -6.5116691 -6.5116691 -6.5045670 -6.5045670 -6.5045133 -6.5045133 -5.7618738 -5.7618738 -3.3045415 -3.3045415 -3.2771497 -3.2771497 -3.2564517 -3.2564517 -1.5120607 -1.5120607 -1.5107998 -1.5107998 -1.5070013 -1.5070013 -1.5042793 -1.5042793 -1.5039759 -1.5039759 -1.5036574 -1.5036574 -1.5019424 -1.5019424 -1.5008375 -1.5008375 -1.4988840 -1.4988840 -1.4967445 -1.4967445 -0.1642728 -0.1642728 0.0205835 0.0205835 0.2875162 0.2875162 0.3391717 0.3391717 0.4314263 0.4314263 0.4427707 0.4427707 0.4863651 0.4863651 0.5031110 0.5031110 0.5559532 0.5559532 0.6431004 0.6431004 0.6951040 0.6951040 0.8049175 0.8049175 0.8512201 0.8512201 0.9835835 0.9835835 1.0825284 1.0825284 1.2069029 1.2069029 1.2995062 1.2995062 1.3979475 1.3979475 1.4192878 1.4192878 1.5901401 1.5901401 1.6824417 1.6824417 1.7523725 1.7523725 1.7650356 1.7650356 1.8390215 1.8390215 1.8872147 1.8872147 1.9102435 1.9102435 1.9657059 1.9657059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.31112 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141872 -6.5141872 -6.5141672 -6.5141672 -6.5119933 -6.5119933 -6.5116691 -6.5116691 -6.5045670 -6.5045670 -6.5045134 -6.5045134 -5.7618739 -5.7618739 -3.3045395 -3.3045395 -3.2771499 -3.2771499 -3.2564518 -3.2564518 -1.5120682 -1.5120682 -1.5107950 -1.5107950 -1.5069972 -1.5069972 -1.5042757 -1.5042757 -1.5039889 -1.5039889 -1.5036530 -1.5036530 -1.5019435 -1.5019435 -1.5008437 -1.5008437 -1.4988847 -1.4988847 -1.4967448 -1.4967448 -0.1646042 -0.1646042 0.0204021 0.0204021 0.2875049 0.2875049 0.3394479 0.3394479 0.4315159 0.4315159 0.4426645 0.4426645 0.4864889 0.4864889 0.5032281 0.5032281 0.5559833 0.5559833 0.6430999 0.6430999 0.6954408 0.6954408 0.8050628 0.8050628 0.8510032 0.8510032 0.9837516 0.9837516 1.0830272 1.0830272 1.2073152 1.2073152 1.3000144 1.3000144 1.3981700 1.3981700 1.4190817 1.4190817 1.5898596 1.5898596 1.6828119 1.6828119 1.7519483 1.7519483 1.7647234 1.7647234 1.8390531 1.8390531 1.8868389 1.8868389 1.9101335 1.9101335 1.9653890 1.9653890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31057 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141870 -6.5141870 -6.5141670 -6.5141670 -6.5119933 -6.5119933 -6.5116691 -6.5116691 -6.5045671 -6.5045671 -6.5045134 -6.5045134 -5.7618740 -5.7618740 -3.3045375 -3.3045375 -3.2771501 -3.2771501 -3.2564520 -3.2564520 -1.5120757 -1.5120757 -1.5107903 -1.5107903 -1.5069930 -1.5069930 -1.5042723 -1.5042723 -1.5040018 -1.5040018 -1.5036486 -1.5036486 -1.5019446 -1.5019446 -1.5008499 -1.5008499 -1.4988855 -1.4988855 -1.4967452 -1.4967452 -0.1649352 -0.1649352 0.0202204 0.0202204 0.2874877 0.2874877 0.3397302 0.3397302 0.4316042 0.4316042 0.4425593 0.4425593 0.4866119 0.4866119 0.5033455 0.5033455 0.5560133 0.5560133 0.6430997 0.6430997 0.6957799 0.6957799 0.8052060 0.8052060 0.8507871 0.8507871 0.9839226 0.9839226 1.0835276 1.0835276 1.2077256 1.2077256 1.3005221 1.3005221 1.3983953 1.3983953 1.4188772 1.4188772 1.5895793 1.5895793 1.6831805 1.6831805 1.7514473 1.7514473 1.7644822 1.7644822 1.8390857 1.8390857 1.8864643 1.8864643 1.9100287 1.9100287 1.9650630 1.9650630 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.31002 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141868 -6.5141868 -6.5141667 -6.5141667 -6.5119934 -6.5119934 -6.5116691 -6.5116691 -6.5045671 -6.5045671 -6.5045135 -6.5045135 -5.7618741 -5.7618741 -3.3045356 -3.3045356 -3.2771503 -3.2771503 -3.2564522 -3.2564522 -1.5120833 -1.5120833 -1.5107855 -1.5107855 -1.5069888 -1.5069888 -1.5042691 -1.5042691 -1.5040146 -1.5040146 -1.5036442 -1.5036442 -1.5019457 -1.5019457 -1.5008561 -1.5008561 -1.4988863 -1.4988863 -1.4967455 -1.4967455 -0.1652657 -0.1652657 0.0200382 0.0200382 0.2874649 0.2874649 0.3400185 0.3400185 0.4316910 0.4316910 0.4424552 0.4424552 0.4867342 0.4867342 0.5034632 0.5034632 0.5560433 0.5560433 0.6430998 0.6430998 0.6961212 0.6961212 0.8053471 0.8053471 0.8505718 0.8505718 0.9840962 0.9840962 1.0840295 1.0840295 1.2081342 1.2081342 1.3010290 1.3010290 1.3986232 1.3986232 1.4186745 1.4186745 1.5892992 1.5892992 1.6835474 1.6835474 1.7508735 1.7508735 1.7643080 1.7643080 1.8391192 1.8391192 1.8860909 1.8860909 1.9099289 1.9099289 1.9647277 1.9647277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30947 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141866 -6.5141866 -6.5141664 -6.5141664 -6.5119934 -6.5119934 -6.5116692 -6.5116692 -6.5045671 -6.5045671 -6.5045135 -6.5045135 -5.7618742 -5.7618742 -3.3045336 -3.3045336 -3.2771505 -3.2771505 -3.2564523 -3.2564523 -1.5120908 -1.5120908 -1.5107807 -1.5107807 -1.5069846 -1.5069846 -1.5042661 -1.5042661 -1.5040272 -1.5040272 -1.5036398 -1.5036398 -1.5019468 -1.5019468 -1.5008623 -1.5008623 -1.4988870 -1.4988870 -1.4967458 -1.4967458 -0.1655959 -0.1655959 0.0198558 0.0198558 0.2874364 0.2874364 0.3403126 0.3403126 0.4317763 0.4317763 0.4423524 0.4423524 0.4868559 0.4868559 0.5035811 0.5035811 0.5560734 0.5560734 0.6431001 0.6431001 0.6964647 0.6964647 0.8054861 0.8054861 0.8503571 0.8503571 0.9842727 0.9842727 1.0845331 1.0845331 1.2085409 1.2085409 1.3015353 1.3015353 1.3988538 1.3988538 1.4184736 1.4184736 1.5890193 1.5890193 1.6839125 1.6839125 1.7502331 1.7502331 1.7641947 1.7641947 1.8391538 1.8391538 1.8857190 1.8857190 1.9098341 1.9098341 1.9643830 1.9643830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30892 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141864 -6.5141864 -6.5141662 -6.5141662 -6.5119934 -6.5119934 -6.5116692 -6.5116692 -6.5045671 -6.5045671 -6.5045136 -6.5045136 -5.7618743 -5.7618743 -3.3045316 -3.3045316 -3.2771506 -3.2771506 -3.2564525 -3.2564525 -1.5120984 -1.5120984 -1.5107759 -1.5107759 -1.5069805 -1.5069805 -1.5042633 -1.5042633 -1.5040395 -1.5040395 -1.5036353 -1.5036353 -1.5019480 -1.5019480 -1.5008686 -1.5008686 -1.4988878 -1.4988878 -1.4967462 -1.4967462 -0.1659256 -0.1659256 0.0196730 0.0196730 0.2874024 0.2874024 0.3406125 0.3406125 0.4318601 0.4318601 0.4422508 0.4422508 0.4869769 0.4869769 0.5036993 0.5036993 0.5561035 0.5561035 0.6431007 0.6431007 0.6968105 0.6968105 0.8056230 0.8056230 0.8501432 0.8501432 0.9844519 0.9844519 1.0850383 1.0850383 1.2089456 1.2089456 1.3020409 1.3020409 1.3990868 1.3990868 1.4182747 1.4182747 1.5887396 1.5887396 1.6842760 1.6842760 1.7495329 1.7495329 1.7641354 1.7641354 1.8391892 1.8391892 1.8853486 1.8853486 1.9097441 1.9097441 1.9640286 1.9640286 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 94 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30837 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141881 -6.5141881 -6.5141707 -6.5141707 -6.5119939 -6.5119939 -6.5116693 -6.5116693 -6.5045675 -6.5045675 -6.5045137 -6.5045137 -5.7618745 -5.7618745 -3.3045300 -3.3045300 -3.2771508 -3.2771508 -3.2564527 -3.2564527 -1.5121119 -1.5121119 -1.5107789 -1.5107789 -1.5069820 -1.5069820 -1.5042620 -1.5042620 -1.5041372 -1.5041372 -1.5036309 -1.5036309 -1.5019539 -1.5019539 -1.5008812 -1.5008812 -1.4988894 -1.4988894 -1.4967466 -1.4967466 -0.1662552 -0.1662552 0.0194890 0.0194890 0.2873629 0.2873629 0.3409169 0.3409169 0.4319423 0.4319423 0.4421504 0.4421504 0.4870969 0.4870969 0.5038176 0.5038176 0.5561335 0.5561335 0.6430937 0.6430937 0.6971573 0.6971573 0.8057576 0.8057576 0.8499299 0.8499299 0.9846339 0.9846339 1.0855409 1.0855409 1.2093478 1.2093478 1.3025458 1.3025458 1.3993194 1.3993194 1.4180759 1.4180759 1.5884582 1.5884582 1.6846347 1.6846347 1.7487800 1.7487800 1.7641202 1.7641202 1.8392112 1.8392112 1.8849712 1.8849712 1.9096531 1.9096531 1.9636585 1.9636585 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30782 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141879 -6.5141879 -6.5141704 -6.5141704 -6.5119939 -6.5119939 -6.5116693 -6.5116693 -6.5045675 -6.5045675 -6.5045138 -6.5045138 -5.7618746 -5.7618746 -3.3045281 -3.3045281 -3.2771510 -3.2771510 -3.2564529 -3.2564529 -1.5121195 -1.5121195 -1.5107741 -1.5107741 -1.5069778 -1.5069778 -1.5042592 -1.5042592 -1.5041498 -1.5041498 -1.5036264 -1.5036264 -1.5019551 -1.5019551 -1.5008875 -1.5008875 -1.4988902 -1.4988902 -1.4967469 -1.4967469 -0.1665842 -0.1665842 0.0193055 0.0193055 0.2873182 0.2873182 0.3412278 0.3412278 0.4320229 0.4320229 0.4420516 0.4420516 0.4872166 0.4872166 0.5039361 0.5039361 0.5561635 0.5561635 0.6430948 0.6430948 0.6975076 0.6975076 0.8058903 0.8058903 0.8497175 0.8497175 0.9848188 0.9848188 1.0860491 1.0860491 1.2097487 1.2097487 1.3030502 1.3030502 1.3995570 1.3995570 1.4178812 1.4178812 1.5881789 1.5881789 1.6849946 1.6849946 1.7479814 1.7479814 1.7641479 1.7641479 1.8392487 1.8392487 1.8846041 1.8846041 1.9095723 1.9095723 1.9632841 1.9632841 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30727 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141877 -6.5141877 -6.5141702 -6.5141702 -6.5119939 -6.5119939 -6.5116694 -6.5116694 -6.5045675 -6.5045675 -6.5045138 -6.5045138 -5.7618747 -5.7618747 -3.3045261 -3.3045261 -3.2771512 -3.2771512 -3.2564531 -3.2564531 -1.5121272 -1.5121272 -1.5107693 -1.5107693 -1.5069736 -1.5069736 -1.5042570 -1.5042570 -1.5041617 -1.5041617 -1.5036219 -1.5036219 -1.5019562 -1.5019562 -1.5008937 -1.5008937 -1.4988910 -1.4988910 -1.4967473 -1.4967473 -0.1669127 -0.1669127 0.0191218 0.0191218 0.2872683 0.2872683 0.3415441 0.3415441 0.4321018 0.4321018 0.4419544 0.4419544 0.4873356 0.4873356 0.5040548 0.5040548 0.5561936 0.5561936 0.6430963 0.6430963 0.6978603 0.6978603 0.8060208 0.8060208 0.8495057 0.8495057 0.9850064 0.9850064 1.0865588 1.0865588 1.2101477 1.2101477 1.3035540 1.3035540 1.3997968 1.3997968 1.4176888 1.4176888 1.5878999 1.5878999 1.6853529 1.6853529 1.7471432 1.7471432 1.7642093 1.7642093 1.8392873 1.8392873 1.8842388 1.8842388 1.9094962 1.9094962 1.9628997 1.9628997 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 94 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.30672 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141875 -6.5141875 -6.5141699 -6.5141699 -6.5119939 -6.5119939 -6.5116694 -6.5116694 -6.5045675 -6.5045675 -6.5045139 -6.5045139 -5.7618748 -5.7618748 -3.3045241 -3.3045241 -3.2771514 -3.2771514 -3.2564532 -3.2564532 -1.5121348 -1.5121348 -1.5107645 -1.5107645 -1.5069694 -1.5069694 -1.5042558 -1.5042558 -1.5041727 -1.5041727 -1.5036174 -1.5036174 -1.5019574 -1.5019574 -1.5008999 -1.5008999 -1.4988917 -1.4988917 -1.4967476 -1.4967476 -0.1672408 -0.1672408 0.0189377 0.0189377 0.2872133 0.2872133 0.3418657 0.3418657 0.4321789 0.4321789 0.4418587 0.4418587 0.4874541 0.4874541 0.5041737 0.5041737 0.5562236 0.5562236 0.6430980 0.6430980 0.6982152 0.6982152 0.8061492 0.8061492 0.8492947 0.8492947 0.9851970 0.9851970 1.0870701 1.0870701 1.2105447 1.2105447 1.3040572 1.3040572 1.4000385 1.4000385 1.4174988 1.4174988 1.5876212 1.5876212 1.6857093 1.6857093 1.7462710 1.7462710 1.7642989 1.7642989 1.8393269 1.8393269 1.8838754 1.8838754 1.9094245 1.9094245 1.9625050 1.9625050 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30617 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141873 -6.5141873 -6.5141697 -6.5141697 -6.5119939 -6.5119939 -6.5116694 -6.5116694 -6.5045675 -6.5045675 -6.5045139 -6.5045139 -5.7618749 -5.7618749 -3.3045221 -3.3045221 -3.2771516 -3.2771516 -3.2564534 -3.2564534 -1.5121425 -1.5121425 -1.5107596 -1.5107596 -1.5069652 -1.5069652 -1.5042561 -1.5042561 -1.5041822 -1.5041822 -1.5036129 -1.5036129 -1.5019586 -1.5019586 -1.5009061 -1.5009061 -1.4988925 -1.4988925 -1.4967479 -1.4967479 -0.1675685 -0.1675685 0.0187534 0.0187534 0.2871533 0.2871533 0.3421923 0.3421923 0.4322542 0.4322542 0.4417647 0.4417647 0.4875719 0.4875719 0.5042926 0.5042926 0.5562537 0.5562537 0.6431001 0.6431001 0.6985723 0.6985723 0.8062754 0.8062754 0.8490845 0.8490845 0.9853903 0.9853903 1.0875828 1.0875828 1.2109398 1.2109398 1.3045598 1.3045598 1.4002820 1.4002820 1.4173116 1.4173116 1.5873427 1.5873427 1.6860640 1.6860640 1.7453697 1.7453697 1.7644120 1.7644120 1.8393675 1.8393675 1.8835139 1.8835139 1.9093571 1.9093571 1.9620998 1.9620998 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30562 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141871 -6.5141871 -6.5141694 -6.5141694 -6.5119939 -6.5119939 -6.5116694 -6.5116694 -6.5045675 -6.5045675 -6.5045140 -6.5045140 -5.7618750 -5.7618750 -3.3045202 -3.3045202 -3.2771517 -3.2771517 -3.2564535 -3.2564535 -1.5121502 -1.5121502 -1.5107548 -1.5107548 -1.5069609 -1.5069609 -1.5042585 -1.5042585 -1.5041896 -1.5041896 -1.5036084 -1.5036084 -1.5019598 -1.5019598 -1.5009123 -1.5009123 -1.4988933 -1.4988933 -1.4967483 -1.4967483 -0.1678958 -0.1678958 0.0185687 0.0185687 0.2870885 0.2870885 0.3425239 0.3425239 0.4323277 0.4323277 0.4416724 0.4416724 0.4876891 0.4876891 0.5044117 0.5044117 0.5562837 0.5562837 0.6431025 0.6431025 0.6989318 0.6989318 0.8063995 0.8063995 0.8488750 0.8488750 0.9855866 0.9855866 1.0880970 1.0880970 1.2113328 1.2113328 1.3050618 1.3050618 1.4005271 1.4005271 1.4171271 1.4171271 1.5870644 1.5870644 1.6864169 1.6864169 1.7444432 1.7444432 1.7645445 1.7645445 1.8394091 1.8394091 1.8831544 1.8831544 1.9092941 1.9092941 1.9616842 1.9616842 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30507 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141869 -6.5141869 -6.5141692 -6.5141692 -6.5119939 -6.5119939 -6.5116695 -6.5116695 -6.5045675 -6.5045675 -6.5045141 -6.5045141 -5.7618751 -5.7618751 -3.3045182 -3.3045182 -3.2771519 -3.2771519 -3.2564537 -3.2564537 -1.5121579 -1.5121579 -1.5107500 -1.5107500 -1.5069567 -1.5069567 -1.5042635 -1.5042635 -1.5041945 -1.5041945 -1.5036039 -1.5036039 -1.5019610 -1.5019610 -1.5009184 -1.5009184 -1.4988940 -1.4988940 -1.4967486 -1.4967486 -0.1682226 -0.1682226 0.0183838 0.0183838 0.2870189 0.2870189 0.3428604 0.3428604 0.4323991 0.4323991 0.4415820 0.4415820 0.4878058 0.4878058 0.5045308 0.5045308 0.5563137 0.5563137 0.6431051 0.6431051 0.6992935 0.6992935 0.8065214 0.8065214 0.8486662 0.8486662 0.9857857 0.9857857 1.0886126 1.0886126 1.2117239 1.2117239 1.3055633 1.3055633 1.4007735 1.4007735 1.4169458 1.4169458 1.5867864 1.5867864 1.6867680 1.6867680 1.7434951 1.7434951 1.7646929 1.7646929 1.8394518 1.8394518 1.8827970 1.8827970 1.9092353 1.9092353 1.9612580 1.9612580 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30452 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141867 -6.5141689 -6.5141689 -6.5119939 -6.5119939 -6.5116695 -6.5116695 -6.5045675 -6.5045675 -6.5045141 -6.5045141 -5.7618753 -5.7618753 -3.3045162 -3.3045162 -3.2771521 -3.2771521 -3.2564539 -3.2564539 -1.5121656 -1.5121656 -1.5107451 -1.5107451 -1.5069524 -1.5069524 -1.5042710 -1.5042710 -1.5041968 -1.5041968 -1.5035994 -1.5035994 -1.5019622 -1.5019622 -1.5009246 -1.5009246 -1.4988948 -1.4988948 -1.4967489 -1.4967489 -0.1685491 -0.1685491 0.0181986 0.0181986 0.2869446 0.2869446 0.3432015 0.3432015 0.4324685 0.4324685 0.4414936 0.4414936 0.4879219 0.4879219 0.5046500 0.5046500 0.5563437 0.5563437 0.6431082 0.6431082 0.6996575 0.6996575 0.8066412 0.8066412 0.8484582 0.8484582 0.9859877 0.9859877 1.0891297 1.0891297 1.2121129 1.2121129 1.3060643 1.3060643 1.4010211 1.4010211 1.4167676 1.4167676 1.5865087 1.5865087 1.6871173 1.6871173 1.7425281 1.7425281 1.7648544 1.7648544 1.8394954 1.8394954 1.8824417 1.8824417 1.9091807 1.9091807 1.9608211 1.9608211 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30396 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141865 -6.5141865 -6.5141686 -6.5141686 -6.5119939 -6.5119939 -6.5116695 -6.5116695 -6.5045675 -6.5045675 -6.5045142 -6.5045142 -5.7618754 -5.7618754 -3.3045142 -3.3045142 -3.2771523 -3.2771523 -3.2564540 -3.2564540 -1.5121733 -1.5121733 -1.5107402 -1.5107402 -1.5069482 -1.5069482 -1.5042806 -1.5042806 -1.5041971 -1.5041971 -1.5035948 -1.5035948 -1.5019633 -1.5019633 -1.5009308 -1.5009308 -1.4988956 -1.4988956 -1.4967493 -1.4967493 -0.1688751 -0.1688751 0.0180131 0.0180131 0.2868658 0.2868658 0.3435472 0.3435472 0.4325359 0.4325359 0.4414072 0.4414072 0.4880374 0.4880374 0.5047693 0.5047693 0.5563736 0.5563736 0.6431115 0.6431115 0.7000238 0.7000238 0.8067588 0.8067588 0.8482509 0.8482509 0.9861926 0.9861926 1.0896481 1.0896481 1.2124999 1.2124999 1.3065647 1.3065647 1.4012695 1.4012695 1.4165931 1.4165931 1.5862312 1.5862312 1.6874647 1.6874647 1.7415447 1.7415447 1.7650265 1.7650265 1.8395402 1.8395402 1.8820886 1.8820886 1.9091301 1.9091301 1.9603735 1.9603735 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 94 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30341 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141863 -6.5141863 -6.5141684 -6.5141684 -6.5119940 -6.5119940 -6.5116695 -6.5116695 -6.5045676 -6.5045676 -6.5045142 -6.5045142 -5.7618755 -5.7618755 -3.3045122 -3.3045122 -3.2771525 -3.2771525 -3.2564542 -3.2564542 -1.5121811 -1.5121811 -1.5107354 -1.5107354 -1.5069439 -1.5069439 -1.5042917 -1.5042917 -1.5041958 -1.5041958 -1.5035903 -1.5035903 -1.5019645 -1.5019645 -1.5009370 -1.5009370 -1.4988963 -1.4988963 -1.4967496 -1.4967496 -0.1692007 -0.1692007 0.0178274 0.0178274 0.2867826 0.2867826 0.3438974 0.3438974 0.4326010 0.4326010 0.4413229 0.4413229 0.4881524 0.4881524 0.5048885 0.5048885 0.5564035 0.5564035 0.6431152 0.6431152 0.7003923 0.7003923 0.8068742 0.8068742 0.8480444 0.8480444 0.9864004 0.9864004 1.0901680 1.0901680 1.2128849 1.2128849 1.3070646 1.3070646 1.4015185 1.4015185 1.4164224 1.4164224 1.5859539 1.5859539 1.6878103 1.6878103 1.7405469 1.7405469 1.7652073 1.7652073 1.8395859 1.8395859 1.8817379 1.8817379 1.9090836 1.9090836 1.9599151 1.9599151 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1204.742 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30286 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141861 -6.5141861 -6.5141681 -6.5141681 -6.5119940 -6.5119940 -6.5116696 -6.5116696 -6.5045676 -6.5045676 -6.5045143 -6.5045143 -5.7618756 -5.7618756 -3.3045102 -3.3045102 -3.2771527 -3.2771527 -3.2564544 -3.2564544 -1.5121889 -1.5121889 -1.5107305 -1.5107305 -1.5069397 -1.5069397 -1.5043038 -1.5043038 -1.5041936 -1.5041936 -1.5035857 -1.5035857 -1.5019657 -1.5019657 -1.5009431 -1.5009431 -1.4988971 -1.4988971 -1.4967499 -1.4967499 -0.1695259 -0.1695259 0.0176413 0.0176413 0.2866950 0.2866950 0.3442518 0.3442518 0.4326639 0.4326639 0.4412409 0.4412409 0.4882669 0.4882669 0.5050078 0.5050078 0.5564334 0.5564334 0.6431192 0.6431192 0.7007631 0.7007631 0.8069875 0.8069875 0.8478387 0.8478387 0.9866111 0.9866111 1.0906892 1.0906892 1.2132678 1.2132678 1.3075640 1.3075640 1.4017677 1.4017677 1.4162558 1.4162558 1.5856770 1.5856770 1.6881541 1.6881541 1.7395364 1.7395364 1.7653951 1.7653951 1.8396327 1.8396327 1.8813894 1.8813894 1.9090411 1.9090411 1.9594458 1.9594458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30231 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141859 -6.5141859 -6.5141679 -6.5141679 -6.5119940 -6.5119940 -6.5116696 -6.5116696 -6.5045676 -6.5045676 -6.5045143 -6.5045143 -5.7618757 -5.7618757 -3.3045082 -3.3045082 -3.2771529 -3.2771529 -3.2564545 -3.2564545 -1.5121967 -1.5121967 -1.5107256 -1.5107256 -1.5069354 -1.5069354 -1.5043166 -1.5043166 -1.5041907 -1.5041907 -1.5035811 -1.5035811 -1.5019670 -1.5019670 -1.5009493 -1.5009493 -1.4988978 -1.4988978 -1.4967503 -1.4967503 -0.1698507 -0.1698507 0.0174551 0.0174551 0.2866033 0.2866033 0.3446105 0.3446105 0.4327245 0.4327245 0.4411612 0.4411612 0.4883809 0.4883809 0.5051270 0.5051270 0.5564633 0.5564633 0.6431235 0.6431235 0.7011362 0.7011362 0.8070986 0.8070986 0.8476337 0.8476337 0.9868248 0.9868248 1.0912118 1.0912118 1.2136487 1.2136487 1.3080630 1.3080630 1.4020168 1.4020168 1.4160937 1.4160937 1.5854003 1.5854003 1.6884959 1.6884959 1.7385147 1.7385147 1.7655884 1.7655884 1.8396805 1.8396805 1.8810434 1.8810434 1.9090024 1.9090024 1.9589657 1.9589657 1.9999636 1.9999636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30176 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141856 -6.5141856 -6.5141676 -6.5141676 -6.5119940 -6.5119940 -6.5116696 -6.5116696 -6.5045676 -6.5045676 -6.5045144 -6.5045144 -5.7618758 -5.7618758 -3.3045062 -3.3045062 -3.2771530 -3.2771530 -3.2564547 -3.2564547 -1.5122045 -1.5122045 -1.5107207 -1.5107207 -1.5069311 -1.5069311 -1.5043299 -1.5043299 -1.5041873 -1.5041873 -1.5035765 -1.5035765 -1.5019682 -1.5019682 -1.5009554 -1.5009554 -1.4988986 -1.4988986 -1.4967506 -1.4967506 -0.1701750 -0.1701750 0.0172685 0.0172685 0.2865074 0.2865074 0.3449731 0.3449731 0.4327826 0.4327826 0.4410840 0.4410840 0.4884945 0.4884945 0.5052461 0.5052461 0.5564931 0.5564931 0.6431282 0.6431282 0.7015116 0.7015116 0.8072076 0.8072076 0.8474295 0.8474295 0.9870414 0.9870414 1.0917357 1.0917357 1.2140275 1.2140275 1.3085614 1.3085614 1.4022654 1.4022654 1.4159366 1.4159366 1.5851239 1.5851239 1.6888359 1.6888359 1.7374829 1.7374829 1.7657859 1.7657859 1.8397292 1.8397292 1.8806998 1.8806998 1.9089676 1.9089676 1.9584748 1.9584748 1.9996364 1.9996364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.30121 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141854 -6.5141673 -6.5141673 -6.5119940 -6.5119940 -6.5116696 -6.5116696 -6.5045676 -6.5045676 -6.5045145 -6.5045145 -5.7618759 -5.7618759 -3.3045042 -3.3045042 -3.2771532 -3.2771532 -3.2564549 -3.2564549 -1.5122124 -1.5122124 -1.5107158 -1.5107158 -1.5069268 -1.5069268 -1.5043434 -1.5043434 -1.5041837 -1.5041837 -1.5035720 -1.5035720 -1.5019694 -1.5019694 -1.5009615 -1.5009615 -1.4988993 -1.4988993 -1.4967509 -1.4967509 -0.1704989 -0.1704989 0.0170817 0.0170817 0.2864074 0.2864074 0.3453398 0.3453398 0.4328383 0.4328383 0.4410094 0.4410094 0.4886075 0.4886075 0.5053652 0.5053652 0.5565229 0.5565229 0.6431333 0.6431333 0.7018892 0.7018892 0.8073143 0.8073143 0.8472260 0.8472260 0.9872609 0.9872609 1.0922610 1.0922610 1.2144042 1.2144042 1.3090595 1.3090595 1.4025130 1.4025130 1.4157848 1.4157848 1.5848478 1.5848478 1.6891740 1.6891740 1.7364421 1.7364421 1.7659868 1.7659868 1.8397790 1.8397790 1.8803587 1.8803587 1.9089366 1.9089366 1.9579730 1.9579730 1.9993152 1.9993152 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= 0.00000 0.50000 0.30066 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141829 -6.5141829 -6.5141616 -6.5141616 -6.5119938 -6.5119938 -6.5116679 -6.5116679 -6.5045660 -6.5045660 -6.5045135 -6.5045135 -5.7618759 -5.7618759 -3.3045016 -3.3045016 -3.2771532 -3.2771532 -3.2564549 -3.2564549 -1.5122119 -1.5122119 -1.5107009 -1.5107009 -1.5068637 -1.5068637 -1.5043225 -1.5043225 -1.5041412 -1.5041412 -1.5035509 -1.5035509 -1.5019584 -1.5019584 -1.5009396 -1.5009396 -1.4988985 -1.4988985 -1.4967383 -1.4967383 -0.1708223 -0.1708223 0.0168948 0.0168948 0.2863045 0.2863045 0.3457107 0.3457107 0.4328924 0.4328924 0.4409401 0.4409401 0.4887276 0.4887276 0.5054857 0.5054857 0.5565533 0.5565533 0.6431401 0.6431401 0.7022714 0.7022714 0.8074212 0.8074212 0.8470238 0.8470238 0.9874843 0.9874843 1.0927898 1.0927898 1.2147819 1.2147819 1.3095574 1.3095574 1.4027632 1.4027632 1.4156404 1.4156404 1.5845756 1.5845756 1.6895160 1.6895160 1.7354111 1.7354111 1.7662021 1.7662021 1.8398652 1.8398652 1.8800245 1.8800245 1.9089198 1.9089198 1.9574843 1.9574843 1.9990089 1.9990089 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)) : 0.150 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= 0.00000 0.50000 0.30011 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141827 -6.5141827 -6.5141613 -6.5141613 -6.5119938 -6.5119938 -6.5116679 -6.5116679 -6.5045661 -6.5045661 -6.5045136 -6.5045136 -5.7618761 -5.7618761 -3.3044995 -3.3044995 -3.2771534 -3.2771534 -3.2564550 -3.2564550 -1.5122198 -1.5122198 -1.5106961 -1.5106961 -1.5068595 -1.5068595 -1.5043371 -1.5043371 -1.5041368 -1.5041368 -1.5035463 -1.5035463 -1.5019597 -1.5019597 -1.5009458 -1.5009458 -1.4988993 -1.4988993 -1.4967387 -1.4967387 -0.1711453 -0.1711453 0.0167075 0.0167075 0.2861968 0.2861968 0.3460848 0.3460848 0.4329428 0.4329428 0.4408709 0.4408709 0.4888398 0.4888398 0.5056046 0.5056046 0.5565829 0.5565829 0.6431459 0.6431459 0.7026535 0.7026535 0.8075236 0.8075236 0.8468219 0.8468219 0.9877097 0.9877097 1.0933176 1.0933176 1.2151545 1.2151545 1.3100546 1.3100546 1.4030071 1.4030071 1.4155010 1.4155010 1.5843001 1.5843001 1.6898502 1.6898502 1.7343547 1.7343547 1.7664071 1.7664071 1.8399171 1.8399171 1.8796886 1.8796886 1.9088962 1.9088962 1.9569613 1.9569613 1.9987000 1.9987000 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= 0.00000 0.50000 0.29956 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141825 -6.5141825 -6.5141611 -6.5141611 -6.5119938 -6.5119938 -6.5116679 -6.5116679 -6.5045661 -6.5045661 -6.5045136 -6.5045136 -5.7618762 -5.7618762 -3.3044975 -3.3044975 -3.2771536 -3.2771536 -3.2564552 -3.2564552 -1.5122276 -1.5122276 -1.5106912 -1.5106912 -1.5068553 -1.5068553 -1.5043517 -1.5043517 -1.5041322 -1.5041322 -1.5035417 -1.5035417 -1.5019609 -1.5019609 -1.5009519 -1.5009519 -1.4989000 -1.4989000 -1.4967391 -1.4967391 -0.1714679 -0.1714679 0.0165201 0.0165201 0.2860855 0.2860855 0.3464625 0.3464625 0.4329904 0.4329904 0.4408046 0.4408046 0.4889515 0.4889515 0.5057234 0.5057234 0.5566126 0.5566126 0.6431521 0.6431521 0.7030380 0.7030380 0.8076238 0.8076238 0.8466207 0.8466207 0.9879381 0.9879381 1.0938467 1.0938467 1.2155249 1.2155249 1.3105514 1.3105514 1.4032483 1.4032483 1.4153687 1.4153687 1.5840249 1.5840249 1.6901824 1.6901824 1.7332915 1.7332915 1.7666131 1.7666131 1.8399699 1.8399699 1.8793553 1.8793553 1.9088763 1.9088763 1.9564276 1.9564276 1.9983974 1.9983974 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= 0.00000 0.50000 0.29901 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141823 -6.5141823 -6.5141608 -6.5141608 -6.5119938 -6.5119938 -6.5116679 -6.5116679 -6.5045661 -6.5045661 -6.5045137 -6.5045137 -5.7618763 -5.7618763 -3.3044955 -3.3044955 -3.2771538 -3.2771538 -3.2564554 -3.2564554 -1.5122355 -1.5122355 -1.5106863 -1.5106863 -1.5068511 -1.5068511 -1.5043664 -1.5043664 -1.5041277 -1.5041277 -1.5035370 -1.5035370 -1.5019622 -1.5019622 -1.5009581 -1.5009581 -1.4989008 -1.4989008 -1.4967394 -1.4967394 -0.1717901 -0.1717901 0.0163323 0.0163323 0.2859705 0.2859705 0.3468435 0.3468435 0.4330352 0.4330352 0.4407413 0.4407413 0.4890628 0.4890628 0.5058420 0.5058420 0.5566421 0.5566421 0.6431586 0.6431586 0.7034247 0.7034247 0.8077219 0.8077219 0.8464203 0.8464203 0.9881695 0.9881695 1.0943771 1.0943771 1.2158931 1.2158931 1.3110477 1.3110477 1.4034861 1.4034861 1.4152441 1.4152441 1.5837500 1.5837500 1.6905127 1.6905127 1.7322223 1.7322223 1.7668195 1.7668195 1.8400237 1.8400237 1.8790247 1.8790247 1.9088599 1.9088599 1.9558834 1.9558834 1.9981011 1.9981011 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= 0.00000 0.50000 0.29846 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141820 -6.5141820 -6.5141606 -6.5141606 -6.5119938 -6.5119938 -6.5116680 -6.5116680 -6.5045661 -6.5045661 -6.5045137 -6.5045137 -5.7618764 -5.7618764 -3.3044935 -3.3044935 -3.2771540 -3.2771540 -3.2564555 -3.2564555 -1.5122435 -1.5122435 -1.5106814 -1.5106814 -1.5068469 -1.5068469 -1.5043810 -1.5043810 -1.5041232 -1.5041232 -1.5035324 -1.5035324 -1.5019635 -1.5019635 -1.5009642 -1.5009642 -1.4989015 -1.4989015 -1.4967398 -1.4967398 -0.1721118 -0.1721118 0.0161444 0.0161444 0.2858520 0.2858520 0.3472278 0.3472278 0.4330771 0.4330771 0.4406811 0.4406811 0.4891736 0.4891736 0.5059605 0.5059605 0.5566716 0.5566716 0.6431655 0.6431655 0.7038136 0.7038136 0.8078178 0.8078178 0.8462207 0.8462207 0.9884039 0.9884039 1.0949087 1.0949087 1.2162593 1.2162593 1.3115437 1.3115437 1.4037196 1.4037196 1.4151281 1.4151281 1.5834754 1.5834754 1.6908410 1.6908410 1.7311474 1.7311474 1.7670258 1.7670258 1.8400784 1.8400784 1.8786968 1.8786968 1.9088472 1.9088472 1.9553286 1.9553286 1.9978113 1.9978113 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29791 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141818 -6.5141818 -6.5141603 -6.5141603 -6.5119938 -6.5119938 -6.5116680 -6.5116680 -6.5045661 -6.5045661 -6.5045138 -6.5045138 -5.7618765 -5.7618765 -3.3044915 -3.3044915 -3.2771542 -3.2771542 -3.2564557 -3.2564557 -1.5122514 -1.5122514 -1.5106765 -1.5106765 -1.5068427 -1.5068427 -1.5043957 -1.5043957 -1.5041186 -1.5041186 -1.5035278 -1.5035278 -1.5019647 -1.5019647 -1.5009703 -1.5009703 -1.4989023 -1.4989023 -1.4967402 -1.4967402 -0.1724331 -0.1724331 0.0159562 0.0159562 0.2857300 0.2857300 0.3476154 0.3476154 0.4331159 0.4331159 0.4406240 0.4406240 0.4892841 0.4892841 0.5060788 0.5060788 0.5567010 0.5567010 0.6431728 0.6431728 0.7042049 0.7042049 0.8079114 0.8079114 0.8460218 0.8460218 0.9886413 0.9886413 1.0954415 1.0954415 1.2166233 1.2166233 1.3120394 1.3120394 1.4039481 1.4039481 1.4150215 1.4150215 1.5832011 1.5832011 1.6911672 1.6911672 1.7300673 1.7300673 1.7672315 1.7672315 1.8401339 1.8401339 1.8783718 1.8783718 1.9088379 1.9088379 1.9547633 1.9547633 1.9975279 1.9975279 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)) : 0.160 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= 0.00000 0.50000 0.29736 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141816 -6.5141816 -6.5141601 -6.5141601 -6.5119938 -6.5119938 -6.5116680 -6.5116680 -6.5045661 -6.5045661 -6.5045138 -6.5045138 -5.7618766 -5.7618766 -3.3044895 -3.3044895 -3.2771544 -3.2771544 -3.2564559 -3.2564559 -1.5122594 -1.5122594 -1.5106716 -1.5106716 -1.5068385 -1.5068385 -1.5044104 -1.5044104 -1.5041141 -1.5041141 -1.5035232 -1.5035232 -1.5019660 -1.5019660 -1.5009765 -1.5009765 -1.4989030 -1.4989030 -1.4967405 -1.4967405 -0.1727540 -0.1727540 0.0157679 0.0157679 0.2856048 0.2856048 0.3480059 0.3480059 0.4331518 0.4331518 0.4405703 0.4405703 0.4893943 0.4893943 0.5061969 0.5061969 0.5567304 0.5567304 0.6431805 0.6431805 0.7045984 0.7045984 0.8080030 0.8080030 0.8458237 0.8458237 0.9888816 0.9888816 1.0959755 1.0959755 1.2169852 1.2169852 1.3125347 1.3125347 1.4041706 1.4041706 1.4149251 1.4149251 1.5829271 1.5829271 1.6914915 1.6914915 1.7289825 1.7289825 1.7674363 1.7674363 1.8401903 1.8401903 1.8780497 1.8780497 1.9088322 1.9088322 1.9541879 1.9541879 1.9972510 1.9972510 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= 0.00000 0.50000 0.29681 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141814 -6.5141814 -6.5141598 -6.5141598 -6.5119938 -6.5119938 -6.5116681 -6.5116681 -6.5045661 -6.5045661 -6.5045139 -6.5045139 -5.7618767 -5.7618767 -3.3044875 -3.3044875 -3.2771545 -3.2771545 -3.2564560 -3.2564560 -1.5122673 -1.5122673 -1.5106666 -1.5106666 -1.5068343 -1.5068343 -1.5044252 -1.5044252 -1.5041095 -1.5041095 -1.5035185 -1.5035185 -1.5019673 -1.5019673 -1.5009826 -1.5009826 -1.4989038 -1.4989038 -1.4967409 -1.4967409 -0.1730744 -0.1730744 0.0155793 0.0155793 0.2854763 0.2854763 0.3483994 0.3483994 0.4331845 0.4331845 0.4405200 0.4405200 0.4895040 0.4895040 0.5063147 0.5063147 0.5567597 0.5567597 0.6431886 0.6431886 0.7049941 0.7049941 0.8080923 0.8080923 0.8456264 0.8456264 0.9891249 0.9891249 1.0965107 1.0965107 1.2173449 1.2173449 1.3130297 1.3130297 1.4043861 1.4043861 1.4148401 1.4148401 1.5826534 1.5826534 1.6918137 1.6918137 1.7278932 1.7278932 1.7676399 1.7676399 1.8402476 1.8402476 1.8777304 1.8777304 1.9088298 1.9088298 1.9536022 1.9536022 1.9969805 1.9969805 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= 0.00000 0.50000 0.29626 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141812 -6.5141812 -6.5141596 -6.5141596 -6.5119938 -6.5119938 -6.5116681 -6.5116681 -6.5045661 -6.5045661 -6.5045140 -6.5045140 -5.7618769 -5.7618769 -3.3044855 -3.3044855 -3.2771547 -3.2771547 -3.2564562 -3.2564562 -1.5122753 -1.5122753 -1.5106617 -1.5106617 -1.5068301 -1.5068301 -1.5044399 -1.5044399 -1.5041049 -1.5041049 -1.5035139 -1.5035139 -1.5019686 -1.5019686 -1.5009887 -1.5009887 -1.4989045 -1.4989045 -1.4967413 -1.4967413 -0.1733944 -0.1733944 0.0153906 0.0153906 0.2853446 0.2853446 0.3487957 0.3487957 0.4332140 0.4332140 0.4404731 0.4404731 0.4896134 0.4896134 0.5064324 0.5064324 0.5567889 0.5567889 0.6431971 0.6431971 0.7053922 0.7053922 0.8081795 0.8081795 0.8454299 0.8454299 0.9893713 0.9893713 1.0970471 1.0970471 1.2177025 1.2177025 1.3135243 1.3135243 1.4045935 1.4045935 1.4147674 1.4147674 1.5823801 1.5823801 1.6921339 1.6921339 1.7267998 1.7267998 1.7678418 1.7678418 1.8403056 1.8403056 1.8774141 1.8774141 1.9088309 1.9088309 1.9530066 1.9530066 1.9967164 1.9967164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29570 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141810 -6.5141810 -6.5141593 -6.5141593 -6.5119938 -6.5119938 -6.5116681 -6.5116681 -6.5045661 -6.5045661 -6.5045140 -6.5045140 -5.7618770 -5.7618770 -3.3044834 -3.3044834 -3.2771549 -3.2771549 -3.2564564 -3.2564564 -1.5122833 -1.5122833 -1.5106568 -1.5106568 -1.5068258 -1.5068258 -1.5044547 -1.5044547 -1.5041003 -1.5041003 -1.5035092 -1.5035092 -1.5019699 -1.5019699 -1.5009948 -1.5009948 -1.4989053 -1.4989053 -1.4967417 -1.4967417 -0.1737139 -0.1737139 0.0152016 0.0152016 0.2852099 0.2852099 0.3491948 0.3491948 0.4332403 0.4332403 0.4404298 0.4404298 0.4897225 0.4897225 0.5065497 0.5065497 0.5568180 0.5568180 0.6432060 0.6432060 0.7057925 0.7057925 0.8082645 0.8082645 0.8452342 0.8452342 0.9896206 0.9896206 1.0975847 1.0975847 1.2180579 1.2180579 1.3140187 1.3140187 1.4047916 1.4047916 1.4147082 1.4147082 1.5821071 1.5821071 1.6924519 1.6924519 1.7257026 1.7257026 1.7680419 1.7680419 1.8403644 1.8403644 1.8771009 1.8771009 1.9088354 1.9088354 1.9524012 1.9524012 1.9964587 1.9964587 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= 0.00000 0.50000 0.29515 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141808 -6.5141808 -6.5141591 -6.5141591 -6.5119939 -6.5119939 -6.5116681 -6.5116681 -6.5045661 -6.5045661 -6.5045141 -6.5045141 -5.7618771 -5.7618771 -3.3044814 -3.3044814 -3.2771551 -3.2771551 -3.2564565 -3.2564565 -1.5122914 -1.5122914 -1.5106518 -1.5106518 -1.5068216 -1.5068216 -1.5044695 -1.5044695 -1.5040957 -1.5040957 -1.5035046 -1.5035046 -1.5019712 -1.5019712 -1.5010008 -1.5010008 -1.4989060 -1.4989060 -1.4967420 -1.4967420 -0.1740330 -0.1740330 0.0150125 0.0150125 0.2850722 0.2850722 0.3495964 0.3495964 0.4332634 0.4332634 0.4403901 0.4403901 0.4898312 0.4898312 0.5066668 0.5066668 0.5568471 0.5568471 0.6432153 0.6432153 0.7061950 0.7061950 0.8083473 0.8083473 0.8450392 0.8450392 0.9898730 0.9898730 1.0981233 1.0981233 1.2184111 1.2184111 1.3145128 1.3145128 1.4049793 1.4049793 1.4146638 1.4146638 1.5818345 1.5818345 1.6927679 1.6927679 1.7246019 1.7246019 1.7682399 1.7682399 1.8404238 1.8404238 1.8767906 1.8767906 1.9088432 1.9088432 1.9517861 1.9517861 1.9962073 1.9962073 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= 0.00000 0.50000 0.29460 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141805 -6.5141805 -6.5141588 -6.5141588 -6.5119939 -6.5119939 -6.5116682 -6.5116682 -6.5045662 -6.5045662 -6.5045141 -6.5045141 -5.7618772 -5.7618772 -3.3044794 -3.3044794 -3.2771553 -3.2771553 -3.2564567 -3.2564567 -1.5122994 -1.5122994 -1.5106469 -1.5106469 -1.5068173 -1.5068173 -1.5044843 -1.5044843 -1.5040911 -1.5040911 -1.5034999 -1.5034999 -1.5019725 -1.5019725 -1.5010069 -1.5010069 -1.4989068 -1.4989068 -1.4967424 -1.4967424 -0.1743516 -0.1743516 0.0148232 0.0148232 0.2849317 0.2849317 0.3500004 0.3500004 0.4332831 0.4332831 0.4403541 0.4403541 0.4899396 0.4899396 0.5067836 0.5067836 0.5568760 0.5568760 0.6432251 0.6432251 0.7065998 0.7065998 0.8084280 0.8084280 0.8448450 0.8448450 0.9901283 0.9901283 1.0986631 1.0986631 1.2187622 1.2187622 1.3150066 1.3150066 1.4051553 1.4051553 1.4146352 1.4146352 1.5815622 1.5815622 1.6930817 1.6930817 1.7234978 1.7234978 1.7684356 1.7684356 1.8404840 1.8404840 1.8764835 1.8764835 1.9088542 1.9088542 1.9511616 1.9511616 1.9959622 1.9959622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29405 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141803 -6.5141803 -6.5141586 -6.5141586 -6.5119939 -6.5119939 -6.5116682 -6.5116682 -6.5045662 -6.5045662 -6.5045142 -6.5045142 -5.7618773 -5.7618773 -3.3044774 -3.3044774 -3.2771555 -3.2771555 -3.2564569 -3.2564569 -1.5123075 -1.5123075 -1.5106419 -1.5106419 -1.5068131 -1.5068131 -1.5044992 -1.5044992 -1.5040865 -1.5040865 -1.5034952 -1.5034952 -1.5019738 -1.5019738 -1.5010130 -1.5010130 -1.4989075 -1.4989075 -1.4967428 -1.4967428 -0.1746698 -0.1746698 0.0146337 0.0146337 0.2847883 0.2847883 0.3504068 0.3504068 0.4332994 0.4332994 0.4403218 0.4403218 0.4900478 0.4900478 0.5069002 0.5069002 0.5569049 0.5569049 0.6432353 0.6432353 0.7070068 0.7070068 0.8085065 0.8085065 0.8446516 0.8446516 0.9903867 0.9903867 1.0992040 1.0992040 1.2191111 1.2191111 1.3155002 1.3155002 1.4053184 1.4053184 1.4146237 1.4146237 1.5812902 1.5812902 1.6933933 1.6933933 1.7223907 1.7223907 1.7686288 1.7686288 1.8405448 1.8405448 1.8761795 1.8761795 1.9088686 1.9088686 1.9505278 1.9505278 1.9957233 1.9957233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29350 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141801 -6.5141801 -6.5141583 -6.5141583 -6.5119939 -6.5119939 -6.5116682 -6.5116682 -6.5045662 -6.5045662 -6.5045142 -6.5045142 -5.7618774 -5.7618774 -3.3044753 -3.3044753 -3.2771557 -3.2771557 -3.2564570 -3.2564570 -1.5123155 -1.5123155 -1.5106370 -1.5106370 -1.5068088 -1.5068088 -1.5045140 -1.5045140 -1.5040819 -1.5040819 -1.5034906 -1.5034906 -1.5019751 -1.5019751 -1.5010190 -1.5010190 -1.4989083 -1.4989083 -1.4967431 -1.4967431 -0.1749875 -0.1749875 0.0144440 0.0144440 0.2846422 0.2846422 0.3508155 0.3508155 0.4333125 0.4333125 0.4402934 0.4402934 0.4901556 0.4901556 0.5070163 0.5070163 0.5569337 0.5569337 0.6432459 0.6432459 0.7074161 0.7074161 0.8085828 0.8085828 0.8444590 0.8444590 0.9906481 0.9906481 1.0997460 1.0997460 1.2194578 1.2194578 1.3159935 1.3159935 1.4054676 1.4054676 1.4146305 1.4146305 1.5810186 1.5810186 1.6937027 1.6937027 1.7212806 1.7212806 1.7688192 1.7688192 1.8406061 1.8406061 1.8758788 1.8758788 1.9088862 1.9088862 1.9498850 1.9498850 1.9954906 1.9954906 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)) : 0.150 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= 0.00000 0.50000 0.29295 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141799 -6.5141799 -6.5141581 -6.5141581 -6.5119939 -6.5119939 -6.5116682 -6.5116682 -6.5045662 -6.5045662 -6.5045143 -6.5045143 -5.7618775 -5.7618775 -3.3044733 -3.3044733 -3.2771559 -3.2771559 -3.2564572 -3.2564572 -1.5123236 -1.5123236 -1.5106320 -1.5106320 -1.5068045 -1.5068045 -1.5045289 -1.5045289 -1.5040772 -1.5040772 -1.5034859 -1.5034859 -1.5019764 -1.5019764 -1.5010250 -1.5010250 -1.4989090 -1.4989090 -1.4967435 -1.4967435 -0.1753048 -0.1753048 0.0142542 0.0142542 0.2844934 0.2844934 0.3512263 0.3512263 0.4333221 0.4333221 0.4402687 0.4402687 0.4902632 0.4902632 0.5071322 0.5071322 0.5569624 0.5569624 0.6432570 0.6432570 0.7078277 0.7078277 0.8086570 0.8086570 0.8442672 0.8442672 0.9909125 0.9909125 1.1002891 1.1002891 1.2198024 1.2198024 1.3164866 1.3164866 1.4056016 1.4056016 1.4146566 1.4146566 1.5807473 1.5807473 1.6940098 1.6940098 1.7201680 1.7201680 1.7690067 1.7690067 1.8406680 1.8406680 1.8755812 1.8755812 1.9089070 1.9089070 1.9492333 1.9492333 1.9952638 1.9952638 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= 0.00000 0.50000 0.29240 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141797 -6.5141797 -6.5141578 -6.5141578 -6.5119939 -6.5119939 -6.5116683 -6.5116683 -6.5045662 -6.5045662 -6.5045144 -6.5045144 -5.7618776 -5.7618776 -3.3044713 -3.3044713 -3.2771561 -3.2771561 -3.2564574 -3.2564574 -1.5123318 -1.5123318 -1.5106270 -1.5106270 -1.5068003 -1.5068003 -1.5045438 -1.5045438 -1.5040726 -1.5040726 -1.5034812 -1.5034812 -1.5019777 -1.5019777 -1.5010311 -1.5010311 -1.4989098 -1.4989098 -1.4967439 -1.4967439 -0.1756216 -0.1756216 0.0140642 0.0140642 0.2843421 0.2843421 0.3516391 0.3516391 0.4333285 0.4333285 0.4402479 0.4402479 0.4903705 0.4903705 0.5072477 0.5072477 0.5569910 0.5569910 0.6432685 0.6432685 0.7082415 0.7082415 0.8087291 0.8087291 0.8440761 0.8440761 0.9911799 0.9911799 1.1008332 1.1008332 1.2201447 1.2201447 1.3169795 1.3169795 1.4057195 1.4057195 1.4147028 1.4147028 1.5804764 1.5804764 1.6943145 1.6943145 1.7190528 1.7190528 1.7691913 1.7691913 1.8407303 1.8407303 1.8752870 1.8752870 1.9089309 1.9089309 1.9485730 1.9485730 1.9950431 1.9950431 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.29185 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141795 -6.5141795 -6.5141576 -6.5141576 -6.5119939 -6.5119939 -6.5116683 -6.5116683 -6.5045662 -6.5045662 -6.5045144 -6.5045144 -5.7618778 -5.7618778 -3.3044692 -3.3044692 -3.2771562 -3.2771562 -3.2564575 -3.2564575 -1.5123399 -1.5123399 -1.5106220 -1.5106220 -1.5067960 -1.5067960 -1.5045587 -1.5045587 -1.5040680 -1.5040680 -1.5034765 -1.5034765 -1.5019791 -1.5019791 -1.5010371 -1.5010371 -1.4989105 -1.4989105 -1.4967442 -1.4967442 -0.1759380 -0.1759380 0.0138740 0.0138740 0.2841883 0.2841883 0.3520538 0.3520538 0.4333315 0.4333315 0.4402309 0.4402309 0.4904776 0.4904776 0.5073629 0.5073629 0.5570195 0.5570195 0.6432805 0.6432805 0.7086575 0.7086575 0.8087990 0.8087990 0.8438859 0.8438859 0.9914503 0.9914503 1.1013784 1.1013784 1.2204849 1.2204849 1.3174722 1.3174722 1.4058208 1.4058208 1.4147700 1.4147700 1.5802059 1.5802059 1.6946169 1.6946169 1.7179355 1.7179355 1.7693726 1.7693726 1.8407930 1.8407930 1.8749961 1.8749961 1.9089580 1.9089580 1.9479044 1.9479044 1.9948282 1.9948282 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= 0.00000 0.50000 0.29130 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141793 -6.5141573 -6.5141573 -6.5119939 -6.5119939 -6.5116683 -6.5116683 -6.5045662 -6.5045662 -6.5045145 -6.5045145 -5.7618779 -5.7618779 -3.3044672 -3.3044672 -3.2771564 -3.2771564 -3.2564577 -3.2564577 -1.5123480 -1.5123480 -1.5106171 -1.5106171 -1.5067917 -1.5067917 -1.5045736 -1.5045736 -1.5040633 -1.5040633 -1.5034718 -1.5034718 -1.5019804 -1.5019804 -1.5010431 -1.5010431 -1.4989113 -1.4989113 -1.4967446 -1.4967446 -0.1762539 -0.1762539 0.0136837 0.0136837 0.2840320 0.2840320 0.3524704 0.3524704 0.4333312 0.4333312 0.4402178 0.4402178 0.4905845 0.4905845 0.5074776 0.5074776 0.5570479 0.5570479 0.6432930 0.6432930 0.7090757 0.7090757 0.8088668 0.8088668 0.8436964 0.8436964 0.9917238 0.9917238 1.1019245 1.1019245 1.2208229 1.2208229 1.3179647 1.3179647 1.4059047 1.4059047 1.4148586 1.4148586 1.5799357 1.5799357 1.6949168 1.6949168 1.7168161 1.7168161 1.7695506 1.7695506 1.8408560 1.8408560 1.8747085 1.8747085 1.9089882 1.9089882 1.9472276 1.9472276 1.9946190 1.9946190 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= 0.00000 0.50000 0.29075 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141790 -6.5141790 -6.5141571 -6.5141571 -6.5119939 -6.5119939 -6.5116684 -6.5116684 -6.5045662 -6.5045662 -6.5045145 -6.5045145 -5.7618780 -5.7618780 -3.3044651 -3.3044651 -3.2771566 -3.2771566 -3.2564579 -3.2564579 -1.5123562 -1.5123562 -1.5106121 -1.5106121 -1.5067874 -1.5067874 -1.5045885 -1.5045885 -1.5040587 -1.5040587 -1.5034671 -1.5034671 -1.5019817 -1.5019817 -1.5010491 -1.5010491 -1.4989120 -1.4989120 -1.4967450 -1.4967450 -0.1765693 -0.1765693 0.0134933 0.0134933 0.2838734 0.2838734 0.3528886 0.3528886 0.4333277 0.4333277 0.4402084 0.4402084 0.4906911 0.4906911 0.5075920 0.5075920 0.5570761 0.5570761 0.6433059 0.6433059 0.7094962 0.7094962 0.8089324 0.8089324 0.8435077 0.8435077 0.9920003 0.9920003 1.1024717 1.1024717 1.2211587 1.2211587 1.3184571 1.3184571 1.4059710 1.4059710 1.4149690 1.4149690 1.5796660 1.5796660 1.6952140 1.6952140 1.7156949 1.7156949 1.7697252 1.7697252 1.8409193 1.8409193 1.8744244 1.8744244 1.9090215 1.9090215 1.9465429 1.9465429 1.9944154 1.9944154 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)) : 0.160 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= 0.00000 0.50000 0.29020 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141788 -6.5141788 -6.5141568 -6.5141568 -6.5119939 -6.5119939 -6.5116684 -6.5116684 -6.5045662 -6.5045662 -6.5045146 -6.5045146 -5.7618781 -5.7618781 -3.3044631 -3.3044631 -3.2771568 -3.2771568 -3.2564580 -3.2564580 -1.5123644 -1.5123644 -1.5106071 -1.5106071 -1.5067831 -1.5067831 -1.5046034 -1.5046034 -1.5040540 -1.5040540 -1.5034623 -1.5034623 -1.5019831 -1.5019831 -1.5010550 -1.5010550 -1.4989128 -1.4989128 -1.4967453 -1.4967453 -0.1768843 -0.1768843 0.0133027 0.0133027 0.2837125 0.2837125 0.3533085 0.3533085 0.4333210 0.4333210 0.4402029 0.4402029 0.4907975 0.4907975 0.5077059 0.5077059 0.5571043 0.5571043 0.6433193 0.6433193 0.7099189 0.7099189 0.8089960 0.8089960 0.8433198 0.8433198 0.9922797 0.9922797 1.1030199 1.1030199 1.2214923 1.2214923 1.3189493 1.3189493 1.4060198 1.4060198 1.4151010 1.4151010 1.5793965 1.5793965 1.6955085 1.6955085 1.7145721 1.7145721 1.7698962 1.7698962 1.8409828 1.8409828 1.8741438 1.8741438 1.9090579 1.9090579 1.9458506 1.9458506 1.9942174 1.9942174 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)) : 0.150 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= 0.00000 0.50000 0.28965 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141786 -6.5141786 -6.5141566 -6.5141566 -6.5119939 -6.5119939 -6.5116684 -6.5116684 -6.5045662 -6.5045662 -6.5045146 -6.5045146 -5.7618782 -5.7618782 -3.3044611 -3.3044611 -3.2771570 -3.2771570 -3.2564582 -3.2564582 -1.5123726 -1.5123726 -1.5106021 -1.5106021 -1.5067787 -1.5067787 -1.5046184 -1.5046184 -1.5040494 -1.5040494 -1.5034576 -1.5034576 -1.5019844 -1.5019844 -1.5010610 -1.5010610 -1.4989135 -1.4989135 -1.4967457 -1.4967457 -0.1771989 -0.1771989 0.0131119 0.0131119 0.2835494 0.2835494 0.3537298 0.3537298 0.4333112 0.4333112 0.4402011 0.4402011 0.4909037 0.4909037 0.5078195 0.5078195 0.5571324 0.5571324 0.6433332 0.6433332 0.7103439 0.7103439 0.8090574 0.8090574 0.8431327 0.8431327 0.9925623 0.9925623 1.1035691 1.1035691 1.2218237 1.2218237 1.3194413 1.3194413 1.4060512 1.4060512 1.4152544 1.4152544 1.5791275 1.5791275 1.6958002 1.6958002 1.7134480 1.7134480 1.7700636 1.7700636 1.8410465 1.8410465 1.8738667 1.8738667 1.9090972 1.9090972 1.9451509 1.9451509 1.9940248 1.9940248 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)) : 0.160 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= 0.00000 0.50000 0.28910 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141784 -6.5141784 -6.5141563 -6.5141563 -6.5119939 -6.5119939 -6.5116684 -6.5116684 -6.5045663 -6.5045663 -6.5045147 -6.5045147 -5.7618783 -5.7618783 -3.3044590 -3.3044590 -3.2771572 -3.2771572 -3.2564584 -3.2564584 -1.5123808 -1.5123808 -1.5105970 -1.5105970 -1.5067744 -1.5067744 -1.5046333 -1.5046333 -1.5040447 -1.5040447 -1.5034529 -1.5034529 -1.5019858 -1.5019858 -1.5010669 -1.5010669 -1.4989142 -1.4989142 -1.4967461 -1.4967461 -0.1775130 -0.1775130 0.0129211 0.0129211 0.2833841 0.2833841 0.3541525 0.3541525 0.4332984 0.4332984 0.4402031 0.4402031 0.4910097 0.4910097 0.5079326 0.5079326 0.5571603 0.5571603 0.6433476 0.6433476 0.7107710 0.7107710 0.8091167 0.8091167 0.8429463 0.8429463 0.9928478 0.9928478 1.1041192 1.1041192 1.2221530 1.2221530 1.3199332 1.3199332 1.4060657 1.4060657 1.4154288 1.4154288 1.5788589 1.5788589 1.6960886 1.6960886 1.7123230 1.7123230 1.7702272 1.7702272 1.8411101 1.8411101 1.8735932 1.8735932 1.9091395 1.9091395 1.9444441 1.9444441 1.9938374 1.9938374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.28855 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141782 -6.5141782 -6.5141561 -6.5141561 -6.5119939 -6.5119939 -6.5116685 -6.5116685 -6.5045663 -6.5045663 -6.5045148 -6.5045148 -5.7618785 -5.7618785 -3.3044570 -3.3044570 -3.2771574 -3.2771574 -3.2564585 -3.2564585 -1.5123890 -1.5123890 -1.5105920 -1.5105920 -1.5067701 -1.5067701 -1.5046483 -1.5046483 -1.5040401 -1.5040401 -1.5034482 -1.5034482 -1.5019871 -1.5019871 -1.5010729 -1.5010729 -1.4989150 -1.4989150 -1.4967464 -1.4967464 -0.1778266 -0.1778266 0.0127301 0.0127301 0.2832168 0.2832168 0.3545765 0.3545765 0.4332827 0.4332827 0.4402087 0.4402087 0.4911156 0.4911156 0.5080452 0.5080452 0.5571881 0.5571881 0.6433624 0.6433624 0.7112004 0.7112004 0.8091739 0.8091739 0.8427608 0.8427608 0.9931363 0.9931363 1.1046702 1.1046702 1.2224801 1.2224801 1.3204251 1.3204251 1.4060640 1.4060640 1.4156235 1.4156235 1.5785906 1.5785906 1.6963736 1.6963736 1.7111974 1.7111974 1.7703870 1.7703870 1.8411737 1.8411737 1.8733233 1.8733233 1.9091848 1.9091848 1.9437304 1.9437304 1.9936552 1.9936552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28800 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141707 -6.5141707 -6.5141508 -6.5141508 -6.5119924 -6.5119924 -6.5116664 -6.5116664 -6.5045658 -6.5045658 -6.5045123 -6.5045123 -5.7618785 -5.7618785 -3.3044541 -3.3044541 -3.2771575 -3.2771575 -3.2564585 -3.2564585 -1.5123681 -1.5123681 -1.5105574 -1.5105574 -1.5067113 -1.5067113 -1.5046328 -1.5046328 -1.5040242 -1.5040242 -1.5033579 -1.5033579 -1.5019753 -1.5019753 -1.5010364 -1.5010364 -1.4989155 -1.4989155 -1.4967386 -1.4967386 -0.1781397 -0.1781397 0.0125392 0.0125392 0.2830478 0.2830478 0.3550029 0.3550029 0.4332649 0.4332649 0.4402180 0.4402180 0.4912273 0.4912273 0.5081582 0.5081582 0.5572166 0.5572166 0.6433794 0.6433794 0.7116371 0.7116371 0.8092291 0.8092291 0.8425787 0.8425787 0.9934297 0.9934297 1.1052226 1.1052226 1.2228058 1.2228058 1.3209224 1.3209224 1.4060537 1.4060537 1.4158604 1.4158604 1.5783248 1.5783248 1.6967208 1.6967208 1.7100977 1.7100977 1.7705546 1.7705546 1.8413100 1.8413100 1.8730708 1.8730708 1.9092568 1.9092568 1.9430110 1.9430110 1.9934901 1.9934901 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= 0.00000 0.50000 0.28744 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141705 -6.5141705 -6.5141505 -6.5141505 -6.5119925 -6.5119925 -6.5116664 -6.5116664 -6.5045658 -6.5045658 -6.5045124 -6.5045124 -5.7618786 -5.7618786 -3.3044521 -3.3044521 -3.2771577 -3.2771577 -3.2564587 -3.2564587 -1.5123764 -1.5123764 -1.5105525 -1.5105525 -1.5067071 -1.5067071 -1.5046477 -1.5046477 -1.5040196 -1.5040196 -1.5033533 -1.5033533 -1.5019767 -1.5019767 -1.5010424 -1.5010424 -1.4989162 -1.4989162 -1.4967390 -1.4967390 -0.1784524 -0.1784524 0.0123479 0.0123479 0.2828765 0.2828765 0.3554292 0.3554292 0.4332436 0.4332436 0.4402307 0.4402307 0.4913329 0.4913329 0.5082700 0.5082700 0.5572441 0.5572441 0.6433952 0.6433952 0.7120709 0.7120709 0.8092821 0.8092821 0.8423947 0.8423947 0.9937243 0.9937243 1.1057755 1.1057755 1.2231285 1.2231285 1.3214140 1.3214140 1.4060215 1.4060215 1.4160937 1.4160937 1.5780574 1.5780574 1.6969969 1.6969969 1.7089732 1.7089732 1.7707062 1.7707062 1.8413734 1.8413734 1.8728083 1.8728083 1.9093079 1.9093079 1.9422843 1.9422843 1.9933179 1.9933179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28689 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141702 -6.5141702 -6.5141503 -6.5141503 -6.5119925 -6.5119925 -6.5116664 -6.5116664 -6.5045658 -6.5045658 -6.5045124 -6.5045124 -5.7618788 -5.7618788 -3.3044500 -3.3044500 -3.2771579 -3.2771579 -3.2564588 -3.2564588 -1.5123847 -1.5123847 -1.5105475 -1.5105475 -1.5067028 -1.5067028 -1.5046627 -1.5046627 -1.5040150 -1.5040150 -1.5033487 -1.5033487 -1.5019781 -1.5019781 -1.5010483 -1.5010483 -1.4989169 -1.4989169 -1.4967394 -1.4967394 -0.1787646 -0.1787646 0.0121566 0.0121566 0.2827032 0.2827032 0.3558565 0.3558565 0.4332197 0.4332197 0.4402468 0.4402468 0.4914383 0.4914383 0.5083812 0.5083812 0.5572716 0.5572716 0.6434116 0.6434116 0.7125068 0.7125068 0.8093331 0.8093331 0.8422115 0.8422115 0.9940218 0.9940218 1.1063292 1.1063292 1.2234491 1.2234491 1.3219055 1.3219055 1.4059760 1.4059760 1.4163444 1.4163444 1.5777903 1.5777903 1.6972673 1.6972673 1.7078506 1.7078506 1.7708536 1.7708536 1.8414364 1.8414364 1.8725497 1.8725497 1.9093617 1.9093617 1.9415516 1.9415516 1.9931504 1.9931504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28634 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141700 -6.5141700 -6.5141501 -6.5141501 -6.5119925 -6.5119925 -6.5116665 -6.5116665 -6.5045658 -6.5045658 -6.5045125 -6.5045125 -5.7618789 -5.7618789 -3.3044480 -3.3044480 -3.2771581 -3.2771581 -3.2564590 -3.2564590 -1.5123930 -1.5123930 -1.5105425 -1.5105425 -1.5066986 -1.5066986 -1.5046777 -1.5046777 -1.5040103 -1.5040103 -1.5033442 -1.5033442 -1.5019796 -1.5019796 -1.5010543 -1.5010543 -1.4989177 -1.4989177 -1.4967398 -1.4967398 -0.1790763 -0.1790763 0.0119652 0.0119652 0.2825281 0.2825281 0.3562847 0.3562847 0.4331934 0.4331934 0.4402661 0.4402661 0.4915435 0.4915435 0.5084919 0.5084919 0.5572989 0.5572989 0.6434286 0.6434286 0.7129449 0.7129449 0.8093820 0.8093820 0.8420291 0.8420291 0.9943224 0.9943224 1.1068839 1.1068839 1.2237675 1.2237675 1.3223970 1.3223970 1.4059181 1.4059181 1.4166115 1.4166115 1.5775237 1.5775237 1.6975303 1.6975303 1.7067316 1.7067316 1.7709969 1.7709969 1.8414989 1.8414989 1.8722948 1.8722948 1.9094184 1.9094184 1.9408132 1.9408132 1.9929876 1.9929876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28579 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141698 -6.5141698 -6.5141498 -6.5141498 -6.5119925 -6.5119925 -6.5116665 -6.5116665 -6.5045659 -6.5045659 -6.5045126 -6.5045126 -5.7618790 -5.7618790 -3.3044459 -3.3044459 -3.2771583 -3.2771583 -3.2564592 -3.2564592 -1.5124013 -1.5124013 -1.5105376 -1.5105376 -1.5066943 -1.5066943 -1.5046927 -1.5046927 -1.5040057 -1.5040057 -1.5033396 -1.5033396 -1.5019810 -1.5019810 -1.5010602 -1.5010602 -1.4989184 -1.4989184 -1.4967402 -1.4967402 -0.1793876 -0.1793876 0.0117736 0.0117736 0.2823513 0.2823513 0.3567137 0.3567137 0.4331648 0.4331648 0.4402887 0.4402887 0.4916487 0.4916487 0.5086022 0.5086022 0.5573261 0.5573261 0.6434460 0.6434460 0.7133852 0.7133852 0.8094288 0.8094288 0.8418475 0.8418475 0.9946260 0.9946260 1.1074394 1.1074394 1.2240837 1.2240837 1.3228884 1.3228884 1.4058488 1.4058488 1.4168938 1.4168938 1.5772575 1.5772575 1.6977833 1.6977833 1.7056191 1.7056191 1.7711359 1.7711359 1.8415610 1.8415610 1.8720438 1.8720438 1.9094779 1.9094779 1.9400693 1.9400693 1.9928292 1.9928292 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28524 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141696 -6.5141696 -6.5141496 -6.5141496 -6.5119925 -6.5119925 -6.5116665 -6.5116665 -6.5045659 -6.5045659 -6.5045126 -6.5045126 -5.7618791 -5.7618791 -3.3044439 -3.3044439 -3.2771585 -3.2771585 -3.2564593 -3.2564593 -1.5124097 -1.5124097 -1.5105326 -1.5105326 -1.5066901 -1.5066901 -1.5047077 -1.5047077 -1.5040011 -1.5040011 -1.5033350 -1.5033350 -1.5019825 -1.5019825 -1.5010661 -1.5010661 -1.4989191 -1.4989191 -1.4967406 -1.4967406 -0.1796984 -0.1796984 0.0115820 0.0115820 0.2821727 0.2821727 0.3571434 0.3571434 0.4331340 0.4331340 0.4403144 0.4403144 0.4917537 0.4917537 0.5087119 0.5087119 0.5573531 0.5573531 0.6434640 0.6434640 0.7138277 0.7138277 0.8094736 0.8094736 0.8416667 0.8416667 0.9949325 0.9949325 1.1079957 1.1079957 1.2243977 1.2243977 1.3233797 1.3233797 1.4057693 1.4057693 1.4171903 1.4171903 1.5769917 1.5769917 1.6980211 1.6980211 1.7045182 1.7045182 1.7712706 1.7712706 1.8416224 1.8416224 1.8717967 1.8717967 1.9095401 1.9095401 1.9393201 1.9393201 1.9926752 1.9926752 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28469 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141694 -6.5141694 -6.5141493 -6.5141493 -6.5119925 -6.5119925 -6.5116665 -6.5116665 -6.5045659 -6.5045659 -6.5045127 -6.5045127 -5.7618792 -5.7618792 -3.3044418 -3.3044418 -3.2771587 -3.2771587 -3.2564595 -3.2564595 -1.5124180 -1.5124180 -1.5105276 -1.5105276 -1.5066858 -1.5066858 -1.5047227 -1.5047227 -1.5039965 -1.5039965 -1.5033304 -1.5033304 -1.5019839 -1.5019839 -1.5010720 -1.5010720 -1.4989199 -1.4989199 -1.4967409 -1.4967409 -0.1800088 -0.1800088 0.0113903 0.0113903 0.2819924 0.2819924 0.3575737 0.3575737 0.4331012 0.4331012 0.4403430 0.4403430 0.4918587 0.4918587 0.5088211 0.5088211 0.5573800 0.5573800 0.6434825 0.6434825 0.7142724 0.7142724 0.8095164 0.8095164 0.8414866 0.8414866 0.9952421 0.9952421 1.1085529 1.1085529 1.2247096 1.2247096 1.3238711 1.3238711 1.4056804 1.4056804 1.4175001 1.4175001 1.5767263 1.5767263 1.6982336 1.6982336 1.7034390 1.7034390 1.7714010 1.7714010 1.8416830 1.8416830 1.8715536 1.8715536 1.9096049 1.9096049 1.9385661 1.9385661 1.9925254 1.9925254 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 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)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28414 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141692 -6.5141692 -6.5141491 -6.5141491 -6.5119925 -6.5119925 -6.5116666 -6.5116666 -6.5045659 -6.5045659 -6.5045128 -6.5045128 -5.7618793 -5.7618793 -3.3044397 -3.3044397 -3.2771589 -3.2771589 -3.2564597 -3.2564597 -1.5124264 -1.5124264 -1.5105226 -1.5105226 -1.5066816 -1.5066816 -1.5047378 -1.5047378 -1.5039919 -1.5039919 -1.5033258 -1.5033258 -1.5019854 -1.5019854 -1.5010779 -1.5010779 -1.4989206 -1.4989206 -1.4967413 -1.4967413 -0.1803186 -0.1803186 0.0111984 0.0111984 0.2818105 0.2818105 0.3580045 0.3580045 0.4330664 0.4330664 0.4403746 0.4403746 0.4919635 0.4919635 0.5089297 0.5089297 0.5574068 0.5574068 0.6435016 0.6435016 0.7147192 0.7147192 0.8095572 0.8095572 0.8413073 0.8413073 0.9955546 0.9955546 1.1091109 1.1091109 1.2250194 1.2250194 1.3243623 1.3243623 1.4055830 1.4055830 1.4178223 1.4178223 1.5764614 1.5764614 1.6983985 1.6983985 1.7024041 1.7024041 1.7715269 1.7715269 1.8417428 1.8417428 1.8713145 1.8713145 1.9096724 1.9096724 1.9378075 1.9378075 1.9923797 1.9923797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28359 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141689 -6.5141689 -6.5141488 -6.5141488 -6.5119925 -6.5119925 -6.5116666 -6.5116666 -6.5045659 -6.5045659 -6.5045128 -6.5045128 -5.7618794 -5.7618794 -3.3044377 -3.3044377 -3.2771591 -3.2771591 -3.2564598 -3.2564598 -1.5124348 -1.5124348 -1.5105176 -1.5105176 -1.5066773 -1.5066773 -1.5047528 -1.5047528 -1.5039872 -1.5039872 -1.5033211 -1.5033211 -1.5019869 -1.5019869 -1.5010838 -1.5010838 -1.4989213 -1.4989213 -1.4967417 -1.4967417 -0.1806280 -0.1806280 0.0110065 0.0110065 0.2816270 0.2816270 0.3584358 0.3584358 0.4330300 0.4330300 0.4404089 0.4404089 0.4920683 0.4920683 0.5090378 0.5090378 0.5574334 0.5574334 0.6435213 0.6435213 0.7151682 0.7151682 0.8095959 0.8095959 0.8411288 0.8411288 0.9958702 0.9958702 1.1096697 1.1096697 1.2253270 1.2253270 1.3248536 1.3248536 1.4054780 1.4054780 1.4181560 1.4181560 1.5761968 1.5761968 1.6984601 1.6984601 1.7014690 1.7014690 1.7716484 1.7716484 1.8418015 1.8418015 1.8710794 1.8710794 1.9097425 1.9097425 1.9370446 1.9370446 1.9922380 1.9922380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28304 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141687 -6.5141687 -6.5141486 -6.5141486 -6.5119925 -6.5119925 -6.5116666 -6.5116666 -6.5045659 -6.5045659 -6.5045129 -6.5045129 -5.7618796 -5.7618796 -3.3044356 -3.3044356 -3.2771593 -3.2771593 -3.2564600 -3.2564600 -1.5124432 -1.5124432 -1.5105126 -1.5105126 -1.5066730 -1.5066730 -1.5047679 -1.5047679 -1.5039826 -1.5039826 -1.5033165 -1.5033165 -1.5019883 -1.5019883 -1.5010896 -1.5010896 -1.4989221 -1.4989221 -1.4967421 -1.4967421 -0.1809369 -0.1809369 0.0108146 0.0108146 0.2814420 0.2814420 0.3588674 0.3588674 0.4329920 0.4329920 0.4404459 0.4404459 0.4921731 0.4921731 0.5091453 0.5091453 0.5574598 0.5574598 0.6435415 0.6435415 0.7156193 0.7156193 0.8096327 0.8096327 0.8409511 0.8409511 0.9961887 0.9961887 1.1102292 1.1102292 1.2256325 1.2256325 1.3253448 1.3253448 1.4053661 1.4053661 1.4185004 1.4185004 1.5759328 1.5759328 1.6982898 1.6982898 1.7007624 1.7007624 1.7717654 1.7717654 1.8418592 1.8418592 1.8708484 1.8708484 1.9098151 1.9098151 1.9362776 1.9362776 1.9921001 1.9921001 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)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28249 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141685 -6.5141685 -6.5141483 -6.5141483 -6.5119926 -6.5119926 -6.5116667 -6.5116667 -6.5045659 -6.5045659 -6.5045129 -6.5045129 -5.7618797 -5.7618797 -3.3044336 -3.3044336 -3.2771594 -3.2771594 -3.2564602 -3.2564602 -1.5124516 -1.5124516 -1.5105076 -1.5105076 -1.5066688 -1.5066688 -1.5047830 -1.5047830 -1.5039779 -1.5039779 -1.5033119 -1.5033119 -1.5019898 -1.5019898 -1.5010955 -1.5010955 -1.4989228 -1.4989228 -1.4967425 -1.4967425 -0.1812454 -0.1812454 0.0106225 0.0106225 0.2812555 0.2812555 0.3592992 0.3592992 0.4329525 0.4329525 0.4404855 0.4404855 0.4922777 0.4922777 0.5092523 0.5092523 0.5574861 0.5574861 0.6435623 0.6435623 0.7160726 0.7160726 0.8096674 0.8096674 0.8407742 0.8407742 0.9965102 0.9965102 1.1107896 1.1107896 1.2259358 1.2259358 1.3258361 1.3258361 1.4052481 1.4052481 1.4188548 1.4188548 1.5756691 1.5756691 1.6977426 1.6977426 1.7004295 1.7004295 1.7718778 1.7718778 1.8419156 1.8419156 1.8706215 1.8706215 1.9098902 1.9098902 1.9355070 1.9355070 1.9919659 1.9919659 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28194 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141683 -6.5141683 -6.5141481 -6.5141481 -6.5119926 -6.5119926 -6.5116667 -6.5116667 -6.5045659 -6.5045659 -6.5045130 -6.5045130 -5.7618798 -5.7618798 -3.3044315 -3.3044315 -3.2771596 -3.2771596 -3.2564603 -3.2564603 -1.5124601 -1.5124601 -1.5105025 -1.5105025 -1.5066645 -1.5066645 -1.5047981 -1.5047981 -1.5039733 -1.5039733 -1.5033073 -1.5033073 -1.5019913 -1.5019913 -1.5011013 -1.5011013 -1.4989235 -1.4989235 -1.4967429 -1.4967429 -0.1815533 -0.1815533 0.0104304 0.0104304 0.2810676 0.2810676 0.3597311 0.3597311 0.4329118 0.4329118 0.4405275 0.4405275 0.4923823 0.4923823 0.5093586 0.5093586 0.5575123 0.5575123 0.6435836 0.6435836 0.7165280 0.7165280 0.8097002 0.8097002 0.8405980 0.8405980 0.9968346 0.9968346 1.1113506 1.1113506 1.2262371 1.2262371 1.3263273 1.3263273 1.4051245 1.4051245 1.4192185 1.4192185 1.5754059 1.5754059 1.6968865 1.6968865 1.7004023 1.7004023 1.7719855 1.7719855 1.8419707 1.8419707 1.8703987 1.8703987 1.9099677 1.9099677 1.9347330 1.9347330 1.9918353 1.9918353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28139 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141681 -6.5141681 -6.5141478 -6.5141478 -6.5119926 -6.5119926 -6.5116667 -6.5116667 -6.5045659 -6.5045659 -6.5045131 -6.5045131 -5.7618799 -5.7618799 -3.3044294 -3.3044294 -3.2771598 -3.2771598 -3.2564605 -3.2564605 -1.5124685 -1.5124685 -1.5104975 -1.5104975 -1.5066602 -1.5066602 -1.5048132 -1.5048132 -1.5039686 -1.5039686 -1.5033026 -1.5033026 -1.5019928 -1.5019928 -1.5011071 -1.5011071 -1.4989243 -1.4989243 -1.4967432 -1.4967432 -0.1818608 -0.1818608 0.0102382 0.0102382 0.2808783 0.2808783 0.3601631 0.3601631 0.4328699 0.4328699 0.4405719 0.4405719 0.4924869 0.4924869 0.5094644 0.5094644 0.5575383 0.5575383 0.6436056 0.6436056 0.7169855 0.7169855 0.8097311 0.8097311 0.8404226 0.8404226 0.9971621 0.9971621 1.1119124 1.1119124 1.2265363 1.2265363 1.3268186 1.3268186 1.4049960 1.4049960 1.4195910 1.4195910 1.5751432 1.5751432 1.6958812 1.6958812 1.7005211 1.7005211 1.7720886 1.7720886 1.8420242 1.8420242 1.8701802 1.8701802 1.9100474 1.9100474 1.9339560 1.9339560 1.9917081 1.9917081 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28084 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141679 -6.5141679 -6.5141476 -6.5141476 -6.5119926 -6.5119926 -6.5116668 -6.5116668 -6.5045660 -6.5045660 -6.5045131 -6.5045131 -5.7618800 -5.7618800 -3.3044274 -3.3044274 -3.2771600 -3.2771600 -3.2564607 -3.2564607 -1.5124770 -1.5124770 -1.5104925 -1.5104925 -1.5066559 -1.5066559 -1.5048283 -1.5048283 -1.5039640 -1.5039640 -1.5032980 -1.5032980 -1.5019943 -1.5019943 -1.5011129 -1.5011129 -1.4989250 -1.4989250 -1.4967436 -1.4967436 -0.1821678 -0.1821678 0.0100459 0.0100459 0.2806876 0.2806876 0.3605950 0.3605950 0.4328270 0.4328270 0.4406185 0.4406185 0.4925915 0.4925915 0.5095696 0.5095696 0.5575641 0.5575641 0.6436282 0.6436282 0.7174451 0.7174451 0.8097600 0.8097600 0.8402480 0.8402480 0.9974925 0.9974925 1.1124749 1.1124749 1.2268333 1.2268333 1.3273098 1.3273098 1.4048631 1.4048631 1.4199716 1.4199716 1.5748809 1.5748809 1.6948104 1.6948104 1.7007022 1.7007022 1.7721870 1.7721870 1.8420761 1.8420761 1.8699658 1.8699658 1.9101295 1.9101295 1.9331763 1.9331763 1.9915842 1.9915842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.28029 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141676 -6.5141676 -6.5141473 -6.5141473 -6.5119926 -6.5119926 -6.5116668 -6.5116668 -6.5045660 -6.5045660 -6.5045132 -6.5045132 -5.7618801 -5.7618801 -3.3044253 -3.3044253 -3.2771602 -3.2771602 -3.2564609 -3.2564609 -1.5124855 -1.5124855 -1.5104875 -1.5104875 -1.5066516 -1.5066516 -1.5048434 -1.5048434 -1.5039593 -1.5039593 -1.5032934 -1.5032934 -1.5019959 -1.5019959 -1.5011186 -1.5011186 -1.4989257 -1.4989257 -1.4967440 -1.4967440 -0.1824743 -0.1824743 0.0098536 0.0098536 0.2804957 0.2804957 0.3610268 0.3610268 0.4327833 0.4327833 0.4406672 0.4406672 0.4926960 0.4926960 0.5096742 0.5096742 0.5575898 0.5575898 0.6436513 0.6436513 0.7179069 0.7179069 0.8097870 0.8097870 0.8400741 0.8400741 0.9978258 0.9978258 1.1130381 1.1130381 1.2271283 1.2271283 1.3278011 1.3278011 1.4047262 1.4047262 1.4203600 1.4203600 1.5746191 1.5746191 1.6937077 1.6937077 1.7009122 1.7009122 1.7722806 1.7722806 1.8421263 1.8421263 1.8697557 1.8697557 1.9102136 1.9102136 1.9323942 1.9323942 1.9914636 1.9914636 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27974 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141674 -6.5141674 -6.5141471 -6.5141471 -6.5119926 -6.5119926 -6.5116668 -6.5116668 -6.5045660 -6.5045660 -6.5045133 -6.5045133 -5.7618803 -5.7618803 -3.3044232 -3.3044232 -3.2771604 -3.2771604 -3.2564610 -3.2564610 -1.5124940 -1.5124940 -1.5104824 -1.5104824 -1.5066473 -1.5066473 -1.5048585 -1.5048585 -1.5039547 -1.5039547 -1.5032887 -1.5032887 -1.5019974 -1.5019974 -1.5011244 -1.5011244 -1.4989264 -1.4989264 -1.4967444 -1.4967444 -0.1827804 -0.1827804 0.0096612 0.0096612 0.2803024 0.2803024 0.3614584 0.3614584 0.4327389 0.4327389 0.4407179 0.4407179 0.4928005 0.4928005 0.5097782 0.5097782 0.5576153 0.5576153 0.6436751 0.6436751 0.7183707 0.7183707 0.8098121 0.8098121 0.8399011 0.8399011 0.9981621 0.9981621 1.1136019 1.1136019 1.2274213 1.2274213 1.3282924 1.3282924 1.4045858 1.4045858 1.4207555 1.4207555 1.5743577 1.5743577 1.6925875 1.6925875 1.7011367 1.7011367 1.7723695 1.7723695 1.8421746 1.8421746 1.8695498 1.8695498 1.9102997 1.9102997 1.9316102 1.9316102 1.9913460 1.9913460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27919 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141672 -6.5141672 -6.5141468 -6.5141468 -6.5119926 -6.5119926 -6.5116669 -6.5116669 -6.5045660 -6.5045660 -6.5045133 -6.5045133 -5.7618804 -5.7618804 -3.3044211 -3.3044211 -3.2771606 -3.2771606 -3.2564612 -3.2564612 -1.5125025 -1.5125025 -1.5104774 -1.5104774 -1.5066429 -1.5066429 -1.5048737 -1.5048737 -1.5039500 -1.5039500 -1.5032840 -1.5032840 -1.5019989 -1.5019989 -1.5011301 -1.5011301 -1.4989271 -1.4989271 -1.4967448 -1.4967448 -0.1830859 -0.1830859 0.0094688 0.0094688 0.2801080 0.2801080 0.3618897 0.3618897 0.4326940 0.4326940 0.4407706 0.4407706 0.4929051 0.4929051 0.5098815 0.5098815 0.5576406 0.5576406 0.6436995 0.6436995 0.7188367 0.7188367 0.8098353 0.8098353 0.8397288 0.8397288 0.9985013 0.9985013 1.1141664 1.1141664 1.2277122 1.2277122 1.3287837 1.3287837 1.4044422 1.4044422 1.4211580 1.4211580 1.5740969 1.5740969 1.6914564 1.6914564 1.7013690 1.7013690 1.7724535 1.7724535 1.8422208 1.8422208 1.8693482 1.8693482 1.9103877 1.9103877 1.9308246 1.9308246 1.9912314 1.9912314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27863 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141670 -6.5141670 -6.5141466 -6.5141466 -6.5119926 -6.5119926 -6.5116669 -6.5116669 -6.5045660 -6.5045660 -6.5045134 -6.5045134 -5.7618805 -5.7618805 -3.3044191 -3.3044191 -3.2771608 -3.2771608 -3.2564614 -3.2564614 -1.5125110 -1.5125110 -1.5104723 -1.5104723 -1.5066386 -1.5066386 -1.5048888 -1.5048888 -1.5039453 -1.5039453 -1.5032794 -1.5032794 -1.5020005 -1.5020005 -1.5011359 -1.5011359 -1.4989279 -1.4989279 -1.4967451 -1.4967451 -0.1833910 -0.1833910 0.0092764 0.0092764 0.2799124 0.2799124 0.3623205 0.3623205 0.4326487 0.4326487 0.4408251 0.4408251 0.4930096 0.4930096 0.5099843 0.5099843 0.5576658 0.5576658 0.6437245 0.6437245 0.7193047 0.7193047 0.8098566 0.8098566 0.8395572 0.8395572 0.9988435 0.9988435 1.1147316 1.1147316 1.2280010 1.2280010 1.3292750 1.3292750 1.4042959 1.4042959 1.4215669 1.4215669 1.5738365 1.5738365 1.6903183 1.6903183 1.7016054 1.7016054 1.7725327 1.7725327 1.8422648 1.8422648 1.8691509 1.8691509 1.9104775 1.9104775 1.9300378 1.9300378 1.9911196 1.9911196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27808 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141668 -6.5141668 -6.5141463 -6.5141463 -6.5119926 -6.5119926 -6.5116669 -6.5116669 -6.5045660 -6.5045660 -6.5045134 -6.5045134 -5.7618806 -5.7618806 -3.3044170 -3.3044170 -3.2771610 -3.2771610 -3.2564615 -3.2564615 -1.5125196 -1.5125196 -1.5104673 -1.5104673 -1.5066343 -1.5066343 -1.5049040 -1.5049040 -1.5039407 -1.5039407 -1.5032747 -1.5032747 -1.5020020 -1.5020020 -1.5011416 -1.5011416 -1.4989286 -1.4989286 -1.4967455 -1.4967455 -0.1836956 -0.1836956 0.0090839 0.0090839 0.2797157 0.2797157 0.3627509 0.3627509 0.4326030 0.4326030 0.4408814 0.4408814 0.4931142 0.4931142 0.5100864 0.5100864 0.5576908 0.5576908 0.6437502 0.6437502 0.7197748 0.7197748 0.8098760 0.8098760 0.8393864 0.8393864 0.9991885 0.9991885 1.1152974 1.1152974 1.2282878 1.2282878 1.3297663 1.3297663 1.4041470 1.4041470 1.4219819 1.4219819 1.5735765 1.5735765 1.6891753 1.6891753 1.7018439 1.7018439 1.7726070 1.7726070 1.8423066 1.8423066 1.8689578 1.8689578 1.9105688 1.9105688 1.9292502 1.9292502 1.9910105 1.9910105 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 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)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27753 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141666 -6.5141666 -6.5141461 -6.5141461 -6.5119926 -6.5119926 -6.5116669 -6.5116669 -6.5045660 -6.5045660 -6.5045135 -6.5045135 -5.7618807 -5.7618807 -3.3044149 -3.3044149 -3.2771612 -3.2771612 -3.2564617 -3.2564617 -1.5125281 -1.5125281 -1.5104622 -1.5104622 -1.5066300 -1.5066300 -1.5049191 -1.5049191 -1.5039360 -1.5039360 -1.5032701 -1.5032701 -1.5020036 -1.5020036 -1.5011472 -1.5011472 -1.4989293 -1.4989293 -1.4967459 -1.4967459 -0.1839997 -0.1839997 0.0088913 0.0088913 0.2795178 0.2795178 0.3631807 0.3631807 0.4325573 0.4325573 0.4409394 0.4409394 0.4932188 0.4932188 0.5101878 0.5101878 0.5577156 0.5577156 0.6437765 0.6437765 0.7202470 0.7202470 0.8098936 0.8098936 0.8392164 0.8392164 0.9995365 0.9995365 1.1158638 1.1158638 1.2285726 1.2285726 1.3302577 1.3302577 1.4039960 1.4039960 1.4224028 1.4224028 1.5733171 1.5733171 1.6880285 1.6880285 1.7020833 1.7020833 1.7726764 1.7726764 1.8423459 1.8423459 1.8687690 1.8687690 1.9106614 1.9106614 1.9284624 1.9284624 1.9909041 1.9909041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27698 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141663 -6.5141663 -6.5141458 -6.5141458 -6.5119926 -6.5119926 -6.5116670 -6.5116670 -6.5045660 -6.5045660 -6.5045136 -6.5045136 -5.7618808 -5.7618808 -3.3044128 -3.3044128 -3.2771614 -3.2771614 -3.2564619 -3.2564619 -1.5125367 -1.5125367 -1.5104571 -1.5104571 -1.5066256 -1.5066256 -1.5049343 -1.5049343 -1.5039313 -1.5039313 -1.5032654 -1.5032654 -1.5020051 -1.5020051 -1.5011529 -1.5011529 -1.4989300 -1.4989300 -1.4967463 -1.4967463 -0.1843033 -0.1843033 0.0086988 0.0086988 0.2793189 0.2793189 0.3636098 0.3636098 0.4325115 0.4325115 0.4409989 0.4409989 0.4933234 0.4933234 0.5102886 0.5102886 0.5577402 0.5577402 0.6438034 0.6438034 0.7207212 0.7207212 0.8099094 0.8099094 0.8390472 0.8390472 0.9998874 0.9998874 1.1164307 1.1164307 1.2288555 1.2288555 1.3307491 1.3307491 1.4038429 1.4038429 1.4228293 1.4228293 1.5730581 1.5730581 1.6868789 1.6868789 1.7023226 1.7023226 1.7727409 1.7727409 1.8423825 1.8423825 1.8685845 1.8685845 1.9107551 1.9107551 1.9276748 1.9276748 1.9908002 1.9908002 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27643 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141664 -6.5141664 -6.5141487 -6.5141487 -6.5119943 -6.5119943 -6.5116689 -6.5116689 -6.5045677 -6.5045677 -6.5045139 -6.5045139 -5.7618811 -5.7618811 -3.3044118 -3.3044118 -3.2771623 -3.2771623 -3.2564626 -3.2564626 -1.5125532 -1.5125532 -1.5104750 -1.5104750 -1.5066638 -1.5066638 -1.5049510 -1.5049510 -1.5039348 -1.5039348 -1.5032781 -1.5032781 -1.5020302 -1.5020302 -1.5011647 -1.5011647 -1.4989379 -1.4989379 -1.4967665 -1.4967665 -0.1846065 -0.1846065 0.0085058 0.0085058 0.2791180 0.2791180 0.3640360 0.3640360 0.4324624 0.4324624 0.4410547 0.4410547 0.4934230 0.4934230 0.5103883 0.5103883 0.5577614 0.5577614 0.6438279 0.6438279 0.7211929 0.7211929 0.8099192 0.8099192 0.8388767 0.8388767 1.0002405 1.0002405 1.1169964 1.1169964 1.2291350 1.2291350 1.3312398 1.3312398 1.4036850 1.4036850 1.4232412 1.4232412 1.5727838 1.5727838 1.6857186 1.6857186 1.7025249 1.7025249 1.7727645 1.7727645 1.8423655 1.8423655 1.8683858 1.8683858 1.9108284 1.9108284 1.9268746 1.9268746 1.9906944 1.9906944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.00000 0.50000 0.27588 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141662 -6.5141662 -6.5141484 -6.5141484 -6.5119943 -6.5119943 -6.5116689 -6.5116689 -6.5045677 -6.5045677 -6.5045140 -6.5045140 -5.7618813 -5.7618813 -3.3044097 -3.3044097 -3.2771625 -3.2771625 -3.2564628 -3.2564628 -1.5125618 -1.5125618 -1.5104699 -1.5104699 -1.5066596 -1.5066596 -1.5049662 -1.5049662 -1.5039301 -1.5039301 -1.5032735 -1.5032735 -1.5020318 -1.5020318 -1.5011703 -1.5011703 -1.4989386 -1.4989386 -1.4967669 -1.4967669 -0.1849091 -0.1849091 0.0083132 0.0083132 0.2789170 0.2789170 0.3644635 0.3644635 0.4324170 0.4324170 0.4411171 0.4411171 0.4935277 0.4935277 0.5104878 0.5104878 0.5577856 0.5577856 0.6438561 0.6438561 0.7216712 0.7216712 0.8099313 0.8099313 0.8387090 0.8387090 1.0005971 1.0005971 1.1175644 1.1175644 1.2294138 1.2294138 1.3317312 1.3317312 1.4035288 1.4035288 1.4236779 1.4236779 1.5725258 1.5725258 1.6845651 1.6845651 1.7027626 1.7027626 1.7728193 1.7728193 1.8423966 1.8423966 1.8682095 1.8682095 1.9109233 1.9109233 1.9260889 1.9260889 1.9905951 1.9905951 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27533 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141660 -6.5141660 -6.5141482 -6.5141482 -6.5119943 -6.5119943 -6.5116689 -6.5116689 -6.5045677 -6.5045677 -6.5045140 -6.5045140 -5.7618814 -5.7618814 -3.3044076 -3.3044076 -3.2771627 -3.2771627 -3.2564629 -3.2564629 -1.5125704 -1.5125704 -1.5104649 -1.5104649 -1.5066553 -1.5066553 -1.5049814 -1.5049814 -1.5039254 -1.5039254 -1.5032688 -1.5032688 -1.5020334 -1.5020334 -1.5011760 -1.5011760 -1.4989393 -1.4989393 -1.4967673 -1.4967673 -0.1852113 -0.1852113 0.0081205 0.0081205 0.2787151 0.2787151 0.3648900 0.3648900 0.4323719 0.4323719 0.4411809 0.4411809 0.4936325 0.4936325 0.5105866 0.5105866 0.5578097 0.5578097 0.6438851 0.6438851 0.7221515 0.7221515 0.8099417 0.8099417 0.8385420 0.8385420 1.0009567 1.0009567 1.1181331 1.1181331 1.2296908 1.2296908 1.3322227 1.3322227 1.4033712 1.4033712 1.4241196 1.4241196 1.5722684 1.5722684 1.6834101 1.6834101 1.7029991 1.7029991 1.7728690 1.7728690 1.8424247 1.8424247 1.8680374 1.8680374 1.9110181 1.9110181 1.9253054 1.9253054 1.9904979 1.9904979 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27478 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141658 -6.5141658 -6.5141479 -6.5141479 -6.5119943 -6.5119943 -6.5116690 -6.5116690 -6.5045677 -6.5045677 -6.5045141 -6.5045141 -5.7618815 -5.7618815 -3.3044056 -3.3044056 -3.2771629 -3.2771629 -3.2564631 -3.2564631 -1.5125791 -1.5125791 -1.5104598 -1.5104598 -1.5066511 -1.5066511 -1.5049965 -1.5049965 -1.5039207 -1.5039207 -1.5032642 -1.5032642 -1.5020351 -1.5020351 -1.5011816 -1.5011816 -1.4989401 -1.4989401 -1.4967677 -1.4967677 -0.1855129 -0.1855129 0.0079279 0.0079279 0.2785123 0.2785123 0.3653154 0.3653154 0.4323274 0.4323274 0.4412459 0.4412459 0.4937373 0.4937373 0.5106848 0.5106848 0.5578336 0.5578336 0.6439147 0.6439147 0.7226338 0.7226338 0.8099503 0.8099503 0.8383757 0.8383757 1.0013191 1.0013191 1.1187022 1.1187022 1.2299658 1.2299658 1.3327142 1.3327142 1.4032125 1.4032125 1.4245659 1.4245659 1.5720114 1.5720114 1.6822539 1.6822539 1.7032342 1.7032342 1.7729137 1.7729137 1.8424497 1.8424497 1.8678694 1.8678694 1.9111122 1.9111122 1.9245249 1.9245249 1.9904028 1.9904028 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27423 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141656 -6.5141656 -6.5141476 -6.5141476 -6.5119944 -6.5119944 -6.5116690 -6.5116690 -6.5045677 -6.5045677 -6.5045141 -6.5045141 -5.7618816 -5.7618816 -3.3044035 -3.3044035 -3.2771631 -3.2771631 -3.2564633 -3.2564633 -1.5125877 -1.5125877 -1.5104547 -1.5104547 -1.5066468 -1.5066468 -1.5050117 -1.5050117 -1.5039160 -1.5039160 -1.5032595 -1.5032595 -1.5020367 -1.5020367 -1.5011872 -1.5011872 -1.4989408 -1.4989408 -1.4967681 -1.4967681 -0.1858140 -0.1858140 0.0077352 0.0077352 0.2783086 0.2783086 0.3657398 0.3657398 0.4322834 0.4322834 0.4413122 0.4413122 0.4938422 0.4938422 0.5107823 0.5107823 0.5578573 0.5578573 0.6439450 0.6439450 0.7231181 0.7231181 0.8099572 0.8099572 0.8382102 0.8382102 1.0016844 1.0016844 1.1192719 1.1192719 1.2302389 1.2302389 1.3332057 1.3332057 1.4030527 1.4030527 1.4250168 1.4250168 1.5717550 1.5717550 1.6810966 1.6810966 1.7034678 1.7034678 1.7729533 1.7729533 1.8424714 1.8424714 1.8677054 1.8677054 1.9112049 1.9112049 1.9237485 1.9237485 1.9903096 1.9903096 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)) : 0.150 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= 0.00000 0.50000 0.27368 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141653 -6.5141653 -6.5141474 -6.5141474 -6.5119944 -6.5119944 -6.5116690 -6.5116690 -6.5045678 -6.5045678 -6.5045142 -6.5045142 -5.7618817 -5.7618817 -3.3044014 -3.3044014 -3.2771633 -3.2771633 -3.2564635 -3.2564635 -1.5125964 -1.5125964 -1.5104496 -1.5104496 -1.5066425 -1.5066425 -1.5050270 -1.5050270 -1.5039113 -1.5039113 -1.5032549 -1.5032549 -1.5020384 -1.5020384 -1.5011928 -1.5011928 -1.4989415 -1.4989415 -1.4967686 -1.4967686 -0.1861147 -0.1861147 0.0075425 0.0075425 0.2781040 0.2781040 0.3661629 0.3661629 0.4322401 0.4322401 0.4413797 0.4413797 0.4939472 0.4939472 0.5108791 0.5108791 0.5578808 0.5578808 0.6439761 0.6439761 0.7236044 0.7236044 0.8099624 0.8099624 0.8380455 0.8380455 1.0020526 1.0020526 1.1198420 1.1198420 1.2305101 1.2305101 1.3336973 1.3336973 1.4028920 1.4028920 1.4254721 1.4254721 1.5714990 1.5714990 1.6799384 1.6799384 1.7036998 1.7036998 1.7729878 1.7729878 1.8424898 1.8424898 1.8675453 1.8675453 1.9112953 1.9112953 1.9229774 1.9229774 1.9902182 1.9902182 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= 0.00000 0.50000 0.27313 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141651 -6.5141651 -6.5141471 -6.5141471 -6.5119944 -6.5119944 -6.5116691 -6.5116691 -6.5045678 -6.5045678 -6.5045143 -6.5045143 -5.7618818 -5.7618818 -3.3043993 -3.3043993 -3.2771634 -3.2771634 -3.2564636 -3.2564636 -1.5126051 -1.5126051 -1.5104445 -1.5104445 -1.5066383 -1.5066383 -1.5050422 -1.5050422 -1.5039066 -1.5039066 -1.5032502 -1.5032502 -1.5020401 -1.5020401 -1.5011984 -1.5011984 -1.4989423 -1.4989423 -1.4967690 -1.4967690 -0.1864148 -0.1864148 0.0073499 0.0073499 0.2778986 0.2778986 0.3665847 0.3665847 0.4321977 0.4321977 0.4414483 0.4414483 0.4940523 0.4940523 0.5109752 0.5109752 0.5579041 0.5579041 0.6440078 0.6440078 0.7240927 0.7240927 0.8099659 0.8099659 0.8378815 0.8378815 1.0024236 1.0024236 1.1204126 1.1204126 1.2307794 1.2307794 1.3341888 1.3341888 1.4027305 1.4027305 1.4259316 1.4259316 1.5712436 1.5712436 1.6787794 1.6787794 1.7039300 1.7039300 1.7730173 1.7730173 1.8425047 1.8425047 1.8673891 1.8673891 1.9113820 1.9113820 1.9222131 1.9222131 1.9901286 1.9901286 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= 0.00000 0.50000 0.27258 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141649 -6.5141649 -6.5141469 -6.5141469 -6.5119944 -6.5119944 -6.5116691 -6.5116691 -6.5045678 -6.5045678 -6.5045143 -6.5045143 -5.7618820 -5.7618820 -3.3043972 -3.3043972 -3.2771636 -3.2771636 -3.2564638 -3.2564638 -1.5126138 -1.5126138 -1.5104394 -1.5104394 -1.5066340 -1.5066340 -1.5050574 -1.5050574 -1.5039019 -1.5039019 -1.5032455 -1.5032455 -1.5020417 -1.5020417 -1.5012039 -1.5012039 -1.4989430 -1.4989430 -1.4967694 -1.4967694 -0.1867145 -0.1867145 0.0071572 0.0071572 0.2776923 0.2776923 0.3670051 0.3670051 0.4321561 0.4321561 0.4415179 0.4415179 0.4941575 0.4941575 0.5110706 0.5110706 0.5579272 0.5579272 0.6440403 0.6440403 0.7245830 0.7245830 0.8099678 0.8099678 0.8377182 0.8377182 1.0027974 1.0027974 1.1209836 1.1209836 1.2310470 1.2310470 1.3346803 1.3346803 1.4025685 1.4025685 1.4263952 1.4263952 1.5709888 1.5709888 1.6776197 1.6776197 1.7041584 1.7041584 1.7730416 1.7730416 1.8425160 1.8425160 1.8672367 1.8672367 1.9114636 1.9114636 1.9214575 1.9214575 1.9900406 1.9900406 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)) : 0.150 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= 0.00000 0.50000 0.27203 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141647 -6.5141647 -6.5141466 -6.5141466 -6.5119944 -6.5119944 -6.5116691 -6.5116691 -6.5045678 -6.5045678 -6.5045144 -6.5045144 -5.7618821 -5.7618821 -3.3043951 -3.3043951 -3.2771638 -3.2771638 -3.2564640 -3.2564640 -1.5126225 -1.5126225 -1.5104343 -1.5104343 -1.5066297 -1.5066297 -1.5050726 -1.5050726 -1.5038972 -1.5038972 -1.5032409 -1.5032409 -1.5020434 -1.5020434 -1.5012095 -1.5012095 -1.4989437 -1.4989437 -1.4967698 -1.4967698 -0.1870136 -0.1870136 0.0069645 0.0069645 0.2774853 0.2774853 0.3674240 0.3674240 0.4321156 0.4321156 0.4415886 0.4415886 0.4942628 0.4942628 0.5111654 0.5111654 0.5579501 0.5579501 0.6440734 0.6440734 0.7250751 0.7250751 0.8099679 0.8099679 0.8375556 0.8375556 1.0031741 1.0031741 1.1215551 1.1215551 1.2313126 1.2313126 1.3351718 1.3351718 1.4024058 1.4024058 1.4268628 1.4268628 1.5707344 1.5707344 1.6764595 1.6764595 1.7043850 1.7043850 1.7730608 1.7730608 1.8425235 1.8425235 1.8670878 1.8670878 1.9115376 1.9115376 1.9207133 1.9207133 1.9899541 1.9899541 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)) : 0.160 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= 0.00000 0.50000 0.27148 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141645 -6.5141645 -6.5141463 -6.5141463 -6.5119944 -6.5119944 -6.5116692 -6.5116692 -6.5045678 -6.5045678 -6.5045144 -6.5045144 -5.7618822 -5.7618822 -3.3043930 -3.3043930 -3.2771640 -3.2771640 -3.2564641 -3.2564641 -1.5126312 -1.5126312 -1.5104292 -1.5104292 -1.5066255 -1.5066255 -1.5050878 -1.5050878 -1.5038925 -1.5038925 -1.5032362 -1.5032362 -1.5020451 -1.5020451 -1.5012150 -1.5012150 -1.4989444 -1.4989444 -1.4967702 -1.4967702 -0.1873123 -0.1873123 0.0067719 0.0067719 0.2772776 0.2772776 0.3678414 0.3678414 0.4320763 0.4320763 0.4416602 0.4416602 0.4943682 0.4943682 0.5112594 0.5112594 0.5579728 0.5579728 0.6441073 0.6441073 0.7255693 0.7255693 0.8099665 0.8099665 0.8373938 0.8373938 1.0035535 1.0035535 1.1221269 1.1221269 1.2315765 1.2315765 1.3356633 1.3356633 1.4022427 1.4022427 1.4273342 1.4273342 1.5704806 1.5704806 1.6752988 1.6752988 1.7046096 1.7046096 1.7730748 1.7730748 1.8425273 1.8425273 1.8669425 1.8669425 1.9116013 1.9116013 1.9199836 1.9199836 1.9898691 1.9898691 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)) : 0.150 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= 0.00000 0.50000 0.27093 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141642 -6.5141642 -6.5141461 -6.5141461 -6.5119944 -6.5119944 -6.5116692 -6.5116692 -6.5045678 -6.5045678 -6.5045145 -6.5045145 -5.7618823 -5.7618823 -3.3043910 -3.3043910 -3.2771642 -3.2771642 -3.2564643 -3.2564643 -1.5126400 -1.5126400 -1.5104240 -1.5104240 -1.5066212 -1.5066212 -1.5051031 -1.5051031 -1.5038878 -1.5038878 -1.5032315 -1.5032315 -1.5020468 -1.5020468 -1.5012205 -1.5012205 -1.4989452 -1.4989452 -1.4967707 -1.4967707 -0.1876105 -0.1876105 0.0065792 0.0065792 0.2770691 0.2770691 0.3682571 0.3682571 0.4320381 0.4320381 0.4417328 0.4417328 0.4944737 0.4944737 0.5113528 0.5113528 0.5579954 0.5579954 0.6441420 0.6441420 0.7260653 0.7260653 0.8099634 0.8099634 0.8372327 0.8372327 1.0039358 1.0039358 1.1226992 1.1226992 1.2318386 1.2318386 1.3361547 1.3361547 1.4020793 1.4020793 1.4278093 1.4278093 1.5702274 1.5702274 1.6741377 1.6741377 1.7048322 1.7048322 1.7730837 1.7730837 1.8425271 1.8425271 1.8668004 1.8668004 1.9116504 1.9116504 1.9192729 1.9192729 1.9897853 1.9897853 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.27037 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141640 -6.5141640 -6.5141458 -6.5141458 -6.5119944 -6.5119944 -6.5116692 -6.5116692 -6.5045678 -6.5045678 -6.5045146 -6.5045146 -5.7618824 -5.7618824 -3.3043889 -3.3043889 -3.2771644 -3.2771644 -3.2564645 -3.2564645 -1.5126487 -1.5126487 -1.5104189 -1.5104189 -1.5066169 -1.5066169 -1.5051183 -1.5051183 -1.5038831 -1.5038831 -1.5032268 -1.5032268 -1.5020485 -1.5020485 -1.5012259 -1.5012259 -1.4989459 -1.4989459 -1.4967711 -1.4967711 -0.1879081 -0.1879081 0.0063866 0.0063866 0.2768599 0.2768599 0.3686710 0.3686710 0.4320013 0.4320013 0.4418062 0.4418062 0.4945794 0.4945794 0.5114454 0.5114454 0.5580177 0.5580177 0.6441774 0.6441774 0.7265633 0.7265633 0.8099588 0.8099588 0.8370724 0.8370724 1.0043208 1.0043208 1.1232718 1.1232718 1.2320989 1.2320989 1.3366461 1.3366461 1.4019156 1.4019156 1.4282880 1.4282880 1.5699747 1.5699747 1.6729763 1.6729763 1.7050528 1.7050528 1.7730874 1.7730874 1.8425229 1.8425229 1.8666614 1.8666614 1.9116792 1.9116792 1.9185873 1.9185873 1.9897027 1.9897027 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26982 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141638 -6.5141638 -6.5141456 -6.5141456 -6.5119944 -6.5119944 -6.5116693 -6.5116693 -6.5045679 -6.5045679 -6.5045146 -6.5045146 -5.7618826 -5.7618826 -3.3043868 -3.3043868 -3.2771646 -3.2771646 -3.2564647 -3.2564647 -1.5126575 -1.5126575 -1.5104138 -1.5104138 -1.5066126 -1.5066126 -1.5051335 -1.5051335 -1.5038784 -1.5038784 -1.5032221 -1.5032221 -1.5020503 -1.5020503 -1.5012314 -1.5012314 -1.4989466 -1.4989466 -1.4967715 -1.4967715 -0.1882053 -0.1882053 0.0061940 0.0061940 0.2766501 0.2766501 0.3690830 0.3690830 0.4319659 0.4319659 0.4418804 0.4418804 0.4946852 0.4946852 0.5115373 0.5115373 0.5580398 0.5580398 0.6442135 0.6442135 0.7270631 0.7270631 0.8099526 0.8099526 0.8369127 0.8369127 1.0047086 1.0047086 1.1238448 1.1238448 1.2323575 1.2323575 1.3371375 1.3371375 1.4017518 1.4017518 1.4287703 1.4287703 1.5697226 1.5697226 1.6718146 1.6718146 1.7052714 1.7052714 1.7730859 1.7730859 1.8425147 1.8425147 1.8665254 1.8665254 1.9116798 1.9116798 1.9179348 1.9179348 1.9896212 1.9896212 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= 0.00000 0.50000 0.26927 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141636 -6.5141636 -6.5141453 -6.5141453 -6.5119945 -6.5119945 -6.5116693 -6.5116693 -6.5045679 -6.5045679 -6.5045147 -6.5045147 -5.7618827 -5.7618827 -3.3043847 -3.3043847 -3.2771648 -3.2771648 -3.2564648 -3.2564648 -1.5126663 -1.5126663 -1.5104087 -1.5104087 -1.5066083 -1.5066083 -1.5051488 -1.5051488 -1.5038737 -1.5038737 -1.5032175 -1.5032175 -1.5020520 -1.5020520 -1.5012368 -1.5012368 -1.4989473 -1.4989473 -1.4967719 -1.4967719 -0.1885019 -0.1885019 0.0060014 0.0060014 0.2764396 0.2764396 0.3694931 0.3694931 0.4319321 0.4319321 0.4419555 0.4419555 0.4947911 0.4947911 0.5116286 0.5116286 0.5580616 0.5580616 0.6442505 0.6442505 0.7275648 0.7275648 0.8099449 0.8099449 0.8367538 0.8367538 1.0050992 1.0050992 1.1244181 1.1244181 1.2326144 1.2326144 1.3376287 1.3376287 1.4015878 1.4015878 1.4292560 1.4292560 1.5694710 1.5694710 1.6706528 1.6706528 1.7054880 1.7054880 1.7730792 1.7730792 1.8425022 1.8425022 1.8663921 1.8663921 1.9116418 1.9116418 1.9173265 1.9173265 1.9895407 1.9895407 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)) : 0.150 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= 0.00000 0.50000 0.26872 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141634 -6.5141634 -6.5141450 -6.5141450 -6.5119945 -6.5119945 -6.5116693 -6.5116693 -6.5045679 -6.5045679 -6.5045147 -6.5045147 -5.7618828 -5.7618828 -3.3043826 -3.3043826 -3.2771650 -3.2771650 -3.2564650 -3.2564650 -1.5126751 -1.5126751 -1.5104035 -1.5104035 -1.5066040 -1.5066040 -1.5051640 -1.5051640 -1.5038690 -1.5038690 -1.5032128 -1.5032128 -1.5020538 -1.5020538 -1.5012422 -1.5012422 -1.4989481 -1.4989481 -1.4967723 -1.4967723 -0.1887981 -0.1887981 0.0058089 0.0058089 0.2762284 0.2762284 0.3699012 0.3699012 0.4318998 0.4318998 0.4420313 0.4420313 0.4948972 0.4948972 0.5117191 0.5117191 0.5580833 0.5580833 0.6442882 0.6442882 0.7280684 0.7280684 0.8099357 0.8099357 0.8365955 0.8365955 1.0054926 1.0054926 1.1249917 1.1249917 1.2328697 1.2328697 1.3381199 1.3381199 1.4014238 1.4014238 1.4297450 1.4297450 1.5692200 1.5692200 1.6694908 1.6694908 1.7057025 1.7057025 1.7730673 1.7730673 1.8424855 1.8424855 1.8662612 1.8662612 1.9115516 1.9115516 1.9167761 1.9167761 1.9894610 1.9894610 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)) : 0.160 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= 0.00000 0.50000 0.26817 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141631 -6.5141631 -6.5141448 -6.5141448 -6.5119945 -6.5119945 -6.5116694 -6.5116694 -6.5045679 -6.5045679 -6.5045148 -6.5045148 -5.7618829 -5.7618829 -3.3043805 -3.3043805 -3.2771652 -3.2771652 -3.2564652 -3.2564652 -1.5126839 -1.5126839 -1.5103984 -1.5103984 -1.5065997 -1.5065997 -1.5051793 -1.5051793 -1.5038642 -1.5038642 -1.5032081 -1.5032081 -1.5020555 -1.5020555 -1.5012476 -1.5012476 -1.4989488 -1.4989488 -1.4967727 -1.4967727 -0.1890937 -0.1890937 0.0056164 0.0056164 0.2760167 0.2760167 0.3703071 0.3703071 0.4318693 0.4318693 0.4421079 0.4421079 0.4950035 0.4950035 0.5118089 0.5118089 0.5581048 0.5581048 0.6443267 0.6443267 0.7285739 0.7285739 0.8099250 0.8099250 0.8364380 0.8364380 1.0058886 1.0058886 1.1255656 1.1255656 1.2331232 1.2331232 1.3386110 1.3386110 1.4012598 1.4012598 1.4302373 1.4302373 1.5689696 1.5689696 1.6683287 1.6683287 1.7059149 1.7059149 1.7730501 1.7730501 1.8424646 1.8424646 1.8661325 1.8661325 1.9113940 1.9113940 1.9162992 1.9162992 1.9893821 1.9893821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26762 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141629 -6.5141629 -6.5141445 -6.5141445 -6.5119945 -6.5119945 -6.5116694 -6.5116694 -6.5045679 -6.5045679 -6.5045149 -6.5045149 -5.7618830 -5.7618830 -3.3043784 -3.3043784 -3.2771654 -3.2771654 -3.2564654 -3.2564654 -1.5126927 -1.5126927 -1.5103932 -1.5103932 -1.5065954 -1.5065954 -1.5051945 -1.5051945 -1.5038595 -1.5038595 -1.5032034 -1.5032034 -1.5020573 -1.5020573 -1.5012530 -1.5012530 -1.4989495 -1.4989495 -1.4967731 -1.4967731 -0.1893888 -0.1893888 0.0054239 0.0054239 0.2758044 0.2758044 0.3707108 0.3707108 0.4318406 0.4318406 0.4421852 0.4421852 0.4951099 0.4951099 0.5118979 0.5118979 0.5581260 0.5581260 0.6443659 0.6443659 0.7290812 0.7290812 0.8099128 0.8099128 0.8362812 0.8362812 1.0062875 1.0062875 1.1261397 1.1261397 1.2333751 1.2333751 1.3391020 1.3391020 1.4010959 1.4010959 1.4307328 1.4307328 1.5687197 1.5687197 1.6671665 1.6671665 1.7061251 1.7061251 1.7730277 1.7730277 1.8424392 1.8424392 1.8660057 1.8660057 1.9111552 1.9111552 1.9159101 1.9159101 1.9893038 1.9893038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26707 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141627 -6.5141627 -6.5141442 -6.5141442 -6.5119945 -6.5119945 -6.5116694 -6.5116694 -6.5045679 -6.5045679 -6.5045149 -6.5045149 -5.7618831 -5.7618831 -3.3043763 -3.3043763 -3.2771656 -3.2771656 -3.2564655 -3.2564655 -1.5127015 -1.5127015 -1.5103881 -1.5103881 -1.5065911 -1.5065911 -1.5052098 -1.5052098 -1.5038548 -1.5038548 -1.5031987 -1.5031987 -1.5020590 -1.5020590 -1.5012583 -1.5012583 -1.4989502 -1.4989502 -1.4967736 -1.4967736 -0.1896834 -0.1896834 0.0052314 0.0052314 0.2755916 0.2755916 0.3711122 0.3711122 0.4318138 0.4318138 0.4422631 0.4422631 0.4952164 0.4952164 0.5119863 0.5119863 0.5581470 0.5581470 0.6444060 0.6444060 0.7295902 0.7295902 0.8098992 0.8098992 0.8361251 0.8361251 1.0066890 1.0066890 1.1267142 1.1267142 1.2336255 1.2336255 1.3395928 1.3395928 1.4009322 1.4009322 1.4312314 1.4312314 1.5684705 1.5684705 1.6660044 1.6660044 1.7063333 1.7063333 1.7730001 1.7730001 1.8424095 1.8424095 1.8658804 1.8658804 1.9108277 1.9108277 1.9156165 1.9156165 1.9892260 1.9892260 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)) : 0.150 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= 0.00000 0.50000 0.26652 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141625 -6.5141625 -6.5141440 -6.5141440 -6.5119945 -6.5119945 -6.5116695 -6.5116695 -6.5045679 -6.5045679 -6.5045150 -6.5045150 -5.7618833 -5.7618833 -3.3043742 -3.3043742 -3.2771658 -3.2771658 -3.2564657 -3.2564657 -1.5127103 -1.5127103 -1.5103829 -1.5103829 -1.5065868 -1.5065868 -1.5052251 -1.5052251 -1.5038501 -1.5038501 -1.5031940 -1.5031940 -1.5020608 -1.5020608 -1.5012636 -1.5012636 -1.4989509 -1.4989509 -1.4967740 -1.4967740 -0.1899776 -0.1899776 0.0050390 0.0050390 0.2753782 0.2753782 0.3715112 0.3715112 0.4317889 0.4317889 0.4423417 0.4423417 0.4953232 0.4953232 0.5120740 0.5120740 0.5581679 0.5581679 0.6444469 0.6444469 0.7301011 0.7301011 0.8098842 0.8098842 0.8359696 0.8359696 1.0070932 1.0070932 1.1272888 1.1272888 1.2338742 1.2338742 1.3400834 1.3400834 1.4007686 1.4007686 1.4317330 1.4317330 1.5682218 1.5682218 1.6648424 1.6648424 1.7065393 1.7065393 1.7729671 1.7729671 1.8423754 1.8423754 1.8657564 1.8657564 1.9104142 1.9104142 1.9154161 1.9154161 1.9891485 1.9891485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26597 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141623 -6.5141623 -6.5141437 -6.5141437 -6.5119945 -6.5119945 -6.5116695 -6.5116695 -6.5045680 -6.5045680 -6.5045150 -6.5045150 -5.7618834 -5.7618834 -3.3043721 -3.3043721 -3.2771660 -3.2771660 -3.2564659 -3.2564659 -1.5127192 -1.5127192 -1.5103778 -1.5103778 -1.5065825 -1.5065825 -1.5052403 -1.5052403 -1.5038454 -1.5038454 -1.5031893 -1.5031893 -1.5020626 -1.5020626 -1.5012689 -1.5012689 -1.4989517 -1.4989517 -1.4967744 -1.4967744 -0.1902712 -0.1902712 0.0048467 0.0048467 0.2751643 0.2751643 0.3719077 0.3719077 0.4317661 0.4317661 0.4424209 0.4424209 0.4954301 0.4954301 0.5121609 0.5121609 0.5581884 0.5581884 0.6444887 0.6444887 0.7306138 0.7306138 0.8098678 0.8098678 0.8358149 0.8358149 1.0075001 1.0075001 1.1278637 1.1278637 1.2341214 1.2341214 1.3405739 1.3405739 1.4006053 1.4006053 1.4322376 1.4322376 1.5679737 1.5679737 1.6636805 1.6636805 1.7067432 1.7067432 1.7729289 1.7729289 1.8423368 1.8423368 1.8656333 1.8656333 1.9099263 1.9099263 1.9152979 1.9152979 1.9890713 1.9890713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26542 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141621 -6.5141621 -6.5141435 -6.5141435 -6.5119945 -6.5119945 -6.5116695 -6.5116695 -6.5045680 -6.5045680 -6.5045151 -6.5045151 -5.7618835 -5.7618835 -3.3043700 -3.3043700 -3.2771662 -3.2771662 -3.2564661 -3.2564661 -1.5127281 -1.5127281 -1.5103726 -1.5103726 -1.5065782 -1.5065782 -1.5052556 -1.5052556 -1.5038407 -1.5038407 -1.5031845 -1.5031845 -1.5020644 -1.5020644 -1.5012742 -1.5012742 -1.4989524 -1.4989524 -1.4967748 -1.4967748 -0.1905643 -0.1905643 0.0046543 0.0046543 0.2749499 0.2749499 0.3723016 0.3723016 0.4317455 0.4317455 0.4425008 0.4425008 0.4955372 0.4955372 0.5122471 0.5122471 0.5582088 0.5582088 0.6445312 0.6445312 0.7311283 0.7311283 0.8098500 0.8098500 0.8356608 0.8356608 1.0079097 1.0079097 1.1284388 1.1284388 1.2343671 1.2343671 1.3410642 1.3410642 1.4004423 1.4004423 1.4327450 1.4327450 1.5677263 1.5677263 1.6625187 1.6625187 1.7069450 1.7069450 1.7728855 1.7728855 1.8422938 1.8422938 1.8655106 1.8655106 1.9093795 1.9093795 1.9152465 1.9152465 1.9889942 1.9889942 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26487 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141618 -6.5141618 -6.5141432 -6.5141432 -6.5119945 -6.5119945 -6.5116695 -6.5116695 -6.5045680 -6.5045680 -6.5045151 -6.5045151 -5.7618836 -5.7618836 -3.3043679 -3.3043679 -3.2771664 -3.2771664 -3.2564662 -3.2564662 -1.5127369 -1.5127369 -1.5103675 -1.5103675 -1.5065739 -1.5065739 -1.5052708 -1.5052708 -1.5038360 -1.5038360 -1.5031798 -1.5031798 -1.5020662 -1.5020662 -1.5012795 -1.5012795 -1.4989531 -1.4989531 -1.4967752 -1.4967752 -0.1908568 -0.1908568 0.0044621 0.0044621 0.2747350 0.2747350 0.3726928 0.3726928 0.4317271 0.4317271 0.4425812 0.4425812 0.4956445 0.4956445 0.5123326 0.5123326 0.5582289 0.5582289 0.6445746 0.6445746 0.7316445 0.7316445 0.8098310 0.8098310 0.8355075 0.8355075 1.0083220 1.0083220 1.1290140 1.1290140 1.2346113 1.2346113 1.3415543 1.3415543 1.4002797 1.4002797 1.4332553 1.4332553 1.5674794 1.5674794 1.6613572 1.6613572 1.7071445 1.7071445 1.7728367 1.7728367 1.8422462 1.8422462 1.8653880 1.8653880 1.9087894 1.9087894 1.9152470 1.9152470 1.9889170 1.9889170 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)) : 0.150 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= 0.00000 0.50000 0.26432 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141616 -6.5141616 -6.5141429 -6.5141429 -6.5119946 -6.5119946 -6.5116696 -6.5116696 -6.5045680 -6.5045680 -6.5045152 -6.5045152 -5.7618837 -5.7618837 -3.3043658 -3.3043658 -3.2771666 -3.2771666 -3.2564664 -3.2564664 -1.5127458 -1.5127458 -1.5103623 -1.5103623 -1.5065695 -1.5065695 -1.5052861 -1.5052861 -1.5038313 -1.5038313 -1.5031751 -1.5031751 -1.5020681 -1.5020681 -1.5012847 -1.5012847 -1.4989538 -1.4989538 -1.4967756 -1.4967756 -0.1911489 -0.1911489 0.0042699 0.0042699 0.2745197 0.2745197 0.3730812 0.3730812 0.4317111 0.4317111 0.4426622 0.4426622 0.4957520 0.4957520 0.5124173 0.5124173 0.5582489 0.5582489 0.6446188 0.6446188 0.7321624 0.7321624 0.8098106 0.8098106 0.8353548 0.8353548 1.0087369 1.0087369 1.1295894 1.1295894 1.2348540 1.2348540 1.3420441 1.3420441 1.4001175 1.4001175 1.4337684 1.4337684 1.5672332 1.5672332 1.6601959 1.6601959 1.7073420 1.7073420 1.7727826 1.7727826 1.8421942 1.8421942 1.8652649 1.8652649 1.9081688 1.9081688 1.9152868 1.9152868 1.9888396 1.9888396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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= 0.00000 0.50000 0.26377 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141614 -6.5141614 -6.5141427 -6.5141427 -6.5119946 -6.5119946 -6.5116696 -6.5116696 -6.5045680 -6.5045680 -6.5045153 -6.5045153 -5.7618839 -5.7618839 -3.3043637 -3.3043637 -3.2771668 -3.2771668 -3.2564666 -3.2564666 -1.5127547 -1.5127547 -1.5103571 -1.5103571 -1.5065652 -1.5065652 -1.5053014 -1.5053014 -1.5038265 -1.5038265 -1.5031704 -1.5031704 -1.5020699 -1.5020699 -1.5012899 -1.5012899 -1.4989545 -1.4989545 -1.4967760 -1.4967760 -0.1914405 -0.1914405 0.0040777 0.0040777 0.2743040 0.2743040 0.3734667 0.3734667 0.4316974 0.4316974 0.4427437 0.4427437 0.4958597 0.4958597 0.5125013 0.5125013 0.5582685 0.5582685 0.6446640 0.6446640 0.7326821 0.7326821 0.8097890 0.8097890 0.8352028 0.8352028 1.0091545 1.0091545 1.1301649 1.1301649 1.2350953 1.2350953 1.3425336 1.3425336 1.3999557 1.3999557 1.4342842 1.4342842 1.5669875 1.5669875 1.6590349 1.6590349 1.7075372 1.7075372 1.7727232 1.7727232 1.8421377 1.8421377 1.8651410 1.8651410 1.9075276 1.9075276 1.9153566 1.9153566 1.9887618 1.9887618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26322 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141612 -6.5141612 -6.5141424 -6.5141424 -6.5119946 -6.5119946 -6.5116696 -6.5116696 -6.5045680 -6.5045680 -6.5045153 -6.5045153 -5.7618840 -5.7618840 -3.3043616 -3.3043616 -3.2771670 -3.2771670 -3.2564667 -3.2564667 -1.5127636 -1.5127636 -1.5103520 -1.5103520 -1.5065609 -1.5065609 -1.5053166 -1.5053166 -1.5038218 -1.5038218 -1.5031657 -1.5031657 -1.5020717 -1.5020717 -1.5012951 -1.5012951 -1.4989552 -1.4989552 -1.4967764 -1.4967764 -0.1917315 -0.1917315 0.0038857 0.0038857 0.2740879 0.2740879 0.3738493 0.3738493 0.4316862 0.4316862 0.4428258 0.4428258 0.4959677 0.4959677 0.5125847 0.5125847 0.5582880 0.5582880 0.6447099 0.6447099 0.7332034 0.7332034 0.8097661 0.8097661 0.8350514 0.8350514 1.0095747 1.0095747 1.1307405 1.1307405 1.2353352 1.2353352 1.3430228 1.3430228 1.3997944 1.3997944 1.4348026 1.4348026 1.5667425 1.5667425 1.6578742 1.6578742 1.7077303 1.7077303 1.7726584 1.7726584 1.8420768 1.8420768 1.8650158 1.8650158 1.9068734 1.9068734 1.9154493 1.9154493 1.9886835 1.9886835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26267 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141687 -6.5141687 -6.5141443 -6.5141443 -6.5119946 -6.5119946 -6.5116701 -6.5116701 -6.5045681 -6.5045681 -6.5045162 -6.5045162 -5.7618841 -5.7618841 -3.3043606 -3.3043606 -3.2771672 -3.2771672 -3.2564669 -3.2564669 -1.5128487 -1.5128487 -1.5103530 -1.5103530 -1.5065833 -1.5065833 -1.5053567 -1.5053567 -1.5038181 -1.5038181 -1.5032027 -1.5032027 -1.5020800 -1.5020800 -1.5013195 -1.5013195 -1.4989563 -1.4989563 -1.4967775 -1.4967775 -0.1920228 -0.1920228 0.0036930 0.0036930 0.2738711 0.2738711 0.3742284 0.3742284 0.4316773 0.4316773 0.4429069 0.4429069 0.4960689 0.4960689 0.5126672 0.5126672 0.5583066 0.5583066 0.6447499 0.6447499 0.7337260 0.7337260 0.8097409 0.8097409 0.8348992 0.8348992 1.0099964 1.0099964 1.1313145 1.1313145 1.2355678 1.2355678 1.3434955 1.3434955 1.3996308 1.3996308 1.4353187 1.4353187 1.5664786 1.5664786 1.6567095 1.6567095 1.7079198 1.7079198 1.7725437 1.7725437 1.8420101 1.8420101 1.8648819 1.8648819 1.9061893 1.9061893 1.9155405 1.9155405 1.9886014 1.9886014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26211 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141685 -6.5141685 -6.5141440 -6.5141440 -6.5119946 -6.5119946 -6.5116701 -6.5116701 -6.5045681 -6.5045681 -6.5045163 -6.5045163 -5.7618842 -5.7618842 -3.3043585 -3.3043585 -3.2771674 -3.2771674 -3.2564671 -3.2564671 -1.5128578 -1.5128578 -1.5103479 -1.5103479 -1.5065791 -1.5065791 -1.5053720 -1.5053720 -1.5038134 -1.5038134 -1.5031982 -1.5031982 -1.5020819 -1.5020819 -1.5013246 -1.5013246 -1.4989570 -1.4989570 -1.4967779 -1.4967779 -0.1923129 -0.1923129 0.0035011 0.0035011 0.2736542 0.2736542 0.3746048 0.3746048 0.4316713 0.4316713 0.4429900 0.4429900 0.4961772 0.4961772 0.5127491 0.5127491 0.5583256 0.5583256 0.6447976 0.6447976 0.7342507 0.7342507 0.8097156 0.8097156 0.8347492 0.8347492 1.0104217 1.0104217 1.1318903 1.1318903 1.2358050 1.2358050 1.3439840 1.3439840 1.3994706 1.3994706 1.4358422 1.4358422 1.5662349 1.5662349 1.6555496 1.6555496 1.7081085 1.7081085 1.7724684 1.7724684 1.8419404 1.8419404 1.8647521 1.8647521 1.9055239 1.9055239 1.9156654 1.9156654 1.9885212 1.9885212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26156 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141683 -6.5141683 -6.5141438 -6.5141438 -6.5119946 -6.5119946 -6.5116701 -6.5116701 -6.5045681 -6.5045681 -6.5045164 -6.5045164 -5.7618843 -5.7618843 -3.3043564 -3.3043564 -3.2771676 -3.2771676 -3.2564673 -3.2564673 -1.5128669 -1.5128669 -1.5103427 -1.5103427 -1.5065750 -1.5065750 -1.5053872 -1.5053872 -1.5038087 -1.5038087 -1.5031936 -1.5031936 -1.5020838 -1.5020838 -1.5013296 -1.5013296 -1.4989577 -1.4989577 -1.4967783 -1.4967783 -0.1926023 -0.1926023 0.0033092 0.0033092 0.2734369 0.2734369 0.3749779 0.3749779 0.4316681 0.4316681 0.4430736 0.4430736 0.4962858 0.4962858 0.5128302 0.5128302 0.5583444 0.5583444 0.6448462 0.6448462 0.7347770 0.7347770 0.8096892 0.8096892 0.8345998 0.8345998 1.0108497 1.0108497 1.1324661 1.1324661 1.2360409 1.2360409 1.3444720 1.3444720 1.3993111 1.3993111 1.4363682 1.4363682 1.5659918 1.5659918 1.6543903 1.6543903 1.7082950 1.7082950 1.7723878 1.7723878 1.8418663 1.8418663 1.8646193 1.8646193 1.9048581 1.9048581 1.9158020 1.9158020 1.9884400 1.9884400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26101 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141681 -6.5141681 -6.5141435 -6.5141435 -6.5119946 -6.5119946 -6.5116702 -6.5116702 -6.5045681 -6.5045681 -6.5045164 -6.5045164 -5.7618845 -5.7618845 -3.3043543 -3.3043543 -3.2771678 -3.2771678 -3.2564675 -3.2564675 -1.5128761 -1.5128761 -1.5103375 -1.5103375 -1.5065708 -1.5065708 -1.5054025 -1.5054025 -1.5038040 -1.5038040 -1.5031890 -1.5031890 -1.5020858 -1.5020858 -1.5013346 -1.5013346 -1.4989584 -1.4989584 -1.4967787 -1.4967787 -0.1928913 -0.1928913 0.0031175 0.0031175 0.2732193 0.2732193 0.3753477 0.3753477 0.4316677 0.4316677 0.4431577 0.4431577 0.4963946 0.4963946 0.5129106 0.5129106 0.5583629 0.5583629 0.6448958 0.6448958 0.7353049 0.7353049 0.8096617 0.8096617 0.8344511 0.8344511 1.0112803 1.0112803 1.1330419 1.1330419 1.2362755 1.2362755 1.3449596 1.3449596 1.3991522 1.3991522 1.4368967 1.4368967 1.5657494 1.5657494 1.6532315 1.6532315 1.7084793 1.7084793 1.7723018 1.7723018 1.8417880 1.8417880 1.8644830 1.8644830 1.9041945 1.9041945 1.9159483 1.9159483 1.9883573 1.9883573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.26046 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141679 -6.5141679 -6.5141432 -6.5141432 -6.5119946 -6.5119946 -6.5116702 -6.5116702 -6.5045681 -6.5045681 -6.5045165 -6.5045165 -5.7618846 -5.7618846 -3.3043522 -3.3043522 -3.2771680 -3.2771680 -3.2564676 -3.2564676 -1.5128852 -1.5128852 -1.5103324 -1.5103324 -1.5065666 -1.5065666 -1.5054177 -1.5054177 -1.5037993 -1.5037993 -1.5031844 -1.5031844 -1.5020877 -1.5020877 -1.5013396 -1.5013396 -1.4989591 -1.4989591 -1.4967791 -1.4967791 -0.1931798 -0.1931798 0.0029258 0.0029258 0.2730014 0.2730014 0.3757140 0.3757140 0.4316701 0.4316701 0.4432422 0.4432422 0.4965036 0.4965036 0.5129903 0.5129903 0.5583812 0.5583812 0.6449462 0.6449462 0.7358344 0.7358344 0.8096331 0.8096331 0.8343031 0.8343031 1.0117134 1.0117134 1.1336177 1.1336177 1.2365089 1.2365089 1.3454468 1.3454468 1.3989939 1.3989939 1.4374275 1.4374275 1.5655076 1.5655076 1.6520732 1.6520732 1.7086615 1.7086615 1.7722104 1.7722104 1.8417054 1.8417054 1.8643424 1.8643424 1.9035350 1.9035350 1.9161028 1.9161028 1.9882730 1.9882730 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25991 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141677 -6.5141677 -6.5141430 -6.5141430 -6.5119947 -6.5119947 -6.5116702 -6.5116702 -6.5045681 -6.5045681 -6.5045165 -6.5045165 -5.7618847 -5.7618847 -3.3043501 -3.3043501 -3.2771682 -3.2771682 -3.2564678 -3.2564678 -1.5128944 -1.5128944 -1.5103272 -1.5103272 -1.5065625 -1.5065625 -1.5054329 -1.5054329 -1.5037945 -1.5037945 -1.5031798 -1.5031798 -1.5020897 -1.5020897 -1.5013445 -1.5013445 -1.4989598 -1.4989598 -1.4967795 -1.4967795 -0.1934677 -0.1934677 0.0027341 0.0027341 0.2727831 0.2727831 0.3760768 0.3760768 0.4316755 0.4316755 0.4433272 0.4433272 0.4966128 0.4966128 0.5130693 0.5130693 0.5583992 0.5583992 0.6449976 0.6449976 0.7363655 0.7363655 0.8096034 0.8096034 0.8341557 0.8341557 1.0121490 1.0121490 1.1341935 1.1341935 1.2367411 1.2367411 1.3459335 1.3459335 1.3988365 1.3988365 1.4379607 1.4379607 1.5652665 1.5652665 1.6509155 1.6509155 1.7088414 1.7088414 1.7721136 1.7721136 1.8416186 1.8416186 1.8641970 1.8641970 1.9028813 1.9028813 1.9162644 1.9162644 1.9881868 1.9881868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25936 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141675 -6.5141675 -6.5141427 -6.5141427 -6.5119947 -6.5119947 -6.5116703 -6.5116703 -6.5045681 -6.5045681 -6.5045166 -6.5045166 -5.7618848 -5.7618848 -3.3043480 -3.3043480 -3.2771684 -3.2771684 -3.2564680 -3.2564680 -1.5129036 -1.5129036 -1.5103220 -1.5103220 -1.5065583 -1.5065583 -1.5054481 -1.5054481 -1.5037898 -1.5037898 -1.5031753 -1.5031753 -1.5020917 -1.5020917 -1.5013494 -1.5013494 -1.4989605 -1.4989605 -1.4967799 -1.4967799 -0.1937551 -0.1937551 0.0025426 0.0025426 0.2725646 0.2725646 0.3764360 0.3764360 0.4316839 0.4316839 0.4434126 0.4434126 0.4967223 0.4967223 0.5131475 0.5131475 0.5584171 0.5584171 0.6450499 0.6450499 0.7368981 0.7368981 0.8095727 0.8095727 0.8340089 0.8340089 1.0125872 1.0125872 1.1347693 1.1347693 1.2369721 1.2369721 1.3464195 1.3464195 1.3986797 1.3986797 1.4384962 1.4384962 1.5650261 1.5650261 1.6497584 1.6497584 1.7090191 1.7090191 1.7720114 1.7720114 1.8415277 1.8415277 1.8640461 1.8640461 1.9022348 1.9022348 1.9164323 1.9164323 1.9880983 1.9880983 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25881 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141673 -6.5141424 -6.5141424 -6.5119947 -6.5119947 -6.5116703 -6.5116703 -6.5045682 -6.5045682 -6.5045166 -6.5045166 -5.7618849 -5.7618849 -3.3043459 -3.3043459 -3.2771686 -3.2771686 -3.2564682 -3.2564682 -1.5129127 -1.5129127 -1.5103168 -1.5103168 -1.5065542 -1.5065542 -1.5054633 -1.5054633 -1.5037851 -1.5037851 -1.5031707 -1.5031707 -1.5020937 -1.5020937 -1.5013543 -1.5013543 -1.4989612 -1.4989612 -1.4967803 -1.4967803 -0.1940420 -0.1940420 0.0023512 0.0023512 0.2723458 0.2723458 0.3767915 0.3767915 0.4316955 0.4316955 0.4434985 0.4434985 0.4968320 0.4968320 0.5132251 0.5132251 0.5584346 0.5584346 0.6451032 0.6451032 0.7374322 0.7374322 0.8095411 0.8095411 0.8338628 0.8338628 1.0130278 1.0130278 1.1353450 1.1353450 1.2372020 1.2372020 1.3469051 1.3469051 1.3985238 1.3985238 1.4390339 1.4390339 1.5647863 1.5647863 1.6486020 1.6486020 1.7091947 1.7091947 1.7719038 1.7719038 1.8414327 1.8414327 1.8638890 1.8638890 1.9015966 1.9015966 1.9166056 1.9166056 1.9880073 1.9880073 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25826 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141671 -6.5141671 -6.5141422 -6.5141422 -6.5119947 -6.5119947 -6.5116703 -6.5116703 -6.5045682 -6.5045682 -6.5045167 -6.5045167 -5.7618851 -5.7618851 -3.3043438 -3.3043438 -3.2771687 -3.2771687 -3.2564683 -3.2564683 -1.5129219 -1.5129219 -1.5103117 -1.5103117 -1.5065500 -1.5065500 -1.5054785 -1.5054785 -1.5037804 -1.5037804 -1.5031661 -1.5031661 -1.5020957 -1.5020957 -1.5013592 -1.5013592 -1.4989619 -1.4989619 -1.4967807 -1.4967807 -0.1943284 -0.1943284 0.0021598 0.0021598 0.2721267 0.2721267 0.3771432 0.3771432 0.4317102 0.4317102 0.4435849 0.4435849 0.4969420 0.4969420 0.5133019 0.5133019 0.5584519 0.5584519 0.6451574 0.6451574 0.7379679 0.7379679 0.8095084 0.8095084 0.8337173 0.8337173 1.0134710 1.0134710 1.1359206 1.1359206 1.2374308 1.2374308 1.3473899 1.3473899 1.3983688 1.3983688 1.4395738 1.4395738 1.5645473 1.5645473 1.6474463 1.6474463 1.7093680 1.7093680 1.7717908 1.7717908 1.8413337 1.8413337 1.8637252 1.8637252 1.9009679 1.9009679 1.9167840 1.9167840 1.9879133 1.9879133 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25771 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141669 -6.5141669 -6.5141419 -6.5141419 -6.5119947 -6.5119947 -6.5116704 -6.5116704 -6.5045682 -6.5045682 -6.5045168 -6.5045168 -5.7618852 -5.7618852 -3.3043417 -3.3043417 -3.2771689 -3.2771689 -3.2564685 -3.2564685 -1.5129311 -1.5129311 -1.5103065 -1.5103065 -1.5065459 -1.5065459 -1.5054937 -1.5054937 -1.5037757 -1.5037757 -1.5031615 -1.5031615 -1.5020977 -1.5020977 -1.5013641 -1.5013641 -1.4989626 -1.4989626 -1.4967811 -1.4967811 -0.1946142 -0.1946142 0.0019686 0.0019686 0.2719074 0.2719074 0.3774910 0.3774910 0.4317281 0.4317281 0.4436717 0.4436717 0.4970523 0.4970523 0.5133780 0.5133780 0.5584690 0.5584690 0.6452126 0.6452126 0.7385050 0.7385050 0.8094749 0.8094749 0.8335725 0.8335725 1.0139167 1.0139167 1.1364960 1.1364960 1.2376586 1.2376586 1.3478741 1.3478741 1.3982146 1.3982146 1.4401159 1.4401159 1.5643089 1.5643089 1.6462914 1.6462914 1.7095391 1.7095391 1.7716724 1.7716724 1.8412309 1.8412309 1.8635539 1.8635539 1.9003497 1.9003497 1.9169670 1.9169670 1.9878160 1.9878160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25716 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141667 -6.5141667 -6.5141416 -6.5141416 -6.5119947 -6.5119947 -6.5116704 -6.5116704 -6.5045682 -6.5045682 -6.5045168 -6.5045168 -5.7618853 -5.7618853 -3.3043396 -3.3043396 -3.2771691 -3.2771691 -3.2564687 -3.2564687 -1.5129404 -1.5129404 -1.5103013 -1.5103013 -1.5065418 -1.5065418 -1.5055089 -1.5055089 -1.5037710 -1.5037710 -1.5031569 -1.5031569 -1.5020997 -1.5020997 -1.5013689 -1.5013689 -1.4989633 -1.4989633 -1.4967815 -1.4967815 -0.1948996 -0.1948996 0.0017774 0.0017774 0.2716878 0.2716878 0.3778349 0.3778349 0.4317493 0.4317493 0.4437589 0.4437589 0.4971628 0.4971628 0.5134533 0.5134533 0.5584858 0.5584858 0.6452688 0.6452688 0.7390435 0.7390435 0.8094404 0.8094404 0.8334283 0.8334283 1.0143648 1.0143648 1.1370714 1.1370714 1.2378853 1.2378853 1.3483576 1.3483576 1.3980614 1.3980614 1.4406601 1.4406601 1.5640713 1.5640713 1.6451373 1.6451373 1.7097080 1.7097080 1.7715485 1.7715485 1.8411242 1.8411242 1.8633744 1.8633744 1.8997427 1.8997427 1.9171542 1.9171542 1.9877150 1.9877150 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25661 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141665 -6.5141665 -6.5141414 -6.5141414 -6.5119947 -6.5119947 -6.5116704 -6.5116704 -6.5045682 -6.5045682 -6.5045169 -6.5045169 -5.7618854 -5.7618854 -3.3043375 -3.3043375 -3.2771693 -3.2771693 -3.2564689 -3.2564689 -1.5129496 -1.5129496 -1.5102961 -1.5102961 -1.5065376 -1.5065376 -1.5055241 -1.5055241 -1.5037663 -1.5037663 -1.5031523 -1.5031523 -1.5021018 -1.5021018 -1.5013737 -1.5013737 -1.4989640 -1.4989640 -1.4967819 -1.4967819 -0.1951844 -0.1951844 0.0015864 0.0015864 0.2714680 0.2714680 0.3781747 0.3781747 0.4317739 0.4317739 0.4438466 0.4438466 0.4972736 0.4972736 0.5135280 0.5135280 0.5585024 0.5585024 0.6453259 0.6453259 0.7395835 0.7395835 0.8094052 0.8094052 0.8332847 0.8332847 1.0148154 1.0148154 1.1376465 1.1376465 1.2381111 1.2381111 1.3488403 1.3488403 1.3979091 1.3979091 1.4412064 1.4412064 1.5638343 1.5638343 1.6439840 1.6439840 1.7098747 1.7098747 1.7714191 1.7714191 1.8410137 1.8410137 1.8631860 1.8631860 1.8991478 1.8991478 1.9173454 1.9173454 1.9876096 1.9876096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25606 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141663 -6.5141663 -6.5141411 -6.5141411 -6.5119947 -6.5119947 -6.5116704 -6.5116704 -6.5045682 -6.5045682 -6.5045169 -6.5045169 -5.7618855 -5.7618855 -3.3043354 -3.3043354 -3.2771695 -3.2771695 -3.2564690 -3.2564690 -1.5129588 -1.5129588 -1.5102909 -1.5102909 -1.5065335 -1.5065335 -1.5055392 -1.5055392 -1.5037616 -1.5037616 -1.5031477 -1.5031477 -1.5021038 -1.5021038 -1.5013784 -1.5013784 -1.4989647 -1.4989647 -1.4967823 -1.4967823 -0.1954686 -0.1954686 0.0013954 0.0013954 0.2712481 0.2712481 0.3785103 0.3785103 0.4318019 0.4318019 0.4439347 0.4439347 0.4973846 0.4973846 0.5136019 0.5136019 0.5585188 0.5585188 0.6453841 0.6453841 0.7401248 0.7401248 0.8093691 0.8093691 0.8331417 0.8331417 1.0152684 1.0152684 1.1382215 1.1382215 1.2383359 1.2383359 1.3493221 1.3493221 1.3977579 1.3977579 1.4417547 1.4417547 1.5635981 1.5635981 1.6428316 1.6428316 1.7100392 1.7100392 1.7712843 1.7712843 1.8408996 1.8408996 1.8629882 1.8629882 1.8985658 1.8985658 1.9175402 1.9175402 1.9874993 1.9874993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25551 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141661 -6.5141661 -6.5141408 -6.5141408 -6.5119947 -6.5119947 -6.5116705 -6.5116705 -6.5045682 -6.5045682 -6.5045170 -6.5045170 -5.7618857 -5.7618857 -3.3043333 -3.3043333 -3.2771697 -3.2771697 -3.2564692 -3.2564692 -1.5129681 -1.5129681 -1.5102857 -1.5102857 -1.5065294 -1.5065294 -1.5055544 -1.5055544 -1.5037569 -1.5037569 -1.5031431 -1.5031431 -1.5021059 -1.5021059 -1.5013832 -1.5013832 -1.4989654 -1.4989654 -1.4967827 -1.4967827 -0.1957524 -0.1957524 0.0012046 0.0012046 0.2710279 0.2710279 0.3788417 0.3788417 0.4318335 0.4318335 0.4440232 0.4440232 0.4974959 0.4974959 0.5136752 0.5136752 0.5585348 0.5585348 0.6454433 0.6454433 0.7406675 0.7406675 0.8093322 0.8093322 0.8329994 0.8329994 1.0157238 1.0157238 1.1387963 1.1387963 1.2385598 1.2385598 1.3498031 1.3498031 1.3976077 1.3976077 1.4423051 1.4423051 1.5633626 1.5633626 1.6416802 1.6416802 1.7102015 1.7102015 1.7711440 1.7711440 1.8407819 1.8407819 1.8627803 1.8627803 1.8979973 1.8979973 1.9177386 1.9177386 1.9873836 1.9873836 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) : 0.1 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 15 716 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25496 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141659 -6.5141659 -6.5141406 -6.5141406 -6.5119947 -6.5119947 -6.5116705 -6.5116705 -6.5045683 -6.5045683 -6.5045171 -6.5045171 -5.7618858 -5.7618858 -3.3043312 -3.3043312 -3.2771699 -3.2771699 -3.2564694 -3.2564694 -1.5129773 -1.5129773 -1.5102805 -1.5102805 -1.5065253 -1.5065253 -1.5055695 -1.5055695 -1.5037522 -1.5037522 -1.5031385 -1.5031385 -1.5021079 -1.5021079 -1.5013879 -1.5013879 -1.4989661 -1.4989661 -1.4967830 -1.4967830 -0.1960356 -0.1960356 0.0010139 0.0010139 0.2708075 0.2708075 0.3791688 0.3791688 0.4318685 0.4318685 0.4441122 0.4441122 0.4976075 0.4976075 0.5137477 0.5137477 0.5585507 0.5585507 0.6455034 0.6455034 0.7412116 0.7412116 0.8092946 0.8092946 0.8328577 0.8328577 1.0161816 1.0161816 1.1393708 1.1393708 1.2387828 1.2387828 1.3502831 1.3502831 1.3974586 1.3974586 1.4428573 1.4428573 1.5631278 1.5631278 1.6405297 1.6405297 1.7103616 1.7103616 1.7709982 1.7709982 1.8406607 1.8406607 1.8625616 1.8625616 1.8974430 1.8974430 1.9179402 1.9179402 1.9872616 1.9872616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25441 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141657 -6.5141657 -6.5141403 -6.5141403 -6.5119947 -6.5119947 -6.5116705 -6.5116705 -6.5045683 -6.5045683 -6.5045171 -6.5045171 -5.7618859 -5.7618859 -3.3043291 -3.3043291 -3.2771701 -3.2771701 -3.2564696 -3.2564696 -1.5129866 -1.5129866 -1.5102753 -1.5102753 -1.5065212 -1.5065212 -1.5055847 -1.5055847 -1.5037475 -1.5037475 -1.5031340 -1.5031340 -1.5021100 -1.5021100 -1.5013925 -1.5013925 -1.4989668 -1.4989668 -1.4967834 -1.4967834 -0.1963183 -0.1963183 0.0008233 0.0008233 0.2705870 0.2705870 0.3794914 0.3794914 0.4319072 0.4319072 0.4442015 0.4442015 0.4977194 0.4977194 0.5138196 0.5138196 0.5585663 0.5585663 0.6455647 0.6455647 0.7417569 0.7417569 0.8092563 0.8092563 0.8327166 0.8327166 1.0166419 1.0166419 1.1399451 1.1399451 1.2390050 1.2390050 1.3507622 1.3507622 1.3973106 1.3973106 1.4434115 1.4434115 1.5628938 1.5628938 1.6393802 1.6393802 1.7105194 1.7105194 1.7708469 1.7708469 1.8405361 1.8405361 1.8623315 1.8623315 1.8969033 1.8969033 1.9181451 1.9181451 1.9871327 1.9871327 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25385 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141636 -6.5141636 -6.5141388 -6.5141388 -6.5119921 -6.5119921 -6.5116687 -6.5116687 -6.5045658 -6.5045658 -6.5045139 -6.5045139 -5.7618860 -5.7618860 -3.3043263 -3.3043263 -3.2771700 -3.2771700 -3.2564690 -3.2564690 -1.5129807 -1.5129807 -1.5102255 -1.5102255 -1.5065084 -1.5065084 -1.5055961 -1.5055961 -1.5037384 -1.5037384 -1.5030768 -1.5030768 -1.5020418 -1.5020418 -1.5013964 -1.5013964 -1.4989460 -1.4989460 -1.4967770 -1.4967770 -0.1966001 -0.1966001 0.0006330 0.0006330 0.2703666 0.2703666 0.3798109 0.3798109 0.4319499 0.4319499 0.4442974 0.4442974 0.4978369 0.4978369 0.5138915 0.5138915 0.5585821 0.5585821 0.6456279 0.6456279 0.7423049 0.7423049 0.8092224 0.8092224 0.8325824 0.8325824 1.0171086 1.0171086 1.1405232 1.1405232 1.2392363 1.2392363 1.3512413 1.3512413 1.3971782 1.3971782 1.4439904 1.4439904 1.5626607 1.5626607 1.6382332 1.6382332 1.7106930 1.7106930 1.7707442 1.7707442 1.8404127 1.8404127 1.8621007 1.8621007 1.8964097 1.8964097 1.9183569 1.9183569 1.9870222 1.9870222 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)) : 0.150 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= 0.00000 0.50000 0.25330 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141634 -6.5141634 -6.5141386 -6.5141386 -6.5119921 -6.5119921 -6.5116687 -6.5116687 -6.5045658 -6.5045658 -6.5045140 -6.5045140 -5.7618861 -5.7618861 -3.3043242 -3.3043242 -3.2771702 -3.2771702 -3.2564692 -3.2564692 -1.5129900 -1.5129900 -1.5102203 -1.5102203 -1.5065044 -1.5065044 -1.5056112 -1.5056112 -1.5037337 -1.5037337 -1.5030722 -1.5030722 -1.5020439 -1.5020439 -1.5014011 -1.5014011 -1.4989467 -1.4989467 -1.4967774 -1.4967774 -0.1968817 -0.1968817 0.0004427 0.0004427 0.2701458 0.2701458 0.3801245 0.3801245 0.4319959 0.4319959 0.4443876 0.4443876 0.4979494 0.4979494 0.5139620 0.5139620 0.5585972 0.5585972 0.6456912 0.6456912 0.7428528 0.7428528 0.8091828 0.8091828 0.8324425 0.8324425 1.0175736 1.0175736 1.1410968 1.1410968 1.2394570 1.2394570 1.3517182 1.3517182 1.3970326 1.3970326 1.4445483 1.4445483 1.5624282 1.5624282 1.6370858 1.6370858 1.7108463 1.7108463 1.7705819 1.7705819 1.8402814 1.8402814 1.8618462 1.8618462 1.8959004 1.8959004 1.9185679 1.9185679 1.9868756 1.9868756 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= 0.00000 0.50000 0.25275 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141632 -6.5141632 -6.5141383 -6.5141383 -6.5119921 -6.5119921 -6.5116688 -6.5116688 -6.5045659 -6.5045659 -6.5045141 -6.5045141 -5.7618862 -5.7618862 -3.3043221 -3.3043221 -3.2771704 -3.2771704 -3.2564694 -3.2564694 -1.5129993 -1.5129993 -1.5102151 -1.5102151 -1.5065003 -1.5065003 -1.5056263 -1.5056263 -1.5037291 -1.5037291 -1.5030676 -1.5030676 -1.5020460 -1.5020460 -1.5014057 -1.5014057 -1.4989474 -1.4989474 -1.4967779 -1.4967779 -0.1971628 -0.1971628 0.0002524 0.0002524 0.2699249 0.2699249 0.3804335 0.3804335 0.4320458 0.4320458 0.4444784 0.4444784 0.4980621 0.4980621 0.5140317 0.5140317 0.5586120 0.5586120 0.6457556 0.6457556 0.7434019 0.7434019 0.8091426 0.8091426 0.8323032 0.8323032 1.0180409 1.0180409 1.1416701 1.1416701 1.2396770 1.2396770 1.3521938 1.3521938 1.3968883 1.3968883 1.4451079 1.4451079 1.5621965 1.5621965 1.6359396 1.6359396 1.7109974 1.7109974 1.7704139 1.7704139 1.8401471 1.8401471 1.8615788 1.8615788 1.8954073 1.8954073 1.9187818 1.9187818 1.9867189 1.9867189 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= 0.00000 0.50000 0.25220 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141630 -6.5141630 -6.5141380 -6.5141380 -6.5119921 -6.5119921 -6.5116688 -6.5116688 -6.5045659 -6.5045659 -6.5045142 -6.5045142 -5.7618863 -5.7618863 -3.3043200 -3.3043200 -3.2771706 -3.2771706 -3.2564696 -3.2564696 -1.5130087 -1.5130087 -1.5102099 -1.5102099 -1.5064963 -1.5064963 -1.5056414 -1.5056414 -1.5037244 -1.5037244 -1.5030631 -1.5030631 -1.5020481 -1.5020481 -1.5014103 -1.5014103 -1.4989482 -1.4989482 -1.4967783 -1.4967783 -0.1974434 -0.1974434 0.0000623 0.0000623 0.2697038 0.2697038 0.3807378 0.3807378 0.4320994 0.4320994 0.4445695 0.4445695 0.4981751 0.4981751 0.5141007 0.5141007 0.5586266 0.5586266 0.6458211 0.6458211 0.7439521 0.7439521 0.8091019 0.8091019 0.8321645 0.8321645 1.0185105 1.0185105 1.1422431 1.1422431 1.2398964 1.2398964 1.3526682 1.3526682 1.3967453 1.3967453 1.4456693 1.4456693 1.5619655 1.5619655 1.6347945 1.6347945 1.7111463 1.7111463 1.7702404 1.7702404 1.8400097 1.8400097 1.8612980 1.8612980 1.8949305 1.8949305 1.9189984 1.9189984 1.9865511 1.9865511 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)) : 0.160 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= 0.00000 0.50000 0.25165 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141628 -6.5141628 -6.5141377 -6.5141377 -6.5119921 -6.5119921 -6.5116688 -6.5116688 -6.5045659 -6.5045659 -6.5045142 -6.5045142 -5.7618865 -5.7618865 -3.3043179 -3.3043179 -3.2771708 -3.2771708 -3.2564697 -3.2564697 -1.5130180 -1.5130180 -1.5102047 -1.5102047 -1.5064923 -1.5064923 -1.5056564 -1.5056564 -1.5037197 -1.5037197 -1.5030585 -1.5030585 -1.5020503 -1.5020503 -1.5014149 -1.5014149 -1.4989489 -1.4989489 -1.4967787 -1.4967787 -0.1977234 -0.1977234 -0.0001277 -0.0001277 0.2694826 0.2694826 0.3810373 0.3810373 0.4321570 0.4321570 0.4446612 0.4446612 0.4982885 0.4982885 0.5141691 0.5141691 0.5586409 0.5586409 0.6458876 0.6458876 0.7445035 0.7445035 0.8090607 0.8090607 0.8320264 0.8320264 1.0189824 1.0189824 1.1428156 1.1428156 1.2401151 1.2401151 1.3531413 1.3531413 1.3966037 1.3966037 1.4462324 1.4462324 1.5617353 1.5617353 1.6336507 1.6336507 1.7112930 1.7112930 1.7700613 1.7700613 1.8398694 1.8398694 1.8610035 1.8610035 1.8944704 1.8944704 1.9192177 1.9192177 1.9863709 1.9863709 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25110 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141626 -6.5141626 -6.5141375 -6.5141375 -6.5119921 -6.5119921 -6.5116689 -6.5116689 -6.5045659 -6.5045659 -6.5045143 -6.5045143 -5.7618866 -5.7618866 -3.3043158 -3.3043158 -3.2771710 -3.2771710 -3.2564699 -3.2564699 -1.5130274 -1.5130274 -1.5101995 -1.5101995 -1.5064883 -1.5064883 -1.5056715 -1.5056715 -1.5037151 -1.5037151 -1.5030539 -1.5030539 -1.5020524 -1.5020524 -1.5014195 -1.5014195 -1.4989497 -1.4989497 -1.4967791 -1.4967791 -0.1980029 -0.1980029 -0.0003175 -0.0003175 0.2692614 0.2692614 0.3813320 0.3813320 0.4322184 0.4322184 0.4447532 0.4447532 0.4984021 0.4984021 0.5142368 0.5142368 0.5586549 0.5586549 0.6459552 0.6459552 0.7450560 0.7450560 0.8090190 0.8090190 0.8318890 0.8318890 1.0194566 1.0194566 1.1433877 1.1433877 1.2403333 1.2403333 1.3536129 1.3536129 1.3964636 1.3964636 1.4467972 1.4467972 1.5615059 1.5615059 1.6325081 1.6325081 1.7114374 1.7114374 1.7698765 1.7698765 1.8397262 1.8397262 1.8606948 1.8606948 1.8940270 1.8940270 1.9194395 1.9194395 1.9861767 1.9861767 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25055 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141624 -6.5141624 -6.5141372 -6.5141372 -6.5119921 -6.5119921 -6.5116689 -6.5116689 -6.5045659 -6.5045659 -6.5045144 -6.5045144 -5.7618867 -5.7618867 -3.3043137 -3.3043137 -3.2771712 -3.2771712 -3.2564701 -3.2564701 -1.5130368 -1.5130368 -1.5101943 -1.5101943 -1.5064843 -1.5064843 -1.5056865 -1.5056865 -1.5037104 -1.5037104 -1.5030494 -1.5030494 -1.5020546 -1.5020546 -1.5014240 -1.5014240 -1.4989504 -1.4989504 -1.4967795 -1.4967795 -0.1982819 -0.1982819 -0.0005072 -0.0005072 0.2690400 0.2690400 0.3816217 0.3816217 0.4322837 0.4322837 0.4448458 0.4448458 0.4985160 0.4985160 0.5143038 0.5143038 0.5586687 0.5586687 0.6460240 0.6460240 0.7456095 0.7456095 0.8089770 0.8089770 0.8317521 0.8317521 1.0199331 1.0199331 1.1439593 1.1439593 1.2405509 1.2405509 1.3540831 1.3540831 1.3963249 1.3963249 1.4473636 1.4473636 1.5612773 1.5612773 1.6313668 1.6313668 1.7115797 1.7115797 1.7696861 1.7696861 1.8395802 1.8395802 1.8603718 1.8603718 1.8936007 1.8936007 1.9196640 1.9196640 1.9859671 1.9859671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.25000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141621 -6.5141621 -6.5141369 -6.5141369 -6.5119922 -6.5119922 -6.5116689 -6.5116689 -6.5045659 -6.5045659 -6.5045144 -6.5045144 -5.7618868 -5.7618868 -3.3043116 -3.3043116 -3.2771714 -3.2771714 -3.2564703 -3.2564703 -1.5130462 -1.5130462 -1.5101891 -1.5101891 -1.5064804 -1.5064804 -1.5057014 -1.5057014 -1.5037058 -1.5037058 -1.5030448 -1.5030448 -1.5020567 -1.5020567 -1.5014285 -1.5014285 -1.4989511 -1.4989511 -1.4967799 -1.4967799 -0.1985603 -0.1985603 -0.0006968 -0.0006968 0.2688186 0.2688186 0.3819064 0.3819064 0.4323531 0.4323531 0.4449388 0.4449388 0.4986303 0.4986303 0.5143701 0.5143701 0.5586823 0.5586823 0.6460938 0.6460938 0.7461641 0.7461641 0.8089345 0.8089345 0.8316159 0.8316159 1.0204118 1.0204118 1.1445305 1.1445305 1.2407680 1.2407680 1.3545517 1.3545517 1.3961877 1.3961877 1.4479316 1.4479316 1.5610495 1.5610495 1.6302269 1.6302269 1.7117197 1.7117197 1.7694900 1.7694900 1.8394315 1.8394315 1.8600343 1.8600343 1.8931912 1.8931912 1.9198909 1.9198909 1.9857405 1.9857405 1.9999368 1.9999368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24945 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141619 -6.5141619 -6.5141367 -6.5141367 -6.5119922 -6.5119922 -6.5116690 -6.5116690 -6.5045659 -6.5045659 -6.5045145 -6.5045145 -5.7618869 -5.7618869 -3.3043095 -3.3043095 -3.2771716 -3.2771716 -3.2564704 -3.2564704 -1.5130556 -1.5130556 -1.5101838 -1.5101838 -1.5064765 -1.5064765 -1.5057164 -1.5057164 -1.5037011 -1.5037011 -1.5030403 -1.5030403 -1.5020589 -1.5020589 -1.5014329 -1.5014329 -1.4989519 -1.4989519 -1.4967804 -1.4967804 -0.1988382 -0.1988382 -0.0008862 -0.0008862 0.2685971 0.2685971 0.3821861 0.3821861 0.4324264 0.4324264 0.4450323 0.4450323 0.4987448 0.4987448 0.5144357 0.5144357 0.5586955 0.5586955 0.6461648 0.6461648 0.7467196 0.7467196 0.8088918 0.8088918 0.8314802 0.8314802 1.0208928 1.0208928 1.1451012 1.1451012 1.2409847 1.2409847 1.3550186 1.3550186 1.3960522 1.3960522 1.4485012 1.4485012 1.5608225 1.5608225 1.6290884 1.6290884 1.7118575 1.7118575 1.7692883 1.7692883 1.8392802 1.8392802 1.8596821 1.8596821 1.8927987 1.8927987 1.9201202 1.9201202 1.9854951 1.9854951 1.9992295 1.9992295 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24890 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141617 -6.5141617 -6.5141364 -6.5141364 -6.5119922 -6.5119922 -6.5116690 -6.5116690 -6.5045659 -6.5045659 -6.5045146 -6.5045146 -5.7618871 -5.7618871 -3.3043074 -3.3043074 -3.2771718 -3.2771718 -3.2564706 -3.2564706 -1.5130650 -1.5130650 -1.5101786 -1.5101786 -1.5064726 -1.5064726 -1.5057313 -1.5057313 -1.5036965 -1.5036965 -1.5030357 -1.5030357 -1.5020611 -1.5020611 -1.5014374 -1.5014374 -1.4989526 -1.4989526 -1.4967808 -1.4967808 -0.1991156 -0.1991156 -0.0010755 -0.0010755 0.2683755 0.2683755 0.3824607 0.3824607 0.4325038 0.4325038 0.4451263 0.4451263 0.4988597 0.4988597 0.5145007 0.5145007 0.5587085 0.5587085 0.6462369 0.6462369 0.7472761 0.7472761 0.8088488 0.8088488 0.8313452 0.8313452 1.0213760 1.0213760 1.1456714 1.1456714 1.2412010 1.2412010 1.3554837 1.3554837 1.3959183 1.3959183 1.4490723 1.4490723 1.5605963 1.5605963 1.6279513 1.6279513 1.7119930 1.7119930 1.7690809 1.7690809 1.8391263 1.8391263 1.8593153 1.8593153 1.8924229 1.8924229 1.9203520 1.9203520 1.9852293 1.9852293 1.9985487 1.9985487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24835 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141615 -6.5141615 -6.5141361 -6.5141361 -6.5119922 -6.5119922 -6.5116690 -6.5116690 -6.5045660 -6.5045660 -6.5045146 -6.5045146 -5.7618872 -5.7618872 -3.3043053 -3.3043053 -3.2771720 -3.2771720 -3.2564708 -3.2564708 -1.5130744 -1.5130744 -1.5101734 -1.5101734 -1.5064687 -1.5064687 -1.5057462 -1.5057462 -1.5036919 -1.5036919 -1.5030311 -1.5030311 -1.5020633 -1.5020633 -1.5014418 -1.5014418 -1.4989533 -1.4989533 -1.4967812 -1.4967812 -0.1993924 -0.1993924 -0.0012646 -0.0012646 0.2681539 0.2681539 0.3827301 0.3827301 0.4325852 0.4325852 0.4452208 0.4452208 0.4989749 0.4989749 0.5145650 0.5145650 0.5587213 0.5587213 0.6463102 0.6463102 0.7478335 0.7478335 0.8088055 0.8088055 0.8312107 0.8312107 1.0218615 1.0218615 1.1462410 1.1462410 1.2414169 1.2414169 1.3559471 1.3559471 1.3957861 1.3957861 1.4496449 1.4496449 1.5603710 1.5603710 1.6268157 1.6268157 1.7121264 1.7121264 1.7688677 1.7688677 1.8389700 1.8389700 1.8589337 1.8589337 1.8920636 1.8920636 1.9205861 1.9205861 1.9849414 1.9849414 1.9978960 1.9978960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24780 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141613 -6.5141613 -6.5141358 -6.5141358 -6.5119922 -6.5119922 -6.5116691 -6.5116691 -6.5045660 -6.5045660 -6.5045147 -6.5045147 -5.7618873 -5.7618873 -3.3043032 -3.3043032 -3.2771722 -3.2771722 -3.2564710 -3.2564710 -1.5130838 -1.5130838 -1.5101682 -1.5101682 -1.5064649 -1.5064649 -1.5057610 -1.5057610 -1.5036872 -1.5036872 -1.5030266 -1.5030266 -1.5020656 -1.5020656 -1.5014461 -1.5014461 -1.4989541 -1.4989541 -1.4967816 -1.4967816 -0.1996687 -0.1996687 -0.0014536 -0.0014536 0.2679323 0.2679323 0.3829943 0.3829943 0.4326708 0.4326708 0.4453158 0.4453158 0.4990903 0.4990903 0.5146287 0.5146287 0.5587338 0.5587338 0.6463846 0.6463846 0.7483917 0.7483917 0.8087621 0.8087621 0.8310769 0.8310769 1.0223491 1.0223491 1.1468100 1.1468100 1.2416325 1.2416325 1.3564085 1.3564085 1.3956557 1.3956557 1.4502189 1.4502189 1.5601466 1.5601466 1.6256817 1.6256817 1.7122575 1.7122575 1.7686488 1.7686488 1.8388113 1.8388113 1.8585376 1.8585376 1.8917206 1.8917206 1.9208225 1.9208225 1.9846298 1.9846298 1.9972733 1.9972733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24725 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141611 -6.5141611 -6.5141356 -6.5141356 -6.5119922 -6.5119922 -6.5116691 -6.5116691 -6.5045660 -6.5045660 -6.5045148 -6.5045148 -5.7618874 -5.7618874 -3.3043010 -3.3043010 -3.2771724 -3.2771724 -3.2564711 -3.2564711 -1.5130932 -1.5130932 -1.5101630 -1.5101630 -1.5064611 -1.5064611 -1.5057758 -1.5057758 -1.5036826 -1.5036826 -1.5030220 -1.5030220 -1.5020678 -1.5020678 -1.5014505 -1.5014505 -1.4989548 -1.4989548 -1.4967820 -1.4967820 -0.1999444 -0.1999444 -0.0016424 -0.0016424 0.2677107 0.2677107 0.3832533 0.3832533 0.4327604 0.4327604 0.4454114 0.4454114 0.4992062 0.4992062 0.5146917 0.5146917 0.5587460 0.5587460 0.6464602 0.6464602 0.7489507 0.7489507 0.8087185 0.8087185 0.8309437 0.8309437 1.0228389 1.0228389 1.1473784 1.1473784 1.2418479 1.2418479 1.3568678 1.3568678 1.3955272 1.3955272 1.4507944 1.4507944 1.5599230 1.5599230 1.6245492 1.6245492 1.7123864 1.7123864 1.7684242 1.7684242 1.8386503 1.8386503 1.8581272 1.8581272 1.8913936 1.8913936 1.9210611 1.9210611 1.9842933 1.9842933 1.9966822 1.9966822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24670 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141609 -6.5141609 -6.5141353 -6.5141353 -6.5119922 -6.5119922 -6.5116691 -6.5116691 -6.5045660 -6.5045660 -6.5045148 -6.5045148 -5.7618875 -5.7618875 -3.3042989 -3.3042989 -3.2771726 -3.2771726 -3.2564713 -3.2564713 -1.5131026 -1.5131026 -1.5101578 -1.5101578 -1.5064573 -1.5064573 -1.5057906 -1.5057906 -1.5036780 -1.5036780 -1.5030175 -1.5030175 -1.5020701 -1.5020701 -1.5014548 -1.5014548 -1.4989555 -1.4989555 -1.4967824 -1.4967824 -0.2002197 -0.2002197 -0.0018311 -0.0018311 0.2674890 0.2674890 0.3835069 0.3835069 0.4328541 0.4328541 0.4455075 0.4455075 0.4993223 0.4993223 0.5147541 0.5147541 0.5587580 0.5587580 0.6465370 0.6465370 0.7495105 0.7495105 0.8086749 0.8086749 0.8308111 0.8308111 1.0233308 1.0233308 1.1479461 1.1479461 1.2420630 1.2420630 1.3573250 1.3573250 1.3954006 1.3954006 1.4513713 1.4513713 1.5597003 1.5597003 1.6234184 1.6234184 1.7125130 1.7125130 1.7681937 1.7681937 1.8384869 1.8384869 1.8577025 1.8577025 1.8910819 1.8910819 1.9213020 1.9213020 1.9839308 1.9839308 1.9961238 1.9961238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24615 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141607 -6.5141607 -6.5141350 -6.5141350 -6.5119923 -6.5119923 -6.5116691 -6.5116691 -6.5045660 -6.5045660 -6.5045149 -6.5045149 -5.7618876 -5.7618876 -3.3042968 -3.3042968 -3.2771728 -3.2771728 -3.2564715 -3.2564715 -1.5131121 -1.5131121 -1.5101525 -1.5101525 -1.5064536 -1.5064536 -1.5058053 -1.5058053 -1.5036733 -1.5036733 -1.5030129 -1.5030129 -1.5020723 -1.5020723 -1.5014590 -1.5014590 -1.4989562 -1.4989562 -1.4967828 -1.4967828 -0.2004943 -0.2004943 -0.0020196 -0.0020196 0.2672673 0.2672673 0.3837551 0.3837551 0.4329519 0.4329519 0.4456041 0.4456041 0.4994387 0.4994387 0.5148158 0.5148158 0.5587697 0.5587697 0.6466150 0.6466150 0.7500710 0.7500710 0.8086313 0.8086313 0.8306791 0.8306791 1.0238250 1.0238250 1.1485132 1.1485132 1.2422780 1.2422780 1.3577799 1.3577799 1.3952759 1.3952759 1.4519495 1.4519495 1.5594784 1.5594784 1.6222893 1.6222893 1.7126374 1.7126374 1.7679575 1.7679575 1.8383214 1.8383214 1.8572640 1.8572640 1.8907852 1.8907852 1.9215451 1.9215451 1.9835416 1.9835416 1.9955991 1.9955991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24559 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141605 -6.5141605 -6.5141347 -6.5141347 -6.5119923 -6.5119923 -6.5116692 -6.5116692 -6.5045660 -6.5045660 -6.5045150 -6.5045150 -5.7618878 -5.7618878 -3.3042947 -3.3042947 -3.2771730 -3.2771730 -3.2564717 -3.2564717 -1.5131215 -1.5131215 -1.5101473 -1.5101473 -1.5064499 -1.5064499 -1.5058200 -1.5058200 -1.5036687 -1.5036687 -1.5030083 -1.5030083 -1.5020746 -1.5020746 -1.5014633 -1.5014633 -1.4989570 -1.4989570 -1.4967832 -1.4967832 -0.2007684 -0.2007684 -0.0022079 -0.0022079 0.2670457 0.2670457 0.3839980 0.3839980 0.4330538 0.4330538 0.4457013 0.4457013 0.4995555 0.4995555 0.5148769 0.5148769 0.5587811 0.5587811 0.6466942 0.6466942 0.7506322 0.7506322 0.8085877 0.8085877 0.8305477 0.8305477 1.0243212 1.0243212 1.1490796 1.1490796 1.2424928 1.2424928 1.3582325 1.3582325 1.3951534 1.3951534 1.4525290 1.4525290 1.5592575 1.5592575 1.6211619 1.6211619 1.7127596 1.7127596 1.7677154 1.7677154 1.8381537 1.8381537 1.8568120 1.8568120 1.8905029 1.8905029 1.9217904 1.9217904 1.9831255 1.9831255 1.9951084 1.9951084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24504 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141603 -6.5141603 -6.5141345 -6.5141345 -6.5119923 -6.5119923 -6.5116692 -6.5116692 -6.5045660 -6.5045660 -6.5045150 -6.5045150 -5.7618879 -5.7618879 -3.3042926 -3.3042926 -3.2771732 -3.2771732 -3.2564719 -3.2564719 -1.5131310 -1.5131310 -1.5101421 -1.5101421 -1.5064462 -1.5064462 -1.5058346 -1.5058346 -1.5036641 -1.5036641 -1.5030038 -1.5030038 -1.5020769 -1.5020769 -1.5014675 -1.5014675 -1.4989577 -1.4989577 -1.4967836 -1.4967836 -0.2010420 -0.2010420 -0.0023961 -0.0023961 0.2668240 0.2668240 0.3842354 0.3842354 0.4331599 0.4331599 0.4457991 0.4457991 0.4996726 0.4996726 0.5149374 0.5149374 0.5587923 0.5587923 0.6467746 0.6467746 0.7511940 0.7511940 0.8085442 0.8085442 0.8304169 0.8304169 1.0248195 1.0248195 1.1496452 1.1496452 1.2427076 1.2427076 1.3586826 1.3586826 1.3950330 1.3950330 1.4531097 1.4531097 1.5590374 1.5590374 1.6200363 1.6200363 1.7128795 1.7128795 1.7674674 1.7674674 1.8379840 1.8379840 1.8563469 1.8563469 1.8902343 1.8902343 1.9220377 1.9220377 1.9826828 1.9826828 1.9946518 1.9946518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24449 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141601 -6.5141601 -6.5141342 -6.5141342 -6.5119923 -6.5119923 -6.5116692 -6.5116692 -6.5045661 -6.5045661 -6.5045151 -6.5045151 -5.7618880 -5.7618880 -3.3042905 -3.3042905 -3.2771733 -3.2771733 -3.2564720 -3.2564720 -1.5131404 -1.5131404 -1.5101369 -1.5101369 -1.5064426 -1.5064426 -1.5058492 -1.5058492 -1.5036595 -1.5036595 -1.5029992 -1.5029992 -1.5020792 -1.5020792 -1.5014716 -1.5014716 -1.4989584 -1.4989584 -1.4967840 -1.4967840 -0.2013151 -0.2013151 -0.0025841 -0.0025841 0.2666024 0.2666024 0.3844673 0.3844673 0.4332700 0.4332700 0.4458975 0.4458975 0.4997900 0.4997900 0.5149972 0.5149972 0.5588032 0.5588032 0.6468563 0.6468563 0.7517563 0.7517563 0.8085008 0.8085008 0.8302867 0.8302867 1.0253200 1.0253200 1.1502101 1.1502101 1.2429223 1.2429223 1.3591301 1.3591301 1.3949148 1.3949148 1.4536918 1.4536918 1.5588183 1.5588183 1.6189126 1.6189126 1.7129972 1.7129972 1.7672136 1.7672136 1.8378122 1.8378122 1.8558691 1.8558691 1.8899788 1.8899788 1.9222872 1.9222872 1.9822143 1.9822143 1.9942286 1.9942286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24394 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141599 -6.5141599 -6.5141339 -6.5141339 -6.5119923 -6.5119923 -6.5116693 -6.5116693 -6.5045661 -6.5045661 -6.5045152 -6.5045152 -5.7618881 -5.7618881 -3.3042884 -3.3042884 -3.2771735 -3.2771735 -3.2564722 -3.2564722 -1.5131499 -1.5131499 -1.5101316 -1.5101316 -1.5064391 -1.5064391 -1.5058637 -1.5058637 -1.5036549 -1.5036549 -1.5029947 -1.5029947 -1.5020815 -1.5020815 -1.5014758 -1.5014758 -1.4989591 -1.4989591 -1.4967844 -1.4967844 -0.2015876 -0.2015876 -0.0027719 -0.0027719 0.2663808 0.2663808 0.3846938 0.3846938 0.4333843 0.4333843 0.4459965 0.4459965 0.4999078 0.4999078 0.5150564 0.5150564 0.5588138 0.5588138 0.6469392 0.6469392 0.7523191 0.7523191 0.8084577 0.8084577 0.8301572 0.8301572 1.0258225 1.0258225 1.1507742 1.1507742 1.2431371 1.2431371 1.3595748 1.3595748 1.3947989 1.3947989 1.4542750 1.4542750 1.5586001 1.5586001 1.6177907 1.6177907 1.7131127 1.7131127 1.7669539 1.7669539 1.8376383 1.8376383 1.8553792 1.8553792 1.8897356 1.8897356 1.9225388 1.9225388 1.9817211 1.9817211 1.9938380 1.9938380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24339 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141597 -6.5141597 -6.5141336 -6.5141336 -6.5119923 -6.5119923 -6.5116693 -6.5116693 -6.5045661 -6.5045661 -6.5045152 -6.5045152 -5.7618882 -5.7618882 -3.3042863 -3.3042863 -3.2771737 -3.2771737 -3.2564724 -3.2564724 -1.5131594 -1.5131594 -1.5101264 -1.5101264 -1.5064356 -1.5064356 -1.5058781 -1.5058781 -1.5036503 -1.5036503 -1.5029901 -1.5029901 -1.5020838 -1.5020838 -1.5014799 -1.5014799 -1.4989598 -1.4989598 -1.4967848 -1.4967848 -0.2018595 -0.2018595 -0.0029596 -0.0029596 0.2661592 0.2661592 0.3849147 0.3849147 0.4335026 0.4335026 0.4460962 0.4460962 0.5000259 0.5000259 0.5151150 0.5151150 0.5588242 0.5588242 0.6470233 0.6470233 0.7528823 0.7528823 0.8084148 0.8084148 0.8300283 0.8300283 1.0263271 1.0263271 1.1513375 1.1513375 1.2433519 1.2433519 1.3600167 1.3600167 1.3946854 1.3946854 1.4548594 1.4548594 1.5583828 1.5583828 1.6166708 1.6166708 1.7132259 1.7132259 1.7666883 1.7666883 1.8374626 1.8374626 1.8548777 1.8548777 1.8895040 1.8895040 1.9227925 1.9227925 1.9812051 1.9812051 1.9934784 1.9934784 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24284 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141608 -6.5141608 -6.5141346 -6.5141346 -6.5119950 -6.5119950 -6.5116709 -6.5116709 -6.5045703 -6.5045703 -6.5045159 -6.5045159 -5.7618884 -5.7618884 -3.3042846 -3.3042846 -3.2771740 -3.2771740 -3.2564728 -3.2564728 -1.5131760 -1.5131760 -1.5101367 -1.5101367 -1.5064432 -1.5064432 -1.5059161 -1.5059161 -1.5036808 -1.5036808 -1.5030030 -1.5030030 -1.5020935 -1.5020935 -1.5014887 -1.5014887 -1.4989631 -1.4989631 -1.4969015 -1.4969015 -0.2021309 -0.2021309 -0.0031473 -0.0031473 0.2659372 0.2659372 0.3851298 0.3851298 0.4336246 0.4336246 0.4461950 0.4461950 0.5001435 0.5001435 0.5151707 0.5151707 0.5588304 0.5588304 0.6471079 0.6471079 0.7534456 0.7534456 0.8083708 0.8083708 0.8298993 0.8298993 1.0268286 1.0268286 1.1518980 1.1518980 1.2435572 1.2435572 1.3604551 1.3604551 1.3945739 1.3945739 1.4554415 1.4554415 1.5581639 1.5581639 1.6155507 1.6155507 1.7133353 1.7133353 1.7663971 1.7663971 1.8372207 1.8372207 1.8543379 1.8543379 1.8892719 1.8892719 1.9230375 1.9230375 1.9806572 1.9806572 1.9930612 1.9930612 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.24229 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141606 -6.5141606 -6.5141343 -6.5141343 -6.5119951 -6.5119951 -6.5116709 -6.5116709 -6.5045704 -6.5045704 -6.5045159 -6.5045159 -5.7618885 -5.7618885 -3.3042825 -3.3042825 -3.2771742 -3.2771742 -3.2564729 -3.2564729 -1.5131855 -1.5131855 -1.5101315 -1.5101315 -1.5064396 -1.5064396 -1.5059307 -1.5059307 -1.5036761 -1.5036761 -1.5029985 -1.5029985 -1.5020960 -1.5020960 -1.5014927 -1.5014927 -1.4989638 -1.4989638 -1.4969021 -1.4969021 -0.2024018 -0.2024018 -0.0033346 -0.0033346 0.2657157 0.2657157 0.3853396 0.3853396 0.4337511 0.4337511 0.4462960 0.4462960 0.5002623 0.5002623 0.5152281 0.5152281 0.5588402 0.5588402 0.6471946 0.6471946 0.7540095 0.7540095 0.8083286 0.8083286 0.8297717 0.8297717 1.0273372 1.0273372 1.1524595 1.1524595 1.2437723 1.2437723 1.3608908 1.3608908 1.3944655 1.3944655 1.4560281 1.4560281 1.5579485 1.5579485 1.6144348 1.6144348 1.7134440 1.7134440 1.7661195 1.7661195 1.8370415 1.8370415 1.8538143 1.8538143 1.8890616 1.8890616 1.9232951 1.9232951 1.9801023 1.9801023 1.9927572 1.9927572 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24174 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141604 -6.5141604 -6.5141341 -6.5141341 -6.5119951 -6.5119951 -6.5116709 -6.5116709 -6.5045704 -6.5045704 -6.5045160 -6.5045160 -5.7618886 -5.7618886 -3.3042804 -3.3042804 -3.2771744 -3.2771744 -3.2564731 -3.2564731 -1.5131950 -1.5131950 -1.5101262 -1.5101262 -1.5064361 -1.5064361 -1.5059452 -1.5059452 -1.5036715 -1.5036715 -1.5029939 -1.5029939 -1.5020985 -1.5020985 -1.5014967 -1.5014967 -1.4989645 -1.4989645 -1.4969027 -1.4969027 -0.2026721 -0.2026721 -0.0035217 -0.0035217 0.2654943 0.2654943 0.3855438 0.3855438 0.4338815 0.4338815 0.4463977 0.4463977 0.5003813 0.5003813 0.5152849 0.5152849 0.5588498 0.5588498 0.6472825 0.6472825 0.7545737 0.7545737 0.8082869 0.8082869 0.8296447 0.8296447 1.0278478 1.0278478 1.1530202 1.1530202 1.2439876 1.2439876 1.3613232 1.3613232 1.3943599 1.3943599 1.4566158 1.4566158 1.5577342 1.5577342 1.6133210 1.6133210 1.7135504 1.7135504 1.7658360 1.7658360 1.8368605 1.8368605 1.8532809 1.8532809 1.8888603 1.8888603 1.9235548 1.9235548 1.9795308 1.9795308 1.9924788 1.9924788 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.24119 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141602 -6.5141602 -6.5141338 -6.5141338 -6.5119951 -6.5119951 -6.5116710 -6.5116710 -6.5045704 -6.5045704 -6.5045161 -6.5045161 -5.7618887 -5.7618887 -3.3042783 -3.3042783 -3.2771746 -3.2771746 -3.2564733 -3.2564733 -1.5132045 -1.5132045 -1.5101210 -1.5101210 -1.5064327 -1.5064327 -1.5059596 -1.5059596 -1.5036668 -1.5036668 -1.5029894 -1.5029894 -1.5021010 -1.5021010 -1.5015006 -1.5015006 -1.4989652 -1.4989652 -1.4969033 -1.4969033 -0.2029419 -0.2029419 -0.0037087 -0.0037087 0.2652730 0.2652730 0.3857425 0.3857425 0.4340158 0.4340158 0.4465002 0.4465002 0.5005007 0.5005007 0.5153412 0.5153412 0.5588591 0.5588591 0.6473718 0.6473718 0.7551380 0.7551380 0.8082457 0.8082457 0.8295183 0.8295183 1.0283605 1.0283605 1.1535799 1.1535799 1.2442032 1.2442032 1.3617522 1.3617522 1.3942570 1.3942570 1.4572045 1.4572045 1.5575208 1.5575208 1.6122094 1.6122094 1.7136546 1.7136546 1.7655464 1.7655464 1.8366776 1.8366776 1.8527384 1.8527384 1.8886673 1.8886673 1.9238164 1.9238164 1.9789451 1.9789451 1.9922237 1.9922237 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24064 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141600 -6.5141600 -6.5141335 -6.5141335 -6.5119951 -6.5119951 -6.5116710 -6.5116710 -6.5045704 -6.5045704 -6.5045161 -6.5045161 -5.7618889 -5.7618889 -3.3042762 -3.3042762 -3.2771748 -3.2771748 -3.2564735 -3.2564735 -1.5132141 -1.5132141 -1.5101157 -1.5101157 -1.5064293 -1.5064293 -1.5059739 -1.5059739 -1.5036622 -1.5036622 -1.5029849 -1.5029849 -1.5021035 -1.5021035 -1.5015045 -1.5015045 -1.4989659 -1.4989659 -1.4969039 -1.4969039 -0.2032111 -0.2032111 -0.0038954 -0.0038954 0.2650517 0.2650517 0.3859356 0.3859356 0.4341541 0.4341541 0.4466034 0.4466034 0.5006205 0.5006205 0.5153968 0.5153968 0.5588681 0.5588681 0.6474624 0.6474624 0.7557025 0.7557025 0.8082051 0.8082051 0.8293926 0.8293926 1.0288750 1.0288750 1.1541386 1.1541386 1.2444191 1.2444191 1.3621776 1.3621776 1.3941570 1.3941570 1.4577942 1.4577942 1.5573084 1.5573084 1.6111000 1.6111000 1.7137565 1.7137565 1.7652508 1.7652508 1.8364929 1.8364929 1.8521873 1.8521873 1.8884815 1.8884815 1.9240800 1.9240800 1.9783475 1.9783475 1.9919900 1.9919900 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.24009 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141598 -6.5141332 -6.5141332 -6.5119951 -6.5119951 -6.5116710 -6.5116710 -6.5045704 -6.5045704 -6.5045162 -6.5045162 -5.7618890 -5.7618890 -3.3042741 -3.3042741 -3.2771750 -3.2771750 -3.2564736 -3.2564736 -1.5132236 -1.5132236 -1.5101104 -1.5101104 -1.5064261 -1.5064261 -1.5059881 -1.5059881 -1.5036576 -1.5036576 -1.5029804 -1.5029804 -1.5021060 -1.5021060 -1.5015083 -1.5015083 -1.4989666 -1.4989666 -1.4969045 -1.4969045 -0.2034798 -0.2034798 -0.0040820 -0.0040820 0.2648305 0.2648305 0.3861231 0.3861231 0.4342963 0.4342963 0.4467074 0.4467074 0.5007405 0.5007405 0.5154519 0.5154519 0.5588768 0.5588768 0.6475543 0.6475543 0.7562669 0.7562669 0.8081651 0.8081651 0.8292676 0.8292676 1.0293916 1.0293916 1.1546963 1.1546963 1.2446354 1.2446354 1.3625991 1.3625991 1.3940601 1.3940601 1.4583848 1.4583848 1.5570970 1.5570970 1.6099928 1.6099928 1.7138562 1.7138562 1.7649492 1.7649492 1.8363063 1.8363063 1.8516283 1.8516283 1.8883022 1.8883022 1.9243455 1.9243455 1.9777404 1.9777404 1.9917755 1.9917755 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23954 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141596 -6.5141596 -6.5141330 -6.5141330 -6.5119951 -6.5119951 -6.5116711 -6.5116711 -6.5045705 -6.5045705 -6.5045163 -6.5045163 -5.7618891 -5.7618891 -3.3042720 -3.3042720 -3.2771752 -3.2771752 -3.2564738 -3.2564738 -1.5132331 -1.5132331 -1.5101052 -1.5101052 -1.5064230 -1.5064230 -1.5060022 -1.5060022 -1.5036529 -1.5036529 -1.5029758 -1.5029758 -1.5021085 -1.5021085 -1.5015122 -1.5015122 -1.4989673 -1.4989673 -1.4969051 -1.4969051 -0.2037479 -0.2037479 -0.0042684 -0.0042684 0.2646094 0.2646094 0.3863050 0.3863050 0.4344423 0.4344423 0.4468122 0.4468122 0.5008609 0.5008609 0.5155064 0.5155064 0.5588853 0.5588853 0.6476476 0.6476476 0.7568314 0.7568314 0.8081259 0.8081259 0.8291432 0.8291432 1.0299101 1.0299101 1.1552529 1.1552529 1.2448521 1.2448521 1.3630168 1.3630168 1.3939663 1.3939663 1.4589764 1.4589764 1.5568867 1.5568867 1.6088880 1.6088880 1.7139535 1.7139535 1.7646415 1.7646415 1.8361179 1.8361179 1.8510621 1.8510621 1.8881285 1.8881285 1.9246129 1.9246129 1.9771259 1.9771259 1.9915784 1.9915784 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) : 0.1 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 15 716 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23899 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141594 -6.5141594 -6.5141327 -6.5141327 -6.5119952 -6.5119952 -6.5116711 -6.5116711 -6.5045705 -6.5045705 -6.5045163 -6.5045163 -5.7618892 -5.7618892 -3.3042699 -3.3042699 -3.2771754 -3.2771754 -3.2564740 -3.2564740 -1.5132427 -1.5132427 -1.5100999 -1.5100999 -1.5064200 -1.5064200 -1.5060161 -1.5060161 -1.5036483 -1.5036483 -1.5029713 -1.5029713 -1.5021111 -1.5021111 -1.5015159 -1.5015159 -1.4989680 -1.4989680 -1.4969057 -1.4969057 -0.2040155 -0.2040155 -0.0044546 -0.0044546 0.2643884 0.2643884 0.3864814 0.3864814 0.4345920 0.4345920 0.4469179 0.4469179 0.5009816 0.5009816 0.5155603 0.5155603 0.5588936 0.5588936 0.6477422 0.6477422 0.7573956 0.7573956 0.8080875 0.8080875 0.8290195 0.8290195 1.0304305 1.0304305 1.1558085 1.1558085 1.2450692 1.2450692 1.3634303 1.3634303 1.3938758 1.3938758 1.4595688 1.4595688 1.5566774 1.5566774 1.6077856 1.6077856 1.7140486 1.7140486 1.7643277 1.7643277 1.8359276 1.8359276 1.8504894 1.8504894 1.8879593 1.8879593 1.9248822 1.9248822 1.9765062 1.9765062 1.9913968 1.9913968 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23844 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141592 -6.5141592 -6.5141324 -6.5141324 -6.5119952 -6.5119952 -6.5116711 -6.5116711 -6.5045705 -6.5045705 -6.5045164 -6.5045164 -5.7618893 -5.7618893 -3.3042678 -3.3042678 -3.2771756 -3.2771756 -3.2564742 -3.2564742 -1.5132522 -1.5132522 -1.5100947 -1.5100947 -1.5064171 -1.5064171 -1.5060299 -1.5060299 -1.5036437 -1.5036437 -1.5029668 -1.5029668 -1.5021136 -1.5021136 -1.5015197 -1.5015197 -1.4989687 -1.4989687 -1.4969063 -1.4969063 -0.2042825 -0.2042825 -0.0046406 -0.0046406 0.2641676 0.2641676 0.3866522 0.3866522 0.4347454 0.4347454 0.4470244 0.4470244 0.5011026 0.5011026 0.5156137 0.5156137 0.5589015 0.5589015 0.6478382 0.6478382 0.7579597 0.7579597 0.8080500 0.8080500 0.8288965 0.8288965 1.0309528 1.0309528 1.1563629 1.1563629 1.2452869 1.2452869 1.3638394 1.3638394 1.3937887 1.3937887 1.4601621 1.4601621 1.5564692 1.5564692 1.6066856 1.6066856 1.7141414 1.7141414 1.7640078 1.7640078 1.8357355 1.8357355 1.8499107 1.8499107 1.8877940 1.8877940 1.9251534 1.9251534 1.9758831 1.9758831 1.9912292 1.9912292 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23789 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141590 -6.5141590 -6.5141321 -6.5141321 -6.5119952 -6.5119952 -6.5116712 -6.5116712 -6.5045705 -6.5045705 -6.5045165 -6.5045165 -5.7618894 -5.7618894 -3.3042657 -3.3042657 -3.2771758 -3.2771758 -3.2564743 -3.2564743 -1.5132618 -1.5132618 -1.5100894 -1.5100894 -1.5064144 -1.5064144 -1.5060436 -1.5060436 -1.5036391 -1.5036391 -1.5029623 -1.5029623 -1.5021162 -1.5021162 -1.5015234 -1.5015234 -1.4989694 -1.4989694 -1.4969068 -1.4969068 -0.2045490 -0.2045490 -0.0048264 -0.0048264 0.2639468 0.2639468 0.3868174 0.3868174 0.4349025 0.4349025 0.4471318 0.4471318 0.5012240 0.5012240 0.5156666 0.5156666 0.5589092 0.5589092 0.6479355 0.6479355 0.7585235 0.7585235 0.8080135 0.8080135 0.8287742 0.8287742 1.0314770 1.0314770 1.1569162 1.1569162 1.2455052 1.2455052 1.3642441 1.3642441 1.3937052 1.3937052 1.4607561 1.4607561 1.5562620 1.5562620 1.6055881 1.6055881 1.7142319 1.7142319 1.7636818 1.7636818 1.8355414 1.8355414 1.8493268 1.8493268 1.8876315 1.8876315 1.9254265 1.9254265 1.9752584 1.9752584 1.9910741 1.9910741 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23733 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141588 -6.5141588 -6.5141318 -6.5141318 -6.5119952 -6.5119952 -6.5116712 -6.5116712 -6.5045705 -6.5045705 -6.5045165 -6.5045165 -5.7618896 -5.7618896 -3.3042636 -3.3042636 -3.2771760 -3.2771760 -3.2564745 -3.2564745 -1.5132713 -1.5132713 -1.5100841 -1.5100841 -1.5064119 -1.5064119 -1.5060570 -1.5060570 -1.5036345 -1.5036345 -1.5029578 -1.5029578 -1.5021188 -1.5021188 -1.5015271 -1.5015271 -1.4989701 -1.4989701 -1.4969074 -1.4969074 -0.2048149 -0.2048149 -0.0050120 -0.0050120 0.2637261 0.2637261 0.3869772 0.3869772 0.4350631 0.4350631 0.4472402 0.4472402 0.5013457 0.5013457 0.5157189 0.5157189 0.5589166 0.5589166 0.6480342 0.6480342 0.7590868 0.7590868 0.8079781 0.8079781 0.8286527 0.8286527 1.0320030 1.0320030 1.1574684 1.1574684 1.2457241 1.2457241 1.3646441 1.3646441 1.3936253 1.3936253 1.4613510 1.4613510 1.5560559 1.5560559 1.6044933 1.6044933 1.7143200 1.7143200 1.7633496 1.7633496 1.8353454 1.8353454 1.8487383 1.8487383 1.8874711 1.8874711 1.9257014 1.9257014 1.9746336 1.9746336 1.9909301 1.9909301 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23678 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141586 -6.5141586 -6.5141316 -6.5141316 -6.5119952 -6.5119952 -6.5116712 -6.5116712 -6.5045706 -6.5045706 -6.5045166 -6.5045166 -5.7618897 -5.7618897 -3.3042615 -3.3042615 -3.2771761 -3.2771761 -3.2564747 -3.2564747 -1.5132809 -1.5132809 -1.5100789 -1.5100789 -1.5064096 -1.5064096 -1.5060702 -1.5060702 -1.5036299 -1.5036299 -1.5029533 -1.5029533 -1.5021213 -1.5021213 -1.5015307 -1.5015307 -1.4989708 -1.4989708 -1.4969080 -1.4969080 -0.2050803 -0.2050803 -0.0051973 -0.0051973 0.2635056 0.2635056 0.3871314 0.3871314 0.4352271 0.4352271 0.4473496 0.4473496 0.5014677 0.5014677 0.5157707 0.5157707 0.5589237 0.5589237 0.6481344 0.6481344 0.7596497 0.7596497 0.8079437 0.8079437 0.8285318 0.8285318 1.0325309 1.0325309 1.1580193 1.1580193 1.2459436 1.2459436 1.3650391 1.3650391 1.3935492 1.3935492 1.4619466 1.4619466 1.5558510 1.5558510 1.6034010 1.6034010 1.7144059 1.7144059 1.7630113 1.7630113 1.8351473 1.8351473 1.8481458 1.8481458 1.8873118 1.8873118 1.9259782 1.9259782 1.9740104 1.9740104 1.9907960 1.9907960 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23623 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141583 -6.5141583 -6.5141313 -6.5141313 -6.5119952 -6.5119952 -6.5116713 -6.5116713 -6.5045706 -6.5045706 -6.5045167 -6.5045167 -5.7618898 -5.7618898 -3.3042594 -3.3042594 -3.2771763 -3.2771763 -3.2564749 -3.2564749 -1.5132905 -1.5132905 -1.5100736 -1.5100736 -1.5064076 -1.5064076 -1.5060832 -1.5060832 -1.5036253 -1.5036253 -1.5029488 -1.5029488 -1.5021240 -1.5021240 -1.5015343 -1.5015343 -1.4989715 -1.4989715 -1.4969086 -1.4969086 -0.2053451 -0.2053451 -0.0053825 -0.0053825 0.2632852 0.2632852 0.3872802 0.3872802 0.4353946 0.4353946 0.4474600 0.4474600 0.5015900 0.5015900 0.5158220 0.5158220 0.5589306 0.5589306 0.6482359 0.6482359 0.7602119 0.7602119 0.8079107 0.8079107 0.8284117 0.8284117 1.0330607 1.0330607 1.1585689 1.1585689 1.2461639 1.2461639 1.3654291 1.3654291 1.3934771 1.3934771 1.4625428 1.4625428 1.5556471 1.5556471 1.6023115 1.6023115 1.7144893 1.7144893 1.7626668 1.7626668 1.8349471 1.8349471 1.8475501 1.8475501 1.8871528 1.8871528 1.9262568 1.9262568 1.9733900 1.9733900 1.9906709 1.9906709 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23568 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141581 -6.5141581 -6.5141310 -6.5141310 -6.5119952 -6.5119952 -6.5116713 -6.5116713 -6.5045706 -6.5045706 -6.5045167 -6.5045167 -5.7618899 -5.7618899 -3.3042573 -3.3042573 -3.2771765 -3.2771765 -3.2564750 -3.2564750 -1.5133001 -1.5133001 -1.5100683 -1.5100683 -1.5064058 -1.5064058 -1.5060958 -1.5060958 -1.5036207 -1.5036207 -1.5029443 -1.5029443 -1.5021266 -1.5021266 -1.5015379 -1.5015379 -1.4989722 -1.4989722 -1.4969092 -1.4969092 -0.2056094 -0.2056094 -0.0055675 -0.0055675 0.2630649 0.2630649 0.3874235 0.3874235 0.4355653 0.4355653 0.4475714 0.4475714 0.5017126 0.5017126 0.5158728 0.5158728 0.5589372 0.5589372 0.6483389 0.6483389 0.7607735 0.7607735 0.8078789 0.8078789 0.8282924 0.8282924 1.0335922 1.0335922 1.1591173 1.1591173 1.2463850 1.2463850 1.3658137 1.3658137 1.3934091 1.3934091 1.4631397 1.4631397 1.5554444 1.5554444 1.6012247 1.6012247 1.7145705 1.7145705 1.7623162 1.7623162 1.8347448 1.8347448 1.8469517 1.8469517 1.8869933 1.8869933 1.9265373 1.9265373 1.9727737 1.9727737 1.9905536 1.9905536 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23513 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141579 -6.5141579 -6.5141307 -6.5141307 -6.5119953 -6.5119953 -6.5116713 -6.5116713 -6.5045706 -6.5045706 -6.5045168 -6.5045168 -5.7618900 -5.7618900 -3.3042552 -3.3042552 -3.2771767 -3.2771767 -3.2564752 -3.2564752 -1.5133096 -1.5133096 -1.5100631 -1.5100631 -1.5064044 -1.5064044 -1.5061082 -1.5061082 -1.5036161 -1.5036161 -1.5029398 -1.5029398 -1.5021292 -1.5021292 -1.5015415 -1.5015415 -1.4989729 -1.4989729 -1.4969098 -1.4969098 -0.2058731 -0.2058731 -0.0057523 -0.0057523 0.2628448 0.2628448 0.3875614 0.3875614 0.4357393 0.4357393 0.4476839 0.4476839 0.5018356 0.5018356 0.5159232 0.5159232 0.5589435 0.5589435 0.6484433 0.6484433 0.7613343 0.7613343 0.8078485 0.8078485 0.8281738 0.8281738 1.0341256 1.0341256 1.1596644 1.1596644 1.2466070 1.2466070 1.3661927 1.3661927 1.3933454 1.3933454 1.4637373 1.4637373 1.5552429 1.5552429 1.6001407 1.6001407 1.7146493 1.7146493 1.7619593 1.7619593 1.8345401 1.8345401 1.8463513 1.8463513 1.8868325 1.8868325 1.9268195 1.9268195 1.9721626 1.9721626 1.9904435 1.9904435 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23458 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141577 -6.5141577 -6.5141305 -6.5141305 -6.5119953 -6.5119953 -6.5116714 -6.5116714 -6.5045706 -6.5045706 -6.5045168 -6.5045168 -5.7618902 -5.7618902 -3.3042531 -3.3042531 -3.2771769 -3.2771769 -3.2564754 -3.2564754 -1.5133192 -1.5133192 -1.5100578 -1.5100578 -1.5064033 -1.5064033 -1.5061201 -1.5061201 -1.5036115 -1.5036115 -1.5029353 -1.5029353 -1.5021318 -1.5021318 -1.5015450 -1.5015450 -1.4989736 -1.4989736 -1.4969104 -1.4969104 -0.2061363 -0.2061363 -0.0059368 -0.0059368 0.2626248 0.2626248 0.3876940 0.3876940 0.4359163 0.4359163 0.4477976 0.4477976 0.5019589 0.5019589 0.5159730 0.5159730 0.5589496 0.5589496 0.6485492 0.6485492 0.7618941 0.7618941 0.8078197 0.8078197 0.8280560 0.8280560 1.0346607 1.0346607 1.1602101 1.1602101 1.2468298 1.2468298 1.3665660 1.3665660 1.3932861 1.3932861 1.4643354 1.4643354 1.5550425 1.5550425 1.5990597 1.5990597 1.7147257 1.7147257 1.7615963 1.7615963 1.8343330 1.8343330 1.8457496 1.8457496 1.8866695 1.8866695 1.9271036 1.9271036 1.9715578 1.9715578 1.9903398 1.9903398 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23403 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141575 -6.5141575 -6.5141302 -6.5141302 -6.5119953 -6.5119953 -6.5116714 -6.5116714 -6.5045707 -6.5045707 -6.5045169 -6.5045169 -5.7618903 -5.7618903 -3.3042510 -3.3042510 -3.2771771 -3.2771771 -3.2564756 -3.2564756 -1.5133288 -1.5133288 -1.5100526 -1.5100526 -1.5064026 -1.5064026 -1.5061317 -1.5061317 -1.5036070 -1.5036070 -1.5029308 -1.5029308 -1.5021345 -1.5021345 -1.5015484 -1.5015484 -1.4989743 -1.4989743 -1.4969109 -1.4969109 -0.2063989 -0.2063989 -0.0061212 -0.0061212 0.2624050 0.2624050 0.3878212 0.3878212 0.4360963 0.4360963 0.4479124 0.4479124 0.5020824 0.5020824 0.5160223 0.5160223 0.5589554 0.5589554 0.6486565 0.6486565 0.7624529 0.7624529 0.8077925 0.8077925 0.8279391 0.8279391 1.0351976 1.0351976 1.1607544 1.1607544 1.2470536 1.2470536 1.3669333 1.3669333 1.3932314 1.3932314 1.4649341 1.4649341 1.5548433 1.5548433 1.5979817 1.5979817 1.7147998 1.7147998 1.7612270 1.7612270 1.8341234 1.8341234 1.8451471 1.8451471 1.8865037 1.8865037 1.9273895 1.9273895 1.9709602 1.9709602 1.9902417 1.9902417 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23348 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141573 -6.5141573 -6.5141299 -6.5141299 -6.5119953 -6.5119953 -6.5116714 -6.5116714 -6.5045707 -6.5045707 -6.5045170 -6.5045170 -5.7618904 -5.7618904 -3.3042489 -3.3042489 -3.2771773 -3.2771773 -3.2564757 -3.2564757 -1.5133384 -1.5133384 -1.5100473 -1.5100473 -1.5064025 -1.5064025 -1.5061427 -1.5061427 -1.5036024 -1.5036024 -1.5029263 -1.5029263 -1.5021372 -1.5021372 -1.5015519 -1.5015519 -1.4989749 -1.4989749 -1.4969115 -1.4969115 -0.2066609 -0.2066609 -0.0063053 -0.0063053 0.2621854 0.2621854 0.3879431 0.3879431 0.4362793 0.4362793 0.4480285 0.4480285 0.5022063 0.5022063 0.5160712 0.5160712 0.5589609 0.5589609 0.6487653 0.6487653 0.7630106 0.7630106 0.8077670 0.8077670 0.8278230 0.8278230 1.0357362 1.0357362 1.1612973 1.1612973 1.2472784 1.2472784 1.3672943 1.3672943 1.3931815 1.3931815 1.4655332 1.4655332 1.5546453 1.5546453 1.5969066 1.5969066 1.7148714 1.7148714 1.7608516 1.7608516 1.8339110 1.8339110 1.8445446 1.8445446 1.8863341 1.8863341 1.9276771 1.9276771 1.9703707 1.9703707 1.9901486 1.9901486 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23293 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141571 -6.5141571 -6.5141296 -6.5141296 -6.5119953 -6.5119953 -6.5116715 -6.5116715 -6.5045707 -6.5045707 -6.5045170 -6.5045170 -5.7618905 -5.7618905 -3.3042468 -3.3042468 -3.2771775 -3.2771775 -3.2564759 -3.2564759 -1.5133480 -1.5133480 -1.5100420 -1.5100420 -1.5064028 -1.5064028 -1.5061532 -1.5061532 -1.5035979 -1.5035979 -1.5029218 -1.5029218 -1.5021398 -1.5021398 -1.5015553 -1.5015553 -1.4989756 -1.4989756 -1.4969121 -1.4969121 -0.2069224 -0.2069224 -0.0064892 -0.0064892 0.2619659 0.2619659 0.3880599 0.3880599 0.4364649 0.4364649 0.4481459 0.4481459 0.5023304 0.5023304 0.5161197 0.5161197 0.5589661 0.5589661 0.6488756 0.6488756 0.7635669 0.7635669 0.8077434 0.8077434 0.8277077 0.8277077 1.0362765 1.0362765 1.1618387 1.1618387 1.2475042 1.2475042 1.3676488 1.3676488 1.3931365 1.3931365 1.4661328 1.4661328 1.5544485 1.5544485 1.5958348 1.5958348 1.7149406 1.7149406 1.7604699 1.7604699 1.8336956 1.8336956 1.8439428 1.8439428 1.8861602 1.8861602 1.9279666 1.9279666 1.9697901 1.9697901 1.9900602 1.9900602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23238 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141569 -6.5141569 -6.5141293 -6.5141293 -6.5119953 -6.5119953 -6.5116715 -6.5116715 -6.5045707 -6.5045707 -6.5045171 -6.5045171 -5.7618906 -5.7618906 -3.3042447 -3.3042447 -3.2771777 -3.2771777 -3.2564761 -3.2564761 -1.5133576 -1.5133576 -1.5100368 -1.5100368 -1.5064038 -1.5064038 -1.5061630 -1.5061630 -1.5035933 -1.5035933 -1.5029173 -1.5029173 -1.5021425 -1.5021425 -1.5015586 -1.5015586 -1.4989763 -1.4989763 -1.4969127 -1.4969127 -0.2071833 -0.2071833 -0.0066728 -0.0066728 0.2617466 0.2617466 0.3881714 0.3881714 0.4366532 0.4366532 0.4482646 0.4482646 0.5024549 0.5024549 0.5161677 0.5161677 0.5589711 0.5589711 0.6489874 0.6489874 0.7641219 0.7641219 0.8077217 0.8077217 0.8275933 0.8275933 1.0368186 1.0368186 1.1623787 1.1623787 1.2477312 1.2477312 1.3679966 1.3679966 1.3930966 1.3930966 1.4667329 1.4667329 1.5542530 1.5542530 1.5947661 1.5947661 1.7150074 1.7150074 1.7600820 1.7600820 1.8334769 1.8334769 1.8433422 1.8433422 1.8859812 1.8859812 1.9282578 1.9282578 1.9692191 1.9692191 1.9899758 1.9899758 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23183 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141567 -6.5141567 -6.5141291 -6.5141291 -6.5119953 -6.5119953 -6.5116715 -6.5116715 -6.5045707 -6.5045707 -6.5045172 -6.5045172 -5.7618907 -5.7618907 -3.3042426 -3.3042426 -3.2771779 -3.2771779 -3.2564763 -3.2564763 -1.5133672 -1.5133672 -1.5100315 -1.5100315 -1.5064055 -1.5064055 -1.5061722 -1.5061722 -1.5035888 -1.5035888 -1.5029129 -1.5029129 -1.5021452 -1.5021452 -1.5015620 -1.5015620 -1.4989770 -1.4989770 -1.4969133 -1.4969133 -0.2074437 -0.2074437 -0.0068563 -0.0068563 0.2615274 0.2615274 0.3882778 0.3882778 0.4368441 0.4368441 0.4483846 0.4483846 0.5025797 0.5025797 0.5162153 0.5162153 0.5589758 0.5589758 0.6491007 0.6491007 0.7646752 0.7646752 0.8077021 0.8077021 0.8274799 0.8274799 1.0373623 1.0373623 1.1629171 1.1629171 1.2479593 1.2479593 1.3683374 1.3683374 1.3930620 1.3930620 1.4673333 1.4673333 1.5540588 1.5540588 1.5937006 1.5937006 1.7150717 1.7150717 1.7596879 1.7596879 1.8332548 1.8332548 1.8427437 1.8427437 1.8857964 1.8857964 1.9285508 1.9285508 1.9686585 1.9686585 1.9898950 1.9898950 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23128 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141565 -6.5141565 -6.5141288 -6.5141288 -6.5119953 -6.5119953 -6.5116716 -6.5116716 -6.5045707 -6.5045707 -6.5045172 -6.5045172 -5.7618909 -5.7618909 -3.3042405 -3.3042405 -3.2771781 -3.2771781 -3.2564764 -3.2564764 -1.5133768 -1.5133768 -1.5100262 -1.5100262 -1.5064079 -1.5064079 -1.5061806 -1.5061806 -1.5035842 -1.5035842 -1.5029084 -1.5029084 -1.5021479 -1.5021479 -1.5015653 -1.5015653 -1.4989777 -1.4989777 -1.4969138 -1.4969138 -0.2077035 -0.2077035 -0.0070395 -0.0070395 0.2613085 0.2613085 0.3883791 0.3883791 0.4370373 0.4370373 0.4485062 0.4485062 0.5027047 0.5027047 0.5162624 0.5162624 0.5589803 0.5589803 0.6492155 0.6492155 0.7652269 0.7652269 0.8076846 0.8076846 0.8273673 0.8273673 1.0379077 1.0379077 1.1634539 1.1634539 1.2481886 1.2481886 1.3686710 1.3686710 1.3930328 1.3930328 1.4679341 1.4679341 1.5538658 1.5538658 1.5926386 1.5926386 1.7151336 1.7151336 1.7592876 1.7592876 1.8330288 1.8330288 1.8421480 1.8421480 1.8856051 1.8856051 1.9288456 1.9288456 1.9681088 1.9681088 1.9898175 1.9898175 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.23073 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141563 -6.5141563 -6.5141285 -6.5141285 -6.5119954 -6.5119954 -6.5116716 -6.5116716 -6.5045708 -6.5045708 -6.5045173 -6.5045173 -5.7618910 -5.7618910 -3.3042384 -3.3042384 -3.2771783 -3.2771783 -3.2564766 -3.2564766 -1.5133865 -1.5133865 -1.5100210 -1.5100210 -1.5064112 -1.5064112 -1.5061882 -1.5061882 -1.5035797 -1.5035797 -1.5029040 -1.5029040 -1.5021506 -1.5021506 -1.5015685 -1.5015685 -1.4989784 -1.4989784 -1.4969144 -1.4969144 -0.2079628 -0.2079628 -0.0072225 -0.0072225 0.2610897 0.2610897 0.3884754 0.3884754 0.4372327 0.4372327 0.4486292 0.4486292 0.5028300 0.5028300 0.5163092 0.5163092 0.5589844 0.5589844 0.6493319 0.6493319 0.7657767 0.7657767 0.8076695 0.8076695 0.8272558 0.8272558 1.0384548 1.0384548 1.1639891 1.1639891 1.2484193 1.2484193 1.3689971 1.3689971 1.3930093 1.3930093 1.4685351 1.4685351 1.5536742 1.5536742 1.5915799 1.5915799 1.7151930 1.7151930 1.7588811 1.7588811 1.8327986 1.8327986 1.8415558 1.8415558 1.8854067 1.8854067 1.9291421 1.9291421 1.9675708 1.9675708 1.9897430 1.9897430 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.23018 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141561 -6.5141561 -6.5141282 -6.5141282 -6.5119954 -6.5119954 -6.5116716 -6.5116716 -6.5045708 -6.5045708 -6.5045174 -6.5045174 -5.7618911 -5.7618911 -3.3042363 -3.3042363 -3.2771785 -3.2771785 -3.2564768 -3.2564768 -1.5133961 -1.5133961 -1.5100157 -1.5100157 -1.5064153 -1.5064153 -1.5061949 -1.5061949 -1.5035752 -1.5035752 -1.5028995 -1.5028995 -1.5021533 -1.5021533 -1.5015718 -1.5015718 -1.4989790 -1.4989790 -1.4969150 -1.4969150 -0.2082215 -0.2082215 -0.0074053 -0.0074053 0.2608711 0.2608711 0.3885668 0.3885668 0.4374303 0.4374303 0.4487537 0.4487537 0.5029556 0.5029556 0.5163555 0.5163555 0.5589883 0.5589883 0.6494498 0.6494498 0.7663245 0.7663245 0.8076568 0.8076568 0.8271452 0.8271452 1.0390034 1.0390034 1.1645227 1.1645227 1.2486512 1.2486512 1.3693155 1.3693155 1.3929915 1.3929915 1.4691364 1.4691364 1.5534839 1.5534839 1.5905248 1.5905248 1.7152498 1.7152498 1.7584684 1.7584684 1.8325638 1.8325638 1.8409680 1.8409680 1.8852005 1.8852005 1.9294404 1.9294404 1.9670448 1.9670448 1.9896710 1.9896710 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22963 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141559 -6.5141559 -6.5141279 -6.5141279 -6.5119954 -6.5119954 -6.5116716 -6.5116716 -6.5045708 -6.5045708 -6.5045174 -6.5045174 -5.7618912 -5.7618912 -3.3042342 -3.3042342 -3.2771787 -3.2771787 -3.2564770 -3.2564770 -1.5134057 -1.5134057 -1.5100105 -1.5100105 -1.5064203 -1.5064203 -1.5062007 -1.5062007 -1.5035707 -1.5035707 -1.5028951 -1.5028951 -1.5021561 -1.5021561 -1.5015749 -1.5015749 -1.4989797 -1.4989797 -1.4969156 -1.4969156 -0.2084796 -0.2084796 -0.0075878 -0.0075878 0.2606527 0.2606527 0.3886533 0.3886533 0.4376299 0.4376299 0.4488799 0.4488799 0.5030814 0.5030814 0.5164015 0.5164015 0.5589920 0.5589920 0.6495693 0.6495693 0.7668701 0.7668701 0.8076466 0.8076466 0.8270357 0.8270357 1.0395537 1.0395537 1.1650546 1.1650546 1.2488846 1.2488846 1.3696260 1.3696260 1.3929796 1.3929796 1.4697380 1.4697380 1.5532949 1.5532949 1.5894733 1.5894733 1.7153041 1.7153041 1.7580496 1.7580496 1.8323237 1.8323237 1.8403853 1.8403853 1.8849861 1.8849861 1.9297404 1.9297404 1.9665315 1.9665315 1.9896014 1.9896014 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22907 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141557 -6.5141557 -6.5141277 -6.5141277 -6.5119954 -6.5119954 -6.5116717 -6.5116717 -6.5045708 -6.5045708 -6.5045175 -6.5045175 -5.7618913 -5.7618913 -3.3042322 -3.3042322 -3.2771789 -3.2771789 -3.2564771 -3.2564771 -1.5134153 -1.5134153 -1.5100052 -1.5100052 -1.5064262 -1.5064262 -1.5062056 -1.5062056 -1.5035662 -1.5035662 -1.5028906 -1.5028906 -1.5021588 -1.5021588 -1.5015781 -1.5015781 -1.4989804 -1.4989804 -1.4969161 -1.4969161 -0.2087372 -0.2087372 -0.0077701 -0.0077701 0.2604346 0.2604346 0.3887349 0.3887349 0.4378313 0.4378313 0.4490077 0.4490077 0.5032075 0.5032075 0.5164471 0.5164471 0.5589953 0.5589953 0.6496904 0.6496904 0.7674133 0.7674133 0.8076392 0.8076392 0.8269273 0.8269273 1.0401056 1.0401056 1.1655848 1.1655848 1.2491194 1.2491194 1.3699282 1.3699282 1.3929738 1.3929738 1.4703396 1.4703396 1.5531073 1.5531073 1.5884254 1.5884254 1.7153558 1.7153558 1.7576246 1.7576246 1.8320780 1.8320780 1.8398088 1.8398088 1.8847627 1.8847627 1.9300422 1.9300422 1.9660312 1.9660312 1.9895338 1.9895338 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22852 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141555 -6.5141555 -6.5141274 -6.5141274 -6.5119954 -6.5119954 -6.5116717 -6.5116717 -6.5045708 -6.5045708 -6.5045175 -6.5045175 -5.7618915 -5.7618915 -3.3042301 -3.3042301 -3.2771791 -3.2771791 -3.2564773 -3.2564773 -1.5134250 -1.5134250 -1.5099999 -1.5099999 -1.5064329 -1.5064329 -1.5062096 -1.5062096 -1.5035617 -1.5035617 -1.5028862 -1.5028862 -1.5021616 -1.5021616 -1.5015812 -1.5015812 -1.4989811 -1.4989811 -1.4969167 -1.4969167 -0.2089942 -0.2089942 -0.0079522 -0.0079522 0.2602166 0.2602166 0.3888118 0.3888118 0.4380343 0.4380343 0.4491372 0.4491372 0.5033339 0.5033339 0.5164924 0.5164924 0.5589984 0.5589984 0.6498130 0.6498130 0.7679541 0.7679541 0.8076346 0.8076346 0.8268200 0.8268200 1.0406591 1.0406591 1.1661133 1.1661133 1.2493557 1.2493557 1.3702220 1.3702220 1.3929743 1.3929743 1.4709415 1.4709415 1.5529211 1.5529211 1.5873813 1.5873813 1.7154049 1.7154049 1.7571935 1.7571935 1.8318258 1.8318258 1.8392393 1.8392393 1.8845300 1.8845300 1.9303457 1.9303457 1.9655445 1.9655445 1.9894680 1.9894680 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.22797 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141553 -6.5141553 -6.5141271 -6.5141271 -6.5119954 -6.5119954 -6.5116717 -6.5116717 -6.5045709 -6.5045709 -6.5045176 -6.5045176 -5.7618916 -5.7618916 -3.3042280 -3.3042280 -3.2771793 -3.2771793 -3.2564775 -3.2564775 -1.5134346 -1.5134346 -1.5099947 -1.5099947 -1.5064406 -1.5064406 -1.5062128 -1.5062128 -1.5035572 -1.5035572 -1.5028817 -1.5028817 -1.5021643 -1.5021643 -1.5015843 -1.5015843 -1.4989817 -1.4989817 -1.4969173 -1.4969173 -0.2092507 -0.2092507 -0.0081340 -0.0081340 0.2599988 0.2599988 0.3888840 0.3888840 0.4382389 0.4382389 0.4492686 0.4492686 0.5034605 0.5034605 0.5165373 0.5165373 0.5590013 0.5590013 0.6499373 0.6499373 0.7684921 0.7684921 0.8076330 0.8076330 0.8267138 0.8267138 1.0412141 1.0412141 1.1666400 1.1666400 1.2495935 1.2495935 1.3705072 1.3705072 1.3929812 1.3929812 1.4715433 1.4715433 1.5527363 1.5527363 1.5863411 1.5863411 1.7154514 1.7154514 1.7567563 1.7567563 1.8315665 1.8315665 1.8386779 1.8386779 1.8842872 1.8842872 1.9306510 1.9306510 1.9650717 1.9650717 1.9894039 1.9894039 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22742 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141551 -6.5141551 -6.5141268 -6.5141268 -6.5119954 -6.5119954 -6.5116718 -6.5116718 -6.5045709 -6.5045709 -6.5045177 -6.5045177 -5.7618917 -5.7618917 -3.3042259 -3.3042259 -3.2771795 -3.2771795 -3.2564777 -3.2564777 -1.5134442 -1.5134442 -1.5099894 -1.5099894 -1.5064490 -1.5064490 -1.5062151 -1.5062151 -1.5035527 -1.5035527 -1.5028773 -1.5028773 -1.5021671 -1.5021671 -1.5015874 -1.5015874 -1.4989824 -1.4989824 -1.4969178 -1.4969178 -0.2095066 -0.2095066 -0.0083156 -0.0083156 0.2597813 0.2597813 0.3889516 0.3889516 0.4384449 0.4384449 0.4494018 0.4494018 0.5035873 0.5035873 0.5165819 0.5165819 0.5590038 0.5590038 0.6500632 0.6500632 0.7690271 0.7690271 0.8076346 0.8076346 0.8266089 0.8266089 1.0417707 1.0417707 1.1671648 1.1671648 1.2498330 1.2498330 1.3707834 1.3707834 1.3929945 1.3929945 1.4721453 1.4721453 1.5525530 1.5525530 1.5853048 1.5853048 1.7154952 1.7154952 1.7563130 1.7563130 1.8312993 1.8312993 1.8381257 1.8381257 1.8840341 1.8840341 1.9309581 1.9309581 1.9646132 1.9646132 1.9893412 1.9893412 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.22687 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141549 -6.5141549 -6.5141265 -6.5141265 -6.5119955 -6.5119955 -6.5116718 -6.5116718 -6.5045709 -6.5045709 -6.5045177 -6.5045177 -5.7618918 -5.7618918 -3.3042238 -3.3042238 -3.2771797 -3.2771797 -3.2564778 -3.2564778 -1.5134539 -1.5134539 -1.5099842 -1.5099842 -1.5064581 -1.5064581 -1.5062167 -1.5062167 -1.5035483 -1.5035483 -1.5028729 -1.5028729 -1.5021698 -1.5021698 -1.5015904 -1.5015904 -1.4989831 -1.4989831 -1.4969184 -1.4969184 -0.2097619 -0.2097619 -0.0084969 -0.0084969 0.2595640 0.2595640 0.3890146 0.3890146 0.4386521 0.4386521 0.4495370 0.4495370 0.5037144 0.5037144 0.5166262 0.5166262 0.5590061 0.5590061 0.6501907 0.6501907 0.7695591 0.7695591 0.8076394 0.8076394 0.8265052 0.8265052 1.0423288 1.0423288 1.1676878 1.1676878 1.2500741 1.2500741 1.3710506 1.3710506 1.3930145 1.3930145 1.4727472 1.4727472 1.5523712 1.5523712 1.5842725 1.5842725 1.7155363 1.7155363 1.7558637 1.7558637 1.8310233 1.8310233 1.8375839 1.8375839 1.8837701 1.8837701 1.9312668 1.9312668 1.9641693 1.9641693 1.9892797 1.9892797 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22632 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141547 -6.5141547 -6.5141263 -6.5141263 -6.5119955 -6.5119955 -6.5116718 -6.5116718 -6.5045709 -6.5045709 -6.5045178 -6.5045178 -5.7618919 -5.7618919 -3.3042217 -3.3042217 -3.2771799 -3.2771799 -3.2564780 -3.2564780 -1.5134635 -1.5134635 -1.5099789 -1.5099789 -1.5064680 -1.5064680 -1.5062176 -1.5062176 -1.5035438 -1.5035438 -1.5028685 -1.5028685 -1.5021726 -1.5021726 -1.5015934 -1.5015934 -1.4989837 -1.4989837 -1.4969190 -1.4969190 -0.2100167 -0.2100167 -0.0086780 -0.0086780 0.2593469 0.2593469 0.3890731 0.3890731 0.4388603 0.4388603 0.4496741 0.4496741 0.5038416 0.5038416 0.5166701 0.5166701 0.5590081 0.5590081 0.6503198 0.6503198 0.7700877 0.7700877 0.8076477 0.8076477 0.8264028 0.8264028 1.0428883 1.0428883 1.1682089 1.1682089 1.2503169 1.2503169 1.3713085 1.3713085 1.3930412 1.3930412 1.4733490 1.4733490 1.5521908 1.5521908 1.5832444 1.5832444 1.7155746 1.7155746 1.7554085 1.7554085 1.8307375 1.8307375 1.8370536 1.8370536 1.8834948 1.8834948 1.9315773 1.9315773 1.9637402 1.9637402 1.9892193 1.9892193 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22577 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141545 -6.5141545 -6.5141260 -6.5141260 -6.5119955 -6.5119955 -6.5116719 -6.5116719 -6.5045709 -6.5045709 -6.5045178 -6.5045178 -5.7618920 -5.7618920 -3.3042196 -3.3042196 -3.2771801 -3.2771801 -3.2564782 -3.2564782 -1.5134732 -1.5134732 -1.5099736 -1.5099736 -1.5064784 -1.5064784 -1.5062179 -1.5062179 -1.5035394 -1.5035394 -1.5028641 -1.5028641 -1.5021754 -1.5021754 -1.5015963 -1.5015963 -1.4989844 -1.4989844 -1.4969195 -1.4969195 -0.2102709 -0.2102709 -0.0088588 -0.0088588 0.2591301 0.2591301 0.3891273 0.3891273 0.4390694 0.4390694 0.4498134 0.4498134 0.5039691 0.5039691 0.5167138 0.5167138 0.5590099 0.5590099 0.6504507 0.6504507 0.7706128 0.7706128 0.8076597 0.8076597 0.8263019 0.8263019 1.0434494 1.0434494 1.1687280 1.1687280 1.2505616 1.2505616 1.3715570 1.3715570 1.3930747 1.3930747 1.4739507 1.4739507 1.5520120 1.5520120 1.5822204 1.5822204 1.7156101 1.7156101 1.7549473 1.7549473 1.8304409 1.8304409 1.8365361 1.8365361 1.8832077 1.8832077 1.9318895 1.9318895 1.9633263 1.9633263 1.9891597 1.9891597 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22522 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141543 -6.5141543 -6.5141257 -6.5141257 -6.5119955 -6.5119955 -6.5116719 -6.5116719 -6.5045710 -6.5045710 -6.5045179 -6.5045179 -5.7618922 -5.7618922 -3.3042176 -3.3042176 -3.2771803 -3.2771803 -3.2564783 -3.2564783 -1.5134828 -1.5134828 -1.5099684 -1.5099684 -1.5064894 -1.5064894 -1.5062176 -1.5062176 -1.5035349 -1.5035349 -1.5028597 -1.5028597 -1.5021782 -1.5021782 -1.5015992 -1.5015992 -1.4989851 -1.4989851 -1.4969201 -1.4969201 -0.2105245 -0.2105245 -0.0090394 -0.0090394 0.2589135 0.2589135 0.3891771 0.3891771 0.4392793 0.4392793 0.4499547 0.4499547 0.5040968 0.5040968 0.5167573 0.5167573 0.5590114 0.5590114 0.6505831 0.6505831 0.7711342 0.7711342 0.8076754 0.8076754 0.8262023 0.8262023 1.0440119 1.0440119 1.1692452 1.1692452 1.2508080 1.2508080 1.3717958 1.3717958 1.3931151 1.3931151 1.4745523 1.4745523 1.5518347 1.5518347 1.5812009 1.5812009 1.7156428 1.7156428 1.7544803 1.7544803 1.8301327 1.8301327 1.8360326 1.8360326 1.8829087 1.8829087 1.9322034 1.9322034 1.9629278 1.9629278 1.9891010 1.9891010 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) : 0.1 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 15 716 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22467 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141541 -6.5141541 -6.5141254 -6.5141254 -6.5119955 -6.5119955 -6.5116719 -6.5116719 -6.5045710 -6.5045710 -6.5045180 -6.5045180 -5.7618923 -5.7618923 -3.3042155 -3.3042155 -3.2771804 -3.2771804 -3.2564785 -3.2564785 -1.5134925 -1.5134925 -1.5099631 -1.5099631 -1.5065008 -1.5065008 -1.5062169 -1.5062169 -1.5035305 -1.5035305 -1.5028553 -1.5028553 -1.5021810 -1.5021810 -1.5016021 -1.5016021 -1.4989857 -1.4989857 -1.4969206 -1.4969206 -0.2107776 -0.2107776 -0.0092197 -0.0092197 0.2586971 0.2586971 0.3892226 0.3892226 0.4394897 0.4394897 0.4500983 0.4500983 0.5042246 0.5042246 0.5168005 0.5168005 0.5590126 0.5590126 0.6507173 0.6507173 0.7716515 0.7716515 0.8076950 0.8076950 0.8261043 0.8261043 1.0445759 1.0445759 1.1697604 1.1697604 1.2510564 1.2510564 1.3720248 1.3720248 1.3931624 1.3931624 1.4751536 1.4751536 1.5516590 1.5516590 1.5801857 1.5801857 1.7156727 1.7156727 1.7540074 1.7540074 1.8298117 1.8298117 1.8355443 1.8355443 1.8825972 1.8825972 1.9325191 1.9325191 1.9625449 1.9625449 1.9890428 1.9890428 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.22412 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141538 -6.5141538 -6.5141252 -6.5141252 -6.5119955 -6.5119955 -6.5116719 -6.5116719 -6.5045710 -6.5045710 -6.5045180 -6.5045180 -5.7618924 -5.7618924 -3.3042134 -3.3042134 -3.2771806 -3.2771806 -3.2564787 -3.2564787 -1.5135021 -1.5135021 -1.5099579 -1.5099579 -1.5065127 -1.5065127 -1.5062158 -1.5062158 -1.5035261 -1.5035261 -1.5028509 -1.5028509 -1.5021838 -1.5021838 -1.5016050 -1.5016050 -1.4989864 -1.4989864 -1.4969212 -1.4969212 -0.2110301 -0.2110301 -0.0093998 -0.0093998 0.2584810 0.2584810 0.3892640 0.3892640 0.4397006 0.4397006 0.4502442 0.4502442 0.5043527 0.5043527 0.5168434 0.5168434 0.5590135 0.5590135 0.6508532 0.6508532 0.7721646 0.7721646 0.8077188 0.8077188 0.8260078 0.8260078 1.0451413 1.0451413 1.1702735 1.1702735 1.2513066 1.2513066 1.3722440 1.3722440 1.3932166 1.3932166 1.4757547 1.4757547 1.5514849 1.5514849 1.5791751 1.5791751 1.7156995 1.7156995 1.7535288 1.7535288 1.8294771 1.8294771 1.8350723 1.8350723 1.8822731 1.8822731 1.9328364 1.9328364 1.9621777 1.9621777 1.9889851 1.9889851 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22357 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141536 -6.5141536 -6.5141249 -6.5141249 -6.5119955 -6.5119955 -6.5116720 -6.5116720 -6.5045710 -6.5045710 -6.5045181 -6.5045181 -5.7618925 -5.7618925 -3.3042113 -3.3042113 -3.2771808 -3.2771808 -3.2564789 -3.2564789 -1.5135118 -1.5135118 -1.5099526 -1.5099526 -1.5065249 -1.5065249 -1.5062142 -1.5062142 -1.5035217 -1.5035217 -1.5028466 -1.5028466 -1.5021866 -1.5021866 -1.5016078 -1.5016078 -1.4989870 -1.4989870 -1.4969218 -1.4969218 -0.2112820 -0.2112820 -0.0095796 -0.0095796 0.2582651 0.2582651 0.3893012 0.3893012 0.4399116 0.4399116 0.4503924 0.4503924 0.5044808 0.5044808 0.5168862 0.5168862 0.5590142 0.5590142 0.6509907 0.6509907 0.7726732 0.7726732 0.8077468 0.8077468 0.8259130 0.8259130 1.0457081 1.0457081 1.1707846 1.1707846 1.2515589 1.2515589 1.3724531 1.3724531 1.3932778 1.3932778 1.4763555 1.4763555 1.5513124 1.5513124 1.5781691 1.5781691 1.7157234 1.7157234 1.7530445 1.7530445 1.8291282 1.8291282 1.8346174 1.8346174 1.8819360 1.8819360 1.9331555 1.9331555 1.9618264 1.9618264 1.9889278 1.9889278 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22302 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141534 -6.5141534 -6.5141246 -6.5141246 -6.5119955 -6.5119955 -6.5116720 -6.5116720 -6.5045710 -6.5045710 -6.5045181 -6.5045181 -5.7618926 -5.7618926 -3.3042093 -3.3042093 -3.2771810 -3.2771810 -3.2564790 -3.2564790 -1.5135214 -1.5135214 -1.5099474 -1.5099474 -1.5065374 -1.5065374 -1.5062124 -1.5062124 -1.5035173 -1.5035173 -1.5028422 -1.5028422 -1.5021894 -1.5021894 -1.5016105 -1.5016105 -1.4989877 -1.4989877 -1.4969223 -1.4969223 -0.2115334 -0.2115334 -0.0097592 -0.0097592 0.2580495 0.2580495 0.3893345 0.3893345 0.4401228 0.4401228 0.4505431 0.4505431 0.5046092 0.5046092 0.5169287 0.5169287 0.5590147 0.5590147 0.6511300 0.6511300 0.7731770 0.7731770 0.8077794 0.8077794 0.8258199 0.8258199 1.0462763 1.0462763 1.1712935 1.1712935 1.2518132 1.2518132 1.3726522 1.3726522 1.3933458 1.3933458 1.4769559 1.4769559 1.5511416 1.5511416 1.5771678 1.5771678 1.7157442 1.7157442 1.7525546 1.7525546 1.8287646 1.8287646 1.8341804 1.8341804 1.8815857 1.8815857 1.9334762 1.9334762 1.9614910 1.9614910 1.9888708 1.9888708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22247 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141532 -6.5141532 -6.5141243 -6.5141243 -6.5119955 -6.5119955 -6.5116720 -6.5116720 -6.5045711 -6.5045711 -6.5045182 -6.5045182 -5.7618927 -5.7618927 -3.3042072 -3.3042072 -3.2771812 -3.2771812 -3.2564792 -3.2564792 -1.5135311 -1.5135311 -1.5099421 -1.5099421 -1.5065502 -1.5065502 -1.5062103 -1.5062103 -1.5035129 -1.5035129 -1.5028378 -1.5028378 -1.5021922 -1.5021922 -1.5016133 -1.5016133 -1.4989884 -1.4989884 -1.4969229 -1.4969229 -0.2117842 -0.2117842 -0.0099385 -0.0099385 0.2578341 0.2578341 0.3893637 0.3893637 0.4403338 0.4403338 0.4506962 0.4506962 0.5047376 0.5047376 0.5169711 0.5169711 0.5590148 0.5590148 0.6512710 0.6512710 0.7736759 0.7736759 0.8078165 0.8078165 0.8257287 0.8257287 1.0468458 1.0468458 1.1718003 1.1718003 1.2520697 1.2520697 1.3728411 1.3728411 1.3934208 1.3934208 1.4775558 1.4775558 1.5509725 1.5509725 1.5761714 1.5761714 1.7157619 1.7157619 1.7520593 1.7520593 1.8283859 1.8283859 1.8337616 1.8337616 1.8812220 1.8812220 1.9337986 1.9337986 1.9611717 1.9611717 1.9888139 1.9888139 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22192 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141530 -6.5141530 -6.5141240 -6.5141240 -6.5119956 -6.5119956 -6.5116721 -6.5116721 -6.5045711 -6.5045711 -6.5045183 -6.5045183 -5.7618929 -5.7618929 -3.3042051 -3.3042051 -3.2771814 -3.2771814 -3.2564794 -3.2564794 -1.5135407 -1.5135407 -1.5099369 -1.5099369 -1.5065632 -1.5065632 -1.5062079 -1.5062079 -1.5035085 -1.5035085 -1.5028335 -1.5028335 -1.5021950 -1.5021950 -1.5016160 -1.5016160 -1.4989890 -1.4989890 -1.4969234 -1.4969234 -0.2120344 -0.2120344 -0.0101175 -0.0101175 0.2576190 0.2576190 0.3893891 0.3893891 0.4405446 0.4405446 0.4508520 0.4508520 0.5048662 0.5048662 0.5170133 0.5170133 0.5590147 0.5590147 0.6514138 0.6514138 0.7741694 0.7741694 0.8078585 0.8078585 0.8256394 0.8256394 1.0474167 1.0474167 1.1723049 1.1723049 1.2523283 1.2523283 1.3730199 1.3730199 1.3935025 1.3935025 1.4781553 1.4781553 1.5508052 1.5508052 1.5751800 1.5751800 1.7157764 1.7157764 1.7515585 1.7515585 1.8279923 1.8279923 1.8333612 1.8333612 1.8808448 1.8808448 1.9341226 1.9341226 1.9608685 1.9608685 1.9887570 1.9887570 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22137 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141528 -6.5141528 -6.5141238 -6.5141238 -6.5119956 -6.5119956 -6.5116721 -6.5116721 -6.5045711 -6.5045711 -6.5045183 -6.5045183 -5.7618930 -5.7618930 -3.3042030 -3.3042030 -3.2771816 -3.2771816 -3.2564796 -3.2564796 -1.5135504 -1.5135504 -1.5099316 -1.5099316 -1.5065764 -1.5065764 -1.5062054 -1.5062054 -1.5035041 -1.5035041 -1.5028292 -1.5028292 -1.5021978 -1.5021978 -1.5016187 -1.5016187 -1.4989897 -1.4989897 -1.4969240 -1.4969240 -0.2122841 -0.2122841 -0.0102963 -0.0102963 0.2574042 0.2574042 0.3894107 0.3894107 0.4407550 0.4407550 0.4510103 0.4510103 0.5049949 0.5049949 0.5170553 0.5170553 0.5590143 0.5590143 0.6515584 0.6515584 0.7746574 0.7746574 0.8079054 0.8079054 0.8255522 0.8255522 1.0479890 1.0479890 1.1728073 1.1728073 1.2525891 1.2525891 1.3731885 1.3731885 1.3935909 1.3935909 1.4787542 1.4787542 1.5506396 1.5506396 1.5741937 1.5741937 1.7157876 1.7157876 1.7510524 1.7510524 1.8275842 1.8275842 1.8329788 1.8329788 1.8804538 1.8804538 1.9344483 1.9344483 1.9605815 1.9605815 1.9887000 1.9887000 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22081 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141526 -6.5141526 -6.5141235 -6.5141235 -6.5119956 -6.5119956 -6.5116721 -6.5116721 -6.5045711 -6.5045711 -6.5045184 -6.5045184 -5.7618931 -5.7618931 -3.3042010 -3.3042010 -3.2771818 -3.2771818 -3.2564797 -3.2564797 -1.5135601 -1.5135601 -1.5099264 -1.5099264 -1.5065898 -1.5065898 -1.5062026 -1.5062026 -1.5034998 -1.5034998 -1.5028248 -1.5028248 -1.5022006 -1.5022006 -1.5016213 -1.5016213 -1.4989903 -1.4989903 -1.4969245 -1.4969245 -0.2125332 -0.2125332 -0.0104748 -0.0104748 0.2571896 0.2571896 0.3894286 0.3894286 0.4409647 0.4409647 0.4511714 0.4511714 0.5051237 0.5051237 0.5170973 0.5170973 0.5590137 0.5590137 0.6517047 0.6517047 0.7751395 0.7751395 0.8079576 0.8079576 0.8254671 0.8254671 1.0485625 1.0485625 1.1733075 1.1733075 1.2528521 1.2528521 1.3733469 1.3733469 1.3936858 1.3936858 1.4793525 1.4793525 1.5504757 1.5504757 1.5732125 1.5732125 1.7157955 1.7157955 1.7505412 1.7505412 1.8271622 1.8271622 1.8326138 1.8326138 1.8800491 1.8800491 1.9347755 1.9347755 1.9603105 1.9603105 1.9886429 1.9886429 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.22026 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141524 -6.5141524 -6.5141232 -6.5141232 -6.5119956 -6.5119956 -6.5116722 -6.5116722 -6.5045711 -6.5045711 -6.5045184 -6.5045184 -5.7618932 -5.7618932 -3.3041989 -3.3041989 -3.2771820 -3.2771820 -3.2564799 -3.2564799 -1.5135697 -1.5135697 -1.5099211 -1.5099211 -1.5066033 -1.5066033 -1.5061997 -1.5061997 -1.5034954 -1.5034954 -1.5028205 -1.5028205 -1.5022034 -1.5022034 -1.5016239 -1.5016239 -1.4989910 -1.4989910 -1.4969251 -1.4969251 -0.2127817 -0.2127817 -0.0106531 -0.0106531 0.2569754 0.2569754 0.3894428 0.3894428 0.4411738 0.4411738 0.4513353 0.4513353 0.5052525 0.5052525 0.5171391 0.5171391 0.5590128 0.5590128 0.6518528 0.6518528 0.7756156 0.7756156 0.8080150 0.8080150 0.8253843 0.8253843 1.0491373 1.0491373 1.1738053 1.1738053 1.2531175 1.2531175 1.3734952 1.3734952 1.3937871 1.3937871 1.4799502 1.4799502 1.5503138 1.5503138 1.5722368 1.5722368 1.7157999 1.7157999 1.7500249 1.7500249 1.8267274 1.8267274 1.8322656 1.8322656 1.8796304 1.8796304 1.9351044 1.9351044 1.9600556 1.9600556 1.9885855 1.9885855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.21971 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141520 -6.5141520 -6.5141221 -6.5141221 -6.5119903 -6.5119903 -6.5116679 -6.5116679 -6.5045670 -6.5045670 -6.5045167 -6.5045167 -5.7618932 -5.7618932 -3.3041968 -3.3041968 -3.2771811 -3.2771811 -3.2564800 -3.2564800 -1.5135688 -1.5135688 -1.5099002 -1.5099002 -1.5065978 -1.5065978 -1.5061650 -1.5061650 -1.5034525 -1.5034525 -1.5027998 -1.5027998 -1.5021512 -1.5021512 -1.5016232 -1.5016232 -1.4988920 -1.4988920 -1.4969218 -1.4969218 -0.2130296 -0.2130296 -0.0108296 -0.0108296 0.2567614 0.2567614 0.3894549 0.3894549 0.4413832 0.4413832 0.4515068 0.4515068 0.5053816 0.5053816 0.5171817 0.5171817 0.5590162 0.5590162 0.6520029 0.6520029 0.7760865 0.7760865 0.8080784 0.8080784 0.8253043 0.8253043 1.0497166 1.0497166 1.1743041 1.1743041 1.2533901 1.2533901 1.3736384 1.3736384 1.3939253 1.3939253 1.4805774 1.4805774 1.5501585 1.5501585 1.5713157 1.5713157 1.7158035 1.7158035 1.7495103 1.7495103 1.8263060 1.8263060 1.8319679 1.8319679 1.8792875 1.8792875 1.9354520 1.9354520 1.9598940 1.9598940 1.9885296 1.9885296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21916 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141518 -6.5141518 -6.5141218 -6.5141218 -6.5119903 -6.5119903 -6.5116679 -6.5116679 -6.5045670 -6.5045670 -6.5045168 -6.5045168 -5.7618934 -5.7618934 -3.3041947 -3.3041947 -3.2771813 -3.2771813 -3.2564802 -3.2564802 -1.5135785 -1.5135785 -1.5098949 -1.5098949 -1.5066115 -1.5066115 -1.5061618 -1.5061618 -1.5034480 -1.5034480 -1.5027954 -1.5027954 -1.5021545 -1.5021545 -1.5016256 -1.5016256 -1.4988927 -1.4988927 -1.4969223 -1.4969223 -0.2132770 -0.2132770 -0.0110073 -0.0110073 0.2565477 0.2565477 0.3894620 0.3894620 0.4415904 0.4415904 0.4516764 0.4516764 0.5055105 0.5055105 0.5172234 0.5172234 0.5590148 0.5590148 0.6521546 0.6521546 0.7765494 0.7765494 0.8081470 0.8081470 0.8252265 0.8252265 1.0502939 1.0502939 1.1747973 1.1747973 1.2536602 1.2536602 1.3737670 1.3737670 1.3940383 1.3940383 1.4811735 1.4811735 1.5500004 1.5500004 1.5703509 1.5703509 1.7158008 1.7158008 1.7489842 1.7489842 1.8258475 1.8258475 1.8316510 1.8316510 1.8788395 1.8788395 1.9357840 1.9357840 1.9596729 1.9596729 1.9884715 1.9884715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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 = 0.2 K= 0.00000 0.50000 0.21861 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141516 -6.5141516 -6.5141215 -6.5141215 -6.5119904 -6.5119904 -6.5116680 -6.5116680 -6.5045670 -6.5045670 -6.5045168 -6.5045168 -5.7618935 -5.7618935 -3.3041926 -3.3041926 -3.2771815 -3.2771815 -3.2564803 -3.2564803 -1.5135882 -1.5135882 -1.5098897 -1.5098897 -1.5066253 -1.5066253 -1.5061586 -1.5061586 -1.5034435 -1.5034435 -1.5027911 -1.5027911 -1.5021577 -1.5021577 -1.5016280 -1.5016280 -1.4988935 -1.4988935 -1.4969229 -1.4969229 -0.2135238 -0.2135238 -0.0111847 -0.0111847 0.2563343 0.2563343 0.3894658 0.3894658 0.4417963 0.4417963 0.4518489 0.4518489 0.5056395 0.5056395 0.5172651 0.5172651 0.5590131 0.5590131 0.6523081 0.6523081 0.7770052 0.7770052 0.8082213 0.8082213 0.8251514 0.8251514 1.0508725 1.0508725 1.1752881 1.1752881 1.2539329 1.2539329 1.3738858 1.3738858 1.3941569 1.3941569 1.4817687 1.4817687 1.5498442 1.5498442 1.5693917 1.5693917 1.7157943 1.7157943 1.7484534 1.7484534 1.8253800 1.8253800 1.8313472 1.8313472 1.8783775 1.8783775 1.9361175 1.9361175 1.9594676 1.9594676 1.9884129 1.9884129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21806 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141514 -6.5141514 -6.5141212 -6.5141212 -6.5119904 -6.5119904 -6.5116680 -6.5116680 -6.5045670 -6.5045670 -6.5045169 -6.5045169 -5.7618936 -5.7618936 -3.3041906 -3.3041906 -3.2771817 -3.2771817 -3.2564805 -3.2564805 -1.5135979 -1.5135979 -1.5098844 -1.5098844 -1.5066393 -1.5066393 -1.5061552 -1.5061552 -1.5034391 -1.5034391 -1.5027867 -1.5027867 -1.5021610 -1.5021610 -1.5016304 -1.5016304 -1.4988942 -1.4988942 -1.4969234 -1.4969234 -0.2137701 -0.2137701 -0.0113619 -0.0113619 0.2561211 0.2561211 0.3894661 0.3894661 0.4420009 0.4420009 0.4520244 0.4520244 0.5057684 0.5057684 0.5173068 0.5173068 0.5590111 0.5590111 0.6524635 0.6524635 0.7774537 0.7774537 0.8083015 0.8083015 0.8250792 0.8250792 1.0514523 1.0514523 1.1757765 1.1757765 1.2542080 1.2542080 1.3739949 1.3739949 1.3942810 1.3942810 1.4823629 1.4823629 1.5496899 1.5496899 1.5684385 1.5684385 1.7157839 1.7157839 1.7479181 1.7479181 1.8249049 1.8249049 1.8310552 1.8310552 1.8779016 1.8779016 1.9364525 1.9364525 1.9592779 1.9592779 1.9883537 1.9883537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.21751 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141512 -6.5141512 -6.5141209 -6.5141209 -6.5119904 -6.5119904 -6.5116680 -6.5116680 -6.5045671 -6.5045671 -6.5045169 -6.5045169 -5.7618937 -5.7618937 -3.3041885 -3.3041885 -3.2771819 -3.2771819 -3.2564807 -3.2564807 -1.5136076 -1.5136076 -1.5098791 -1.5098791 -1.5066533 -1.5066533 -1.5061518 -1.5061518 -1.5034347 -1.5034347 -1.5027824 -1.5027824 -1.5021642 -1.5021642 -1.5016327 -1.5016327 -1.4988950 -1.4988950 -1.4969240 -1.4969240 -0.2140157 -0.2140157 -0.0115388 -0.0115388 0.2559083 0.2559083 0.3894632 0.3894632 0.4422040 0.4422040 0.4522030 0.4522030 0.5058973 0.5058973 0.5173485 0.5173485 0.5590089 0.5590089 0.6526207 0.6526207 0.7778945 0.7778945 0.8083877 0.8083877 0.8250102 0.8250102 1.0520333 1.0520333 1.1762624 1.1762624 1.2544858 1.2544858 1.3740945 1.3740945 1.3944103 1.3944103 1.4829562 1.4829562 1.5495377 1.5495377 1.5674912 1.5674912 1.7157695 1.7157695 1.7473786 1.7473786 1.8244233 1.8244233 1.8307740 1.8307740 1.8774119 1.8774119 1.9367890 1.9367890 1.9591037 1.9591037 1.9882938 1.9882938 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21696 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141510 -6.5141207 -6.5141207 -6.5119904 -6.5119904 -6.5116681 -6.5116681 -6.5045671 -6.5045671 -6.5045170 -6.5045170 -5.7618938 -5.7618938 -3.3041864 -3.3041864 -3.2771821 -3.2771821 -3.2564808 -3.2564808 -1.5136173 -1.5136173 -1.5098738 -1.5098738 -1.5066674 -1.5066674 -1.5061482 -1.5061482 -1.5034303 -1.5034303 -1.5027781 -1.5027781 -1.5021675 -1.5021675 -1.5016350 -1.5016350 -1.4988957 -1.4988957 -1.4969245 -1.4969245 -0.2142608 -0.2142608 -0.0117154 -0.0117154 0.2556957 0.2556957 0.3894571 0.3894571 0.4424056 0.4424056 0.4523846 0.4523846 0.5060262 0.5060262 0.5173902 0.5173902 0.5590064 0.5590064 0.6527797 0.6527797 0.7783275 0.7783275 0.8084801 0.8084801 0.8249444 0.8249444 1.0526155 1.0526155 1.1767459 1.1767459 1.2547661 1.2547661 1.3741848 1.3741848 1.3945443 1.3945443 1.4835484 1.4835484 1.5493875 1.5493875 1.5665501 1.5665501 1.7157510 1.7157510 1.7468350 1.7468350 1.8239365 1.8239365 1.8305023 1.8305023 1.8769084 1.8769084 1.9371268 1.9371268 1.9589448 1.9589448 1.9882332 1.9882332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21641 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141508 -6.5141508 -6.5141204 -6.5141204 -6.5119904 -6.5119904 -6.5116681 -6.5116681 -6.5045671 -6.5045671 -6.5045171 -6.5045171 -5.7618939 -5.7618939 -3.3041844 -3.3041844 -3.2771823 -3.2771823 -3.2564810 -3.2564810 -1.5136270 -1.5136270 -1.5098686 -1.5098686 -1.5066815 -1.5066815 -1.5061446 -1.5061446 -1.5034259 -1.5034259 -1.5027738 -1.5027738 -1.5021708 -1.5021708 -1.5016372 -1.5016372 -1.4988965 -1.4988965 -1.4969251 -1.4969251 -0.2145053 -0.2145053 -0.0118917 -0.0118917 0.2554834 0.2554834 0.3894478 0.3894478 0.4426054 0.4426054 0.4525694 0.4525694 0.5061550 0.5061550 0.5174321 0.5174321 0.5590037 0.5590037 0.6529407 0.6529407 0.7787522 0.7787522 0.8085787 0.8085787 0.8248821 0.8248821 1.0531988 1.0531988 1.1772268 1.1772268 1.2550492 1.2550492 1.3742659 1.3742659 1.3946829 1.3946829 1.4841394 1.4841394 1.5492394 1.5492394 1.5656153 1.5656153 1.7157282 1.7157282 1.7462875 1.7462875 1.8234456 1.8234456 1.8302392 1.8302392 1.8763912 1.8763912 1.9374659 1.9374659 1.9588010 1.9588010 1.9881717 1.9881717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21586 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141506 -6.5141506 -6.5141201 -6.5141201 -6.5119904 -6.5119904 -6.5116681 -6.5116681 -6.5045671 -6.5045671 -6.5045171 -6.5045171 -5.7618941 -5.7618941 -3.3041823 -3.3041823 -3.2771825 -3.2771825 -3.2564812 -3.2564812 -1.5136367 -1.5136367 -1.5098633 -1.5098633 -1.5066958 -1.5066958 -1.5061409 -1.5061409 -1.5034215 -1.5034215 -1.5027695 -1.5027695 -1.5021740 -1.5021740 -1.5016394 -1.5016394 -1.4988972 -1.4988972 -1.4969256 -1.4969256 -0.2147493 -0.2147493 -0.0120677 -0.0120677 0.2552715 0.2552715 0.3894355 0.3894355 0.4428034 0.4428034 0.4527573 0.4527573 0.5062837 0.5062837 0.5174740 0.5174740 0.5590007 0.5590007 0.6531035 0.6531035 0.7791683 0.7791683 0.8086835 0.8086835 0.8248236 0.8248236 1.0537833 1.0537833 1.1777052 1.1777052 1.2553349 1.2553349 1.3743381 1.3743381 1.3948256 1.3948256 1.4847291 1.4847291 1.5490934 1.5490934 1.5646869 1.5646869 1.7157009 1.7157009 1.7457363 1.7457363 1.8229515 1.8229515 1.8299837 1.8299837 1.8758605 1.8758605 1.9378064 1.9378064 1.9586721 1.9586721 1.9881093 1.9881093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21531 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141504 -6.5141504 -6.5141198 -6.5141198 -6.5119905 -6.5119905 -6.5116682 -6.5116682 -6.5045671 -6.5045671 -6.5045172 -6.5045172 -5.7618942 -5.7618942 -3.3041803 -3.3041803 -3.2771827 -3.2771827 -3.2564813 -3.2564813 -1.5136464 -1.5136464 -1.5098581 -1.5098581 -1.5067100 -1.5067100 -1.5061372 -1.5061372 -1.5034171 -1.5034171 -1.5027652 -1.5027652 -1.5021773 -1.5021773 -1.5016416 -1.5016416 -1.4988980 -1.4988980 -1.4969262 -1.4969262 -0.2149927 -0.2149927 -0.0122434 -0.0122434 0.2550598 0.2550598 0.3894202 0.3894202 0.4429994 0.4429994 0.4529484 0.4529484 0.5064122 0.5064122 0.5175160 0.5175160 0.5589974 0.5589974 0.6532683 0.6532683 0.7795757 0.7795757 0.8087946 0.8087946 0.8247691 0.8247691 1.0543688 1.0543688 1.1781811 1.1781811 1.2556235 1.2556235 1.3744017 1.3744017 1.3949721 1.3949721 1.4853175 1.4853175 1.5489495 1.5489495 1.5637652 1.5637652 1.7156691 1.7156691 1.7451817 1.7451817 1.8224553 1.8224553 1.8297349 1.8297349 1.8753164 1.8753164 1.9381480 1.9381480 1.9585578 1.9585578 1.9880459 1.9880459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21476 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141501 -6.5141501 -6.5141195 -6.5141195 -6.5119905 -6.5119905 -6.5116682 -6.5116682 -6.5045672 -6.5045672 -6.5045173 -6.5045173 -5.7618943 -5.7618943 -3.3041782 -3.3041782 -3.2771829 -3.2771829 -3.2564815 -3.2564815 -1.5136561 -1.5136561 -1.5098528 -1.5098528 -1.5067243 -1.5067243 -1.5061333 -1.5061333 -1.5034127 -1.5034127 -1.5027610 -1.5027610 -1.5021805 -1.5021805 -1.5016437 -1.5016437 -1.4988987 -1.4988987 -1.4969267 -1.4969267 -0.2152355 -0.2152355 -0.0124189 -0.0124189 0.2548485 0.2548485 0.3894020 0.3894020 0.4431934 0.4431934 0.4531427 0.4531427 0.5065406 0.5065406 0.5175582 0.5175582 0.5589939 0.5589939 0.6534350 0.6534350 0.7799740 0.7799740 0.8089120 0.8089120 0.8247189 0.8247189 1.0549555 1.0549555 1.1786543 1.1786543 1.2559148 1.2559148 1.3744567 1.3744567 1.3951220 1.3951220 1.4859046 1.4859046 1.5488078 1.5488078 1.5628503 1.5628503 1.7156324 1.7156324 1.7446239 1.7446239 1.8219575 1.8219575 1.8294922 1.8294922 1.8747592 1.8747592 1.9384908 1.9384908 1.9584579 1.9584579 1.9879815 1.9879815 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21421 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141499 -6.5141499 -6.5141192 -6.5141192 -6.5119905 -6.5119905 -6.5116682 -6.5116682 -6.5045672 -6.5045672 -6.5045173 -6.5045173 -5.7618944 -5.7618944 -3.3041762 -3.3041762 -3.2771831 -3.2771831 -3.2564817 -3.2564817 -1.5136658 -1.5136658 -1.5098475 -1.5098475 -1.5067387 -1.5067387 -1.5061295 -1.5061295 -1.5034084 -1.5034084 -1.5027567 -1.5027567 -1.5021837 -1.5021837 -1.5016459 -1.5016459 -1.4988995 -1.4988995 -1.4969273 -1.4969273 -0.2154777 -0.2154777 -0.0125941 -0.0125941 0.2546375 0.2546375 0.3893809 0.3893809 0.4433853 0.4433853 0.4533401 0.4533401 0.5066689 0.5066689 0.5176006 0.5176006 0.5589902 0.5589902 0.6536035 0.6536035 0.7803629 0.7803629 0.8090357 0.8090357 0.8246733 0.8246733 1.0555432 1.0555432 1.1791248 1.1791248 1.2562090 1.2562090 1.3745035 1.3745035 1.3952749 1.3952749 1.4864901 1.4864901 1.5486682 1.5486682 1.5619424 1.5619424 1.7155907 1.7155907 1.7440633 1.7440633 1.8214590 1.8214590 1.8292549 1.8292549 1.8741890 1.8741890 1.9388347 1.9388347 1.9583721 1.9583721 1.9879159 1.9879159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21366 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141497 -6.5141497 -6.5141190 -6.5141190 -6.5119905 -6.5119905 -6.5116683 -6.5116683 -6.5045672 -6.5045672 -6.5045174 -6.5045174 -5.7618945 -5.7618945 -3.3041741 -3.3041741 -3.2771833 -3.2771833 -3.2564819 -3.2564819 -1.5136755 -1.5136755 -1.5098423 -1.5098423 -1.5067531 -1.5067531 -1.5061256 -1.5061256 -1.5034040 -1.5034040 -1.5027525 -1.5027525 -1.5021870 -1.5021870 -1.5016479 -1.5016479 -1.4989002 -1.4989002 -1.4969278 -1.4969278 -0.2157193 -0.2157193 -0.0127689 -0.0127689 0.2544267 0.2544267 0.3893570 0.3893570 0.4435750 0.4435750 0.4535408 0.4535408 0.5067969 0.5067969 0.5176432 0.5176432 0.5589861 0.5589861 0.6537741 0.6537741 0.7807422 0.7807422 0.8091655 0.8091655 0.8246327 0.8246327 1.0561320 1.0561320 1.1795928 1.1795928 1.2565062 1.2565062 1.3745424 1.3745424 1.3954304 1.3954304 1.4870740 1.4870740 1.5485308 1.5485308 1.5610417 1.5610417 1.7155438 1.7155438 1.7435000 1.7435000 1.8209602 1.8209602 1.8290223 1.8290223 1.8736060 1.8736060 1.9391797 1.9391797 1.9583002 1.9583002 1.9878491 1.9878491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21311 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141495 -6.5141495 -6.5141187 -6.5141187 -6.5119905 -6.5119905 -6.5116683 -6.5116683 -6.5045672 -6.5045672 -6.5045174 -6.5045174 -5.7618946 -5.7618946 -3.3041721 -3.3041721 -3.2771835 -3.2771835 -3.2564820 -3.2564820 -1.5136852 -1.5136852 -1.5098370 -1.5098370 -1.5067675 -1.5067675 -1.5061216 -1.5061216 -1.5033997 -1.5033997 -1.5027483 -1.5027483 -1.5021902 -1.5021902 -1.5016500 -1.5016500 -1.4989010 -1.4989010 -1.4969284 -1.4969284 -0.2159604 -0.2159604 -0.0129435 -0.0129435 0.2542164 0.2542164 0.3893305 0.3893305 0.4437624 0.4437624 0.4537446 0.4537446 0.5069247 0.5069247 0.5176860 0.5176860 0.5589819 0.5589819 0.6539466 0.6539466 0.7811116 0.7811116 0.8093013 0.8093013 0.8245973 0.8245973 1.0567218 1.0567218 1.1800580 1.1800580 1.2568063 1.2568063 1.3745735 1.3745735 1.3955882 1.3955882 1.4876562 1.4876562 1.5483957 1.5483957 1.5601484 1.5601484 1.7154915 1.7154915 1.7429344 1.7429344 1.8204619 1.8204619 1.8287941 1.8287941 1.8730105 1.8730105 1.9395256 1.9395256 1.9582417 1.9582417 1.9877811 1.9877811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21256 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141493 -6.5141493 -6.5141184 -6.5141184 -6.5119905 -6.5119905 -6.5116683 -6.5116683 -6.5045673 -6.5045673 -6.5045175 -6.5045175 -5.7618947 -5.7618947 -3.3041700 -3.3041700 -3.2771837 -3.2771837 -3.2564822 -3.2564822 -1.5136949 -1.5136949 -1.5098318 -1.5098318 -1.5067819 -1.5067819 -1.5061176 -1.5061176 -1.5033954 -1.5033954 -1.5027441 -1.5027441 -1.5021934 -1.5021934 -1.5016520 -1.5016520 -1.4989017 -1.4989017 -1.4969289 -1.4969289 -0.2162009 -0.2162009 -0.0131178 -0.0131178 0.2540063 0.2540063 0.3893012 0.3893012 0.4439474 0.4439474 0.4539516 0.4539516 0.5070522 0.5070522 0.5177291 0.5177291 0.5589773 0.5589773 0.6541210 0.6541210 0.7814710 0.7814710 0.8094431 0.8094431 0.8245676 0.8245676 1.0573126 1.0573126 1.1805205 1.1805205 1.2571094 1.2571094 1.3745972 1.3745972 1.3957477 1.3957477 1.4882367 1.4882367 1.5482627 1.5482627 1.5592626 1.5592626 1.7154334 1.7154334 1.7423668 1.7423668 1.8199643 1.8199643 1.8285697 1.8285697 1.8724027 1.8724027 1.9398723 1.9398723 1.9581966 1.9581966 1.9877118 1.9877118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21200 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141491 -6.5141491 -6.5141181 -6.5141181 -6.5119905 -6.5119905 -6.5116684 -6.5116684 -6.5045673 -6.5045673 -6.5045176 -6.5045176 -5.7618949 -5.7618949 -3.3041680 -3.3041680 -3.2771839 -3.2771839 -3.2564824 -3.2564824 -1.5137046 -1.5137046 -1.5098265 -1.5098265 -1.5067964 -1.5067964 -1.5061135 -1.5061135 -1.5033910 -1.5033910 -1.5027399 -1.5027399 -1.5021966 -1.5021966 -1.5016540 -1.5016540 -1.4989024 -1.4989024 -1.4969295 -1.4969295 -0.2164408 -0.2164408 -0.0132918 -0.0132918 0.2537965 0.2537965 0.3892694 0.3892694 0.4441301 0.4441301 0.4541618 0.4541618 0.5071795 0.5071795 0.5177725 0.5177725 0.5589725 0.5589725 0.6542974 0.6542974 0.7818201 0.7818201 0.8095905 0.8095905 0.8245441 0.8245441 1.0579044 1.0579044 1.1809803 1.1809803 1.2574155 1.2574155 1.3746137 1.3746137 1.3959086 1.3959086 1.4888152 1.4888152 1.5481320 1.5481320 1.5583848 1.5583848 1.7153694 1.7153694 1.7417976 1.7417976 1.8194680 1.8194680 1.8283487 1.8283487 1.8717829 1.8717829 1.9402198 1.9402198 1.9581643 1.9581643 1.9876410 1.9876410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21145 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141489 -6.5141489 -6.5141178 -6.5141178 -6.5119906 -6.5119906 -6.5116684 -6.5116684 -6.5045673 -6.5045673 -6.5045176 -6.5045176 -5.7618950 -5.7618950 -3.3041659 -3.3041659 -3.2771841 -3.2771841 -3.2564825 -3.2564825 -1.5137142 -1.5137142 -1.5098213 -1.5098213 -1.5068109 -1.5068109 -1.5061095 -1.5061095 -1.5033868 -1.5033868 -1.5027358 -1.5027358 -1.5021998 -1.5021998 -1.5016560 -1.5016560 -1.4989032 -1.4989032 -1.4969300 -1.4969300 -0.2166801 -0.2166801 -0.0134655 -0.0134655 0.2535871 0.2535871 0.3892350 0.3892350 0.4443102 0.4443102 0.4543751 0.4543751 0.5073064 0.5073064 0.5178162 0.5178162 0.5589675 0.5589675 0.6544758 0.6544758 0.7821588 0.7821588 0.8097433 0.8097433 0.8245270 0.8245270 1.0584971 1.0584971 1.1814373 1.1814373 1.2577248 1.2577248 1.3746233 1.3746233 1.3960705 1.3960705 1.4893918 1.4893918 1.5480033 1.5480033 1.5575151 1.5575151 1.7152991 1.7152991 1.7412272 1.7412272 1.8189731 1.8189731 1.8281309 1.8281309 1.8711513 1.8711513 1.9405680 1.9405680 1.9581447 1.9581447 1.9875688 1.9875688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21090 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141487 -6.5141487 -6.5141176 -6.5141176 -6.5119906 -6.5119906 -6.5116684 -6.5116684 -6.5045673 -6.5045673 -6.5045177 -6.5045177 -5.7618951 -5.7618951 -3.3041639 -3.3041639 -3.2771842 -3.2771842 -3.2564827 -3.2564827 -1.5137239 -1.5137239 -1.5098161 -1.5098161 -1.5068254 -1.5068254 -1.5061054 -1.5061054 -1.5033825 -1.5033825 -1.5027316 -1.5027316 -1.5022030 -1.5022030 -1.5016579 -1.5016579 -1.4989039 -1.4989039 -1.4969305 -1.4969305 -0.2169189 -0.2169189 -0.0136389 -0.0136389 0.2533780 0.2533780 0.3891982 0.3891982 0.4444879 0.4444879 0.4545914 0.4545914 0.5074329 0.5074329 0.5178604 0.5178604 0.5589622 0.5589622 0.6546562 0.6546562 0.7824868 0.7824868 0.8099012 0.8099012 0.8245171 0.8245171 1.0590909 1.0590909 1.1818915 1.1818915 1.2580372 1.2580372 1.3746262 1.3746262 1.3962330 1.3962330 1.4899662 1.4899662 1.5478767 1.5478767 1.5566539 1.5566539 1.7152222 1.7152222 1.7406558 1.7406558 1.8184802 1.8184802 1.8279159 1.8279159 1.8705082 1.8705082 1.9409168 1.9409168 1.9581373 1.9581373 1.9874952 1.9874952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.21035 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141485 -6.5141485 -6.5141173 -6.5141173 -6.5119906 -6.5119906 -6.5116685 -6.5116685 -6.5045673 -6.5045673 -6.5045177 -6.5045177 -5.7618952 -5.7618952 -3.3041618 -3.3041618 -3.2771844 -3.2771844 -3.2564829 -3.2564829 -1.5137336 -1.5137336 -1.5098108 -1.5098108 -1.5068399 -1.5068399 -1.5061012 -1.5061012 -1.5033782 -1.5033782 -1.5027275 -1.5027275 -1.5022062 -1.5022062 -1.5016598 -1.5016598 -1.4989047 -1.4989047 -1.4969311 -1.4969311 -0.2171571 -0.2171571 -0.0138120 -0.0138120 0.2531693 0.2531693 0.3891590 0.3891590 0.4446631 0.4446631 0.4548108 0.4548108 0.5075590 0.5075590 0.5179049 0.5179049 0.5589566 0.5589566 0.6548387 0.6548387 0.7828041 0.7828041 0.8100638 0.8100638 0.8245146 0.8245146 1.0596855 1.0596855 1.1823430 1.1823430 1.2583527 1.2583527 1.3746226 1.3746226 1.3963956 1.3963956 1.4905384 1.4905384 1.5477521 1.5477521 1.5558016 1.5558016 1.7151385 1.7151385 1.7400841 1.7400841 1.8179892 1.8179892 1.8277034 1.8277034 1.8698539 1.8698539 1.9412661 1.9412661 1.9581419 1.9581419 1.9874199 1.9874199 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20980 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141483 -6.5141483 -6.5141170 -6.5141170 -6.5119906 -6.5119906 -6.5116685 -6.5116685 -6.5045674 -6.5045674 -6.5045178 -6.5045178 -5.7618953 -5.7618953 -3.3041598 -3.3041598 -3.2771846 -3.2771846 -3.2564830 -3.2564830 -1.5137433 -1.5137433 -1.5098056 -1.5098056 -1.5068544 -1.5068544 -1.5060971 -1.5060971 -1.5033740 -1.5033740 -1.5027234 -1.5027234 -1.5022094 -1.5022094 -1.5016617 -1.5016617 -1.4989054 -1.4989054 -1.4969316 -1.4969316 -0.2173947 -0.2173947 -0.0139848 -0.0139848 0.2529609 0.2529609 0.3891174 0.3891174 0.4448357 0.4448357 0.4550332 0.4550332 0.5076847 0.5076847 0.5179499 0.5179499 0.5589508 0.5589508 0.6550231 0.6550231 0.7831105 0.7831105 0.8102307 0.8102307 0.8245203 0.8245203 1.0602810 1.0602810 1.1827916 1.1827916 1.2586714 1.2586714 1.3746129 1.3746129 1.3965579 1.3965579 1.4911083 1.4911083 1.5476292 1.5476292 1.5549585 1.5549585 1.7150474 1.7150474 1.7395123 1.7395123 1.8175006 1.8175006 1.8274933 1.8274933 1.8691887 1.8691887 1.9416157 1.9416157 1.9581581 1.9581581 1.9873430 1.9873430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.20925 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141481 -6.5141481 -6.5141167 -6.5141167 -6.5119906 -6.5119906 -6.5116685 -6.5116685 -6.5045674 -6.5045674 -6.5045179 -6.5045179 -5.7618954 -5.7618954 -3.3041578 -3.3041578 -3.2771848 -3.2771848 -3.2564832 -3.2564832 -1.5137530 -1.5137530 -1.5098003 -1.5098003 -1.5068690 -1.5068690 -1.5060929 -1.5060929 -1.5033697 -1.5033697 -1.5027193 -1.5027193 -1.5022125 -1.5022125 -1.5016635 -1.5016635 -1.4989061 -1.4989061 -1.4969322 -1.4969322 -0.2176317 -0.2176317 -0.0141573 -0.0141573 0.2527528 0.2527528 0.3890736 0.3890736 0.4450058 0.4450058 0.4552585 0.4552585 0.5078100 0.5078100 0.5179953 0.5179953 0.5589448 0.5589448 0.6552096 0.6552096 0.7834060 0.7834060 0.8104013 0.8104013 0.8245347 0.8245347 1.0608774 1.0608774 1.1832373 1.1832373 1.2589934 1.2589934 1.3745973 1.3745973 1.3967195 1.3967195 1.4916757 1.4916757 1.5475077 1.5475077 1.5541253 1.5541253 1.7149487 1.7149487 1.7389410 1.7389410 1.8170144 1.8170144 1.8272853 1.8272853 1.8685129 1.8685129 1.9419656 1.9419656 1.9581856 1.9581856 1.9872645 1.9872645 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 98 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 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.20870 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141479 -6.5141479 -6.5141164 -6.5141164 -6.5119906 -6.5119906 -6.5116686 -6.5116686 -6.5045674 -6.5045674 -6.5045179 -6.5045179 -5.7618956 -5.7618956 -3.3041557 -3.3041557 -3.2771850 -3.2771850 -3.2564834 -3.2564834 -1.5137627 -1.5137627 -1.5097951 -1.5097951 -1.5068835 -1.5068835 -1.5060887 -1.5060887 -1.5033655 -1.5033655 -1.5027152 -1.5027152 -1.5022157 -1.5022157 -1.5016653 -1.5016653 -1.4989069 -1.4989069 -1.4969327 -1.4969327 -0.2178681 -0.2178681 -0.0143295 -0.0143295 0.2525451 0.2525451 0.3890275 0.3890275 0.4451733 0.4451733 0.4554867 0.4554867 0.5079347 0.5079347 0.5180413 0.5180413 0.5589385 0.5589385 0.6553982 0.6553982 0.7836904 0.7836904 0.8105750 0.8105750 0.8245585 0.8245585 1.0614747 1.0614747 1.1836802 1.1836802 1.2593187 1.2593187 1.3745759 1.3745759 1.3968801 1.3968801 1.4922404 1.4922404 1.5473872 1.5473872 1.5533026 1.5533026 1.7148420 1.7148420 1.7383708 1.7383708 1.8165309 1.8165309 1.8270792 1.8270792 1.8678268 1.8678268 1.9423156 1.9423156 1.9582240 1.9582240 1.9871842 1.9871842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20815 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141477 -6.5141477 -6.5141162 -6.5141162 -6.5119906 -6.5119906 -6.5116686 -6.5116686 -6.5045674 -6.5045674 -6.5045180 -6.5045180 -5.7618957 -5.7618957 -3.3041537 -3.3041537 -3.2771852 -3.2771852 -3.2564835 -3.2564835 -1.5137723 -1.5137723 -1.5097899 -1.5097899 -1.5068980 -1.5068980 -1.5060845 -1.5060845 -1.5033613 -1.5033613 -1.5027111 -1.5027111 -1.5022188 -1.5022188 -1.5016671 -1.5016671 -1.4989076 -1.4989076 -1.4969332 -1.4969332 -0.2181040 -0.2181040 -0.0145013 -0.0145013 0.2523377 0.2523377 0.3889792 0.3889792 0.4453383 0.4453383 0.4557176 0.4557176 0.5080588 0.5080588 0.5180879 0.5180879 0.5589319 0.5589319 0.6555888 0.6555888 0.7839639 0.7839639 0.8107513 0.8107513 0.8245923 0.8245923 1.0620728 1.0620728 1.1841202 1.1841202 1.2596473 1.2596473 1.3745491 1.3745491 1.3970391 1.3970391 1.4928025 1.4928025 1.5472669 1.5472669 1.5524916 1.5524916 1.7147268 1.7147268 1.7378020 1.7378020 1.8160500 1.8160500 1.8268750 1.8268750 1.8671307 1.8671307 1.9426657 1.9426657 1.9582730 1.9582730 1.9871023 1.9871023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20760 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141475 -6.5141475 -6.5141159 -6.5141159 -6.5119907 -6.5119907 -6.5116686 -6.5116686 -6.5045674 -6.5045674 -6.5045180 -6.5045180 -5.7618958 -5.7618958 -3.3041517 -3.3041517 -3.2771854 -3.2771854 -3.2564837 -3.2564837 -1.5137820 -1.5137820 -1.5097847 -1.5097847 -1.5069126 -1.5069126 -1.5060802 -1.5060802 -1.5033571 -1.5033571 -1.5027071 -1.5027071 -1.5022219 -1.5022219 -1.5016689 -1.5016689 -1.4989083 -1.4989083 -1.4969337 -1.4969337 -0.2183393 -0.2183393 -0.0146729 -0.0146729 0.2521307 0.2521307 0.3889289 0.3889289 0.4455008 0.4455008 0.4559512 0.4559512 0.5081824 0.5081824 0.5181351 0.5181351 0.5589251 0.5589251 0.6557814 0.6557814 0.7842263 0.7842263 0.8109294 0.8109294 0.8246367 0.8246367 1.0626718 1.0626718 1.1845573 1.1845573 1.2599793 1.2599793 1.3745171 1.3745171 1.3971963 1.3971963 1.4933616 1.4933616 1.5471456 1.5471456 1.5516937 1.5516937 1.7146025 1.7146025 1.7372354 1.7372354 1.8155721 1.8155721 1.8266724 1.8266724 1.8664250 1.8664250 1.9430156 1.9430156 1.9583323 1.9583323 1.9870185 1.9870185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.20705 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141473 -6.5141473 -6.5141156 -6.5141156 -6.5119907 -6.5119907 -6.5116687 -6.5116687 -6.5045675 -6.5045675 -6.5045181 -6.5045181 -5.7618959 -5.7618959 -3.3041496 -3.3041496 -3.2771856 -3.2771856 -3.2564839 -3.2564839 -1.5137917 -1.5137917 -1.5097794 -1.5097794 -1.5069272 -1.5069272 -1.5060759 -1.5060759 -1.5033529 -1.5033529 -1.5027031 -1.5027031 -1.5022250 -1.5022250 -1.5016706 -1.5016706 -1.4989090 -1.4989090 -1.4969343 -1.4969343 -0.2185740 -0.2185740 -0.0148442 -0.0148442 0.2519240 0.2519240 0.3888765 0.3888765 0.4456607 0.4456607 0.4561875 0.4561875 0.5083053 0.5083053 0.5181829 0.5181829 0.5589181 0.5589181 0.6559762 0.6559762 0.7844777 0.7844777 0.8111085 0.8111085 0.8246926 0.8246926 1.0632715 1.0632715 1.1849915 1.1849915 1.2603146 1.2603146 1.3744801 1.3744801 1.3973511 1.3973511 1.4939177 1.4939177 1.5470213 1.5470213 1.5509113 1.5509113 1.7144689 1.7144689 1.7366714 1.7366714 1.8150970 1.8150970 1.8264712 1.8264712 1.8657098 1.8657098 1.9433653 1.9433653 1.9584014 1.9584014 1.9869329 1.9869329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20650 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141471 -6.5141471 -6.5141153 -6.5141153 -6.5119907 -6.5119907 -6.5116687 -6.5116687 -6.5045675 -6.5045675 -6.5045181 -6.5045181 -5.7618960 -5.7618960 -3.3041476 -3.3041476 -3.2771858 -3.2771858 -3.2564841 -3.2564841 -1.5138014 -1.5138014 -1.5097742 -1.5097742 -1.5069417 -1.5069417 -1.5060717 -1.5060717 -1.5033488 -1.5033488 -1.5026991 -1.5026991 -1.5022280 -1.5022280 -1.5016723 -1.5016723 -1.4989098 -1.4989098 -1.4969348 -1.4969348 -0.2188081 -0.2188081 -0.0150151 -0.0150151 0.2517177 0.2517177 0.3888221 0.3888221 0.4458181 0.4458181 0.4564263 0.4564263 0.5084276 0.5084276 0.5182314 0.5182314 0.5589108 0.5589108 0.6561730 0.6561730 0.7847181 0.7847181 0.8112880 0.8112880 0.8247607 0.8247607 1.0638720 1.0638720 1.1854227 1.1854227 1.2606534 1.2606534 1.3744382 1.3744382 1.3975033 1.3975033 1.4944706 1.4944706 1.5468901 1.5468901 1.5501484 1.5501484 1.7143252 1.7143252 1.7361107 1.7361107 1.8146249 1.8146249 1.8262715 1.8262715 1.8649857 1.8649857 1.9437145 1.9437145 1.9584800 1.9584800 1.9868455 1.9868455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20595 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141469 -6.5141469 -6.5141150 -6.5141150 -6.5119907 -6.5119907 -6.5116687 -6.5116687 -6.5045675 -6.5045675 -6.5045182 -6.5045182 -5.7618961 -5.7618961 -3.3041456 -3.3041456 -3.2771860 -3.2771860 -3.2564842 -3.2564842 -1.5138110 -1.5138110 -1.5097690 -1.5097690 -1.5069563 -1.5069563 -1.5060674 -1.5060674 -1.5033446 -1.5033446 -1.5026951 -1.5026951 -1.5022311 -1.5022311 -1.5016740 -1.5016740 -1.4989105 -1.4989105 -1.4969353 -1.4969353 -0.2190416 -0.2190416 -0.0151857 -0.0151857 0.2515117 0.2515117 0.3887657 0.3887657 0.4459730 0.4459730 0.4566676 0.4566676 0.5085491 0.5085491 0.5182806 0.5182806 0.5589033 0.5589033 0.6563720 0.6563720 0.7849477 0.7849477 0.8114668 0.8114668 0.8248418 0.8248418 1.0644733 1.0644733 1.1858511 1.1858511 1.2609956 1.2609956 1.3743918 1.3743918 1.3976525 1.3976525 1.4950202 1.4950202 1.5467453 1.5467453 1.5494122 1.5494122 1.7141711 1.7141711 1.7355540 1.7355540 1.8141558 1.8141558 1.8260731 1.8260731 1.8642528 1.8642528 1.9440633 1.9440633 1.9585677 1.9585677 1.9867562 1.9867562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20540 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141467 -6.5141467 -6.5141147 -6.5141147 -6.5119907 -6.5119907 -6.5116688 -6.5116688 -6.5045675 -6.5045675 -6.5045183 -6.5045183 -5.7618962 -5.7618962 -3.3041435 -3.3041435 -3.2771862 -3.2771862 -3.2564844 -3.2564844 -1.5138207 -1.5138207 -1.5097638 -1.5097638 -1.5069708 -1.5069708 -1.5060631 -1.5060631 -1.5033405 -1.5033405 -1.5026912 -1.5026912 -1.5022341 -1.5022341 -1.5016756 -1.5016756 -1.4989112 -1.4989112 -1.4969359 -1.4969359 -0.2192746 -0.2192746 -0.0153561 -0.0153561 0.2513061 0.2513061 0.3887074 0.3887074 0.4461255 0.4461255 0.4569112 0.4569112 0.5086698 0.5086698 0.5183307 0.5183307 0.5588955 0.5588955 0.6565731 0.6565731 0.7851666 0.7851666 0.8116443 0.8116443 0.8249366 0.8249366 1.0650753 1.0650753 1.1862764 1.1862764 1.2613413 1.2613413 1.3743410 1.3743410 1.3977983 1.3977983 1.4955662 1.4955662 1.5465728 1.5465728 1.5487170 1.5487170 1.7140058 1.7140058 1.7350019 1.7350019 1.8136898 1.8136898 1.8258759 1.8258759 1.8635115 1.8635115 1.9444114 1.9444114 1.9586643 1.9586643 1.9866651 1.9866651 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 98 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 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.20485 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141465 -6.5141465 -6.5141145 -6.5141145 -6.5119907 -6.5119907 -6.5116688 -6.5116688 -6.5045675 -6.5045675 -6.5045183 -6.5045183 -5.7618964 -5.7618964 -3.3041415 -3.3041415 -3.2771864 -3.2771864 -3.2564846 -3.2564846 -1.5138303 -1.5138303 -1.5097586 -1.5097586 -1.5069854 -1.5069854 -1.5060587 -1.5060587 -1.5033364 -1.5033364 -1.5026873 -1.5026873 -1.5022371 -1.5022371 -1.5016772 -1.5016772 -1.4989119 -1.4989119 -1.4969364 -1.4969364 -0.2195070 -0.2195070 -0.0155261 -0.0155261 0.2511009 0.2511009 0.3886473 0.3886473 0.4462755 0.4462755 0.4571571 0.4571571 0.5087897 0.5087897 0.5183815 0.5183815 0.5588874 0.5588874 0.6567763 0.6567763 0.7853748 0.7853748 0.8118193 0.8118193 0.8250458 0.8250458 1.0656780 1.0656780 1.1866988 1.1866988 1.2616906 1.2616906 1.3742859 1.3742859 1.3979403 1.3979403 1.4961085 1.4961085 1.5463451 1.5463451 1.5480906 1.5480906 1.7138289 1.7138289 1.7344552 1.7344552 1.8132269 1.8132269 1.8256798 1.8256798 1.8627622 1.8627622 1.9447586 1.9447586 1.9587692 1.9587692 1.9865721 1.9865721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20430 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141463 -6.5141463 -6.5141142 -6.5141142 -6.5119907 -6.5119907 -6.5116688 -6.5116688 -6.5045676 -6.5045676 -6.5045184 -6.5045184 -5.7618965 -5.7618965 -3.3041395 -3.3041395 -3.2771865 -3.2771865 -3.2564847 -3.2564847 -1.5138400 -1.5138400 -1.5097534 -1.5097534 -1.5069999 -1.5069999 -1.5060544 -1.5060544 -1.5033323 -1.5033323 -1.5026834 -1.5026834 -1.5022401 -1.5022401 -1.5016788 -1.5016788 -1.4989126 -1.4989126 -1.4969369 -1.4969369 -0.2197387 -0.2197387 -0.0156957 -0.0156957 0.2508960 0.2508960 0.3885854 0.3885854 0.4464232 0.4464232 0.4574052 0.4574052 0.5089088 0.5089088 0.5184332 0.5184332 0.5588792 0.5588792 0.6569816 0.6569816 0.7855725 0.7855725 0.8119911 0.8119911 0.8251703 0.8251703 1.0662813 1.0662813 1.1871182 1.1871182 1.2620433 1.2620433 1.3742268 1.3742268 1.3980781 1.3980781 1.4966469 1.4966469 1.5460177 1.5460177 1.5475780 1.5475780 1.7136396 1.7136396 1.7339146 1.7339146 1.8127670 1.8127670 1.8254848 1.8254848 1.8620051 1.8620051 1.9451049 1.9451049 1.9588822 1.9588822 1.9864772 1.9864772 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20374 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141461 -6.5141461 -6.5141139 -6.5141139 -6.5119907 -6.5119907 -6.5116689 -6.5116689 -6.5045676 -6.5045676 -6.5045184 -6.5045184 -5.7618966 -5.7618966 -3.3041375 -3.3041375 -3.2771867 -3.2771867 -3.2564849 -3.2564849 -1.5138497 -1.5138497 -1.5097482 -1.5097482 -1.5070145 -1.5070145 -1.5060500 -1.5060500 -1.5033282 -1.5033282 -1.5026795 -1.5026795 -1.5022430 -1.5022430 -1.5016804 -1.5016804 -1.4989133 -1.4989133 -1.4969374 -1.4969374 -0.2199699 -0.2199699 -0.0158651 -0.0158651 0.2506915 0.2506915 0.3885217 0.3885217 0.4465686 0.4465686 0.4576553 0.4576553 0.5090269 0.5090269 0.5184859 0.5184859 0.5588706 0.5588706 0.6571891 0.6571891 0.7857600 0.7857600 0.8121588 0.8121588 0.8253108 0.8253108 1.0668854 1.0668854 1.1875347 1.1875347 1.2623996 1.2623996 1.3741638 1.3741638 1.3982115 1.3982115 1.4971812 1.4971812 1.5455579 1.5455579 1.5472120 1.5472120 1.7134374 1.7134374 1.7333807 1.7333807 1.8123102 1.8123102 1.8252907 1.8252907 1.8612406 1.8612406 1.9454500 1.9454500 1.9590029 1.9590029 1.9863805 1.9863805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20319 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141459 -6.5141459 -6.5141136 -6.5141136 -6.5119908 -6.5119908 -6.5116689 -6.5116689 -6.5045676 -6.5045676 -6.5045185 -6.5045185 -5.7618967 -5.7618967 -3.3041355 -3.3041355 -3.2771869 -3.2771869 -3.2564851 -3.2564851 -1.5138593 -1.5138593 -1.5097430 -1.5097430 -1.5070290 -1.5070290 -1.5060457 -1.5060457 -1.5033241 -1.5033241 -1.5026757 -1.5026757 -1.5022459 -1.5022459 -1.5016819 -1.5016819 -1.4989141 -1.4989141 -1.4969379 -1.4969379 -0.2202005 -0.2202005 -0.0160341 -0.0160341 0.2504874 0.2504874 0.3884564 0.3884564 0.4467117 0.4467117 0.4579073 0.4579073 0.5091441 0.5091441 0.5185395 0.5185395 0.5588619 0.5588619 0.6573988 0.6573988 0.7859373 0.7859373 0.8123214 0.8123214 0.8254679 0.8254679 1.0674900 1.0674900 1.1879482 1.1879482 1.2627595 1.2627595 1.3740971 1.3740971 1.3983401 1.3983401 1.4977112 1.4977112 1.5449889 1.5449889 1.5469700 1.5469700 1.7132216 1.7132216 1.7328545 1.7328545 1.8118564 1.8118564 1.8250975 1.8250975 1.8604690 1.8604690 1.9457938 1.9457938 1.9591308 1.9591308 1.9862820 1.9862820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.20264 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141457 -6.5141457 -6.5141133 -6.5141133 -6.5119908 -6.5119908 -6.5116689 -6.5116689 -6.5045676 -6.5045676 -6.5045185 -6.5045185 -5.7618968 -5.7618968 -3.3041335 -3.3041335 -3.2771871 -3.2771871 -3.2564852 -3.2564852 -1.5138690 -1.5138690 -1.5097378 -1.5097378 -1.5070435 -1.5070435 -1.5060413 -1.5060413 -1.5033201 -1.5033201 -1.5026719 -1.5026719 -1.5022488 -1.5022488 -1.5016834 -1.5016834 -1.4989148 -1.4989148 -1.4969385 -1.4969385 -0.2204306 -0.2204306 -0.0162028 -0.0162028 0.2502836 0.2502836 0.3883893 0.3883893 0.4468526 0.4468526 0.4581612 0.4581612 0.5092602 0.5092602 0.5185941 0.5185941 0.5588529 0.5588529 0.6576106 0.6576106 0.7861048 0.7861048 0.8124782 0.8124782 0.8256423 0.8256423 1.0680953 1.0680953 1.1883586 1.1883586 1.2631230 1.2631230 1.3740269 1.3740269 1.3984635 1.3984635 1.4982366 1.4982366 1.5443592 1.5443592 1.5468037 1.5468037 1.7129916 1.7129916 1.7323365 1.7323365 1.8114057 1.8114057 1.8249051 1.8249051 1.8596906 1.8596906 1.9461362 1.9461362 1.9592656 1.9592656 1.9861818 1.9861818 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20209 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141454 -6.5141454 -6.5141131 -6.5141131 -6.5119908 -6.5119908 -6.5116689 -6.5116689 -6.5045676 -6.5045676 -6.5045186 -6.5045186 -5.7618969 -5.7618969 -3.3041314 -3.3041314 -3.2771873 -3.2771873 -3.2564854 -3.2564854 -1.5138786 -1.5138786 -1.5097326 -1.5097326 -1.5070581 -1.5070581 -1.5060369 -1.5060369 -1.5033161 -1.5033161 -1.5026681 -1.5026681 -1.5022516 -1.5022516 -1.5016849 -1.5016849 -1.4989155 -1.4989155 -1.4969390 -1.4969390 -0.2206600 -0.2206600 -0.0163712 -0.0163712 0.2500802 0.2500802 0.3883207 0.3883207 0.4469913 0.4469913 0.4584169 0.4584169 0.5093753 0.5093753 0.5186497 0.5186497 0.5588436 0.5588436 0.6578247 0.6578247 0.7862625 0.7862625 0.8126283 0.8126283 0.8258345 0.8258345 1.0687012 1.0687012 1.1887661 1.1887661 1.2634902 1.2634902 1.3739532 1.3739532 1.3985815 1.3985815 1.4987573 1.4987573 1.5437028 1.5437028 1.5466795 1.5466795 1.7127467 1.7127467 1.7318276 1.7318276 1.8109580 1.8109580 1.8247136 1.8247136 1.8589057 1.8589057 1.9464770 1.9464770 1.9594069 1.9594069 1.9860799 1.9860799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20154 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141452 -6.5141452 -6.5141128 -6.5141128 -6.5119908 -6.5119908 -6.5116690 -6.5116690 -6.5045677 -6.5045677 -6.5045187 -6.5045187 -5.7618970 -5.7618970 -3.3041294 -3.3041294 -3.2771875 -3.2771875 -3.2564856 -3.2564856 -1.5138882 -1.5138882 -1.5097274 -1.5097274 -1.5070726 -1.5070726 -1.5060325 -1.5060325 -1.5033121 -1.5033121 -1.5026644 -1.5026644 -1.5022545 -1.5022545 -1.5016864 -1.5016864 -1.4989162 -1.4989162 -1.4969395 -1.4969395 -0.2208889 -0.2208889 -0.0165393 -0.0165393 0.2498772 0.2498772 0.3882505 0.3882505 0.4471279 0.4471279 0.4586741 0.4586741 0.5094893 0.5094893 0.5187065 0.5187065 0.5588341 0.5588341 0.6580409 0.6580409 0.7864109 0.7864109 0.8127711 0.8127711 0.8260449 0.8260449 1.0693077 1.0693077 1.1891706 1.1891706 1.2638609 1.2638609 1.3738762 1.3738762 1.3986937 1.3986937 1.4992730 1.4992730 1.5430373 1.5430373 1.5465803 1.5465803 1.7124863 1.7124863 1.7313286 1.7313286 1.8105132 1.8105132 1.8245228 1.8245228 1.8581147 1.8581147 1.9468159 1.9468159 1.9595542 1.9595542 1.9859763 1.9859763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.20099 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141450 -6.5141450 -6.5141125 -6.5141125 -6.5119908 -6.5119908 -6.5116690 -6.5116690 -6.5045677 -6.5045677 -6.5045187 -6.5045187 -5.7618971 -5.7618971 -3.3041274 -3.3041274 -3.2771877 -3.2771877 -3.2564857 -3.2564857 -1.5138979 -1.5138979 -1.5097222 -1.5097222 -1.5070871 -1.5070871 -1.5060281 -1.5060281 -1.5033081 -1.5033081 -1.5026607 -1.5026607 -1.5022572 -1.5022572 -1.5016878 -1.5016878 -1.4989169 -1.4989169 -1.4969400 -1.4969400 -0.2211171 -0.2211171 -0.0167070 -0.0167070 0.2496746 0.2496746 0.3881787 0.3881787 0.4472624 0.4472624 0.4589330 0.4589330 0.5096020 0.5096020 0.5187644 0.5187644 0.5588244 0.5588244 0.6582593 0.6582593 0.7865501 0.7865501 0.8129059 0.8129059 0.8262741 0.8262741 1.0699147 1.0699147 1.1895721 1.1895721 1.2642354 1.2642354 1.3737961 1.3737961 1.3987998 1.3987998 1.4997834 1.4997834 1.5423714 1.5423714 1.5464976 1.5464976 1.7122097 1.7122097 1.7308401 1.7308401 1.8100713 1.8100713 1.8243326 1.8243326 1.8573179 1.8573179 1.9471529 1.9471529 1.9597071 1.9597071 1.9858713 1.9858713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.20044 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141448 -6.5141448 -6.5141122 -6.5141122 -6.5119908 -6.5119908 -6.5116690 -6.5116690 -6.5045677 -6.5045677 -6.5045188 -6.5045188 -5.7618973 -5.7618973 -3.3041254 -3.3041254 -3.2771879 -3.2771879 -3.2564859 -3.2564859 -1.5139075 -1.5139075 -1.5097171 -1.5097171 -1.5071016 -1.5071016 -1.5060237 -1.5060237 -1.5033041 -1.5033041 -1.5026570 -1.5026570 -1.5022600 -1.5022600 -1.5016892 -1.5016892 -1.4989176 -1.4989176 -1.4969405 -1.4969405 -0.2213448 -0.2213448 -0.0168744 -0.0168744 0.2494723 0.2494723 0.3881055 0.3881055 0.4473950 0.4473950 0.4591932 0.4591932 0.5097136 0.5097136 0.5188235 0.5188235 0.5588145 0.5588145 0.6584799 0.6584799 0.7866804 0.7866804 0.8130322 0.8130322 0.8265221 0.8265221 1.0705222 1.0705222 1.1899707 1.1899707 1.2646135 1.2646135 1.3737130 1.3737130 1.3988995 1.3988995 1.5002883 1.5002883 1.5417100 1.5417100 1.5464270 1.5464270 1.7119165 1.7119165 1.7303628 1.7303628 1.8096322 1.8096322 1.8241431 1.8241431 1.8565156 1.8565156 1.9474878 1.9474878 1.9598651 1.9598651 1.9857648 1.9857648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19989 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141446 -6.5141446 -6.5141120 -6.5141120 -6.5119908 -6.5119908 -6.5116691 -6.5116691 -6.5045677 -6.5045677 -6.5045188 -6.5045188 -5.7618974 -5.7618974 -3.3041234 -3.3041234 -3.2771881 -3.2771881 -3.2564860 -3.2564860 -1.5139171 -1.5139171 -1.5097119 -1.5097119 -1.5071161 -1.5071161 -1.5060193 -1.5060193 -1.5033001 -1.5033001 -1.5026534 -1.5026534 -1.5022627 -1.5022627 -1.5016906 -1.5016906 -1.4989183 -1.4989183 -1.4969410 -1.4969410 -0.2215719 -0.2215719 -0.0170415 -0.0170415 0.2492704 0.2492704 0.3880308 0.3880308 0.4475255 0.4475255 0.4594548 0.4594548 0.5098239 0.5098239 0.5188839 0.5188839 0.5588043 0.5588043 0.6587028 0.6587028 0.7868020 0.7868020 0.8131496 0.8131496 0.8267893 0.8267893 1.0711302 1.0711302 1.1903662 1.1903662 1.2649954 1.2649954 1.3736270 1.3736270 1.3989925 1.3989925 1.5007873 1.5007873 1.5410560 1.5410560 1.5463661 1.5463661 1.7116061 1.7116061 1.7298975 1.7298975 1.8091960 1.8091960 1.8239541 1.8239541 1.8557081 1.8557081 1.9478205 1.9478205 1.9600279 1.9600279 1.9856571 1.9856571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19934 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141444 -6.5141444 -6.5141117 -6.5141117 -6.5119908 -6.5119908 -6.5116691 -6.5116691 -6.5045678 -6.5045678 -6.5045189 -6.5045189 -5.7618975 -5.7618975 -3.3041214 -3.3041214 -3.2771882 -3.2771882 -3.2564862 -3.2564862 -1.5139267 -1.5139267 -1.5097067 -1.5097067 -1.5071306 -1.5071306 -1.5060149 -1.5060149 -1.5032962 -1.5032962 -1.5026498 -1.5026498 -1.5022654 -1.5022654 -1.5016920 -1.5016920 -1.4989190 -1.4989190 -1.4969415 -1.4969415 -0.2217984 -0.2217984 -0.0172082 -0.0172082 0.2490690 0.2490690 0.3879548 0.3879548 0.4476542 0.4476542 0.4597176 0.4597176 0.5099328 0.5099328 0.5189456 0.5189456 0.5587938 0.5587938 0.6589278 0.6589278 0.7869152 0.7869152 0.8132578 0.8132578 0.8270756 0.8270756 1.0717387 1.0717387 1.1907587 1.1907587 1.2653809 1.2653809 1.3735381 1.3735381 1.3990785 1.3990785 1.5012803 1.5012803 1.5404111 1.5404111 1.5463136 1.5463136 1.7112781 1.7112781 1.7294445 1.7294445 1.8087624 1.8087624 1.8237657 1.8237657 1.8548957 1.8548957 1.9481506 1.9481506 1.9601949 1.9601949 1.9855483 1.9855483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19879 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141442 -6.5141442 -6.5141114 -6.5141114 -6.5119909 -6.5119909 -6.5116691 -6.5116691 -6.5045678 -6.5045678 -6.5045189 -6.5045189 -5.7618976 -5.7618976 -3.3041194 -3.3041194 -3.2771884 -3.2771884 -3.2564864 -3.2564864 -1.5139364 -1.5139364 -1.5097015 -1.5097015 -1.5071450 -1.5071450 -1.5060105 -1.5060105 -1.5032923 -1.5032923 -1.5026462 -1.5026462 -1.5022680 -1.5022680 -1.5016933 -1.5016933 -1.4989197 -1.4989197 -1.4969421 -1.4969421 -0.2220244 -0.2220244 -0.0173746 -0.0173746 0.2488679 0.2488679 0.3878773 0.3878773 0.4477810 0.4477810 0.4599816 0.4599816 0.5100404 0.5100404 0.5190086 0.5190086 0.5587832 0.5587832 0.6591552 0.6591552 0.7870203 0.7870203 0.8133565 0.8133565 0.8273809 0.8273809 1.0723476 1.0723476 1.1911483 1.1911483 1.2657702 1.2657702 1.3734465 1.3734465 1.3991574 1.3991574 1.5017668 1.5017668 1.5397766 1.5397766 1.5462686 1.5462686 1.7109319 1.7109319 1.7290046 1.7290046 1.8083315 1.8083315 1.8235777 1.8235777 1.8540787 1.8540787 1.9484782 1.9484782 1.9603655 1.9603655 1.9854385 1.9854385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19824 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141440 -6.5141440 -6.5141111 -6.5141111 -6.5119909 -6.5119909 -6.5116692 -6.5116692 -6.5045678 -6.5045678 -6.5045190 -6.5045190 -5.7618977 -5.7618977 -3.3041174 -3.3041174 -3.2771886 -3.2771886 -3.2564865 -3.2564865 -1.5139460 -1.5139460 -1.5096964 -1.5096964 -1.5071595 -1.5071595 -1.5060060 -1.5060060 -1.5032884 -1.5032884 -1.5026427 -1.5026427 -1.5022706 -1.5022706 -1.5016946 -1.5016946 -1.4989204 -1.4989204 -1.4969426 -1.4969426 -0.2222497 -0.2222497 -0.0175407 -0.0175407 0.2486672 0.2486672 0.3877986 0.3877986 0.4479060 0.4479060 0.4602465 0.4602465 0.5101465 0.5101465 0.5190730 0.5190730 0.5587723 0.5587723 0.6593847 0.6593847 0.7871176 0.7871176 0.8134457 0.8134457 0.8277051 0.8277051 1.0729569 1.0729569 1.1915350 1.1915350 1.2661632 1.2661632 1.3733524 1.3733524 1.3992287 1.3992287 1.5022466 1.5022466 1.5391534 1.5391534 1.5462307 1.5462307 1.7105674 1.7105674 1.7285780 1.7285780 1.8079031 1.8079031 1.8233902 1.8233902 1.8532576 1.8532576 1.9488030 1.9488030 1.9605394 1.9605394 1.9853281 1.9853281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19769 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141438 -6.5141438 -6.5141108 -6.5141108 -6.5119909 -6.5119909 -6.5116692 -6.5116692 -6.5045678 -6.5045678 -6.5045190 -6.5045190 -5.7618978 -5.7618978 -3.3041154 -3.3041154 -3.2771888 -3.2771888 -3.2564867 -3.2564867 -1.5139556 -1.5139556 -1.5096912 -1.5096912 -1.5071739 -1.5071739 -1.5060016 -1.5060016 -1.5032846 -1.5032846 -1.5026392 -1.5026392 -1.5022731 -1.5022731 -1.5016959 -1.5016959 -1.4989211 -1.4989211 -1.4969431 -1.4969431 -0.2224744 -0.2224744 -0.0177064 -0.0177064 0.2484669 0.2484669 0.3877185 0.3877185 0.4480293 0.4480293 0.4605124 0.4605124 0.5102512 0.5102512 0.5191389 0.5191389 0.5587611 0.5587611 0.6596166 0.6596166 0.7872074 0.7872074 0.8135254 0.8135254 0.8280480 0.8280480 1.0735667 1.0735667 1.1919186 1.1919186 1.2665599 1.2665599 1.3732557 1.3732557 1.3992922 1.3992922 1.5027193 1.5027193 1.5385422 1.5385422 1.5461996 1.5461996 1.7101843 1.7101843 1.7281652 1.7281652 1.8074771 1.8074771 1.8232030 1.8232030 1.8524325 1.8524325 1.9491248 1.9491248 1.9607159 1.9607159 1.9852173 1.9852173 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19714 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141453 -6.5141453 -6.5141160 -6.5141160 -6.5119911 -6.5119911 -6.5116701 -6.5116701 -6.5045685 -6.5045685 -6.5045192 -6.5045192 -5.7618980 -5.7618980 -3.3041139 -3.3041139 -3.2771892 -3.2771892 -3.2564869 -3.2564869 -1.5139873 -1.5139873 -1.5096990 -1.5096990 -1.5072736 -1.5072736 -1.5060368 -1.5060368 -1.5032913 -1.5032913 -1.5026500 -1.5026500 -1.5022834 -1.5022834 -1.5017092 -1.5017092 -1.4989243 -1.4989243 -1.4969440 -1.4969440 -0.2226987 -0.2226987 -0.0178721 -0.0178721 0.2482654 0.2482654 0.3876361 0.3876361 0.4481481 0.4481481 0.4607790 0.4607790 0.5103515 0.5103515 0.5192029 0.5192029 0.5587494 0.5587494 0.6598496 0.6598496 0.7872874 0.7872874 0.8135907 0.8135907 0.8284083 0.8284083 1.0741735 1.0741735 1.1922962 1.1922962 1.2669582 1.2669582 1.3731564 1.3731564 1.3993425 1.3993425 1.5031665 1.5031665 1.5379386 1.5379386 1.5461597 1.5461597 1.7097810 1.7097810 1.7277530 1.7277530 1.8070429 1.8070429 1.8230007 1.8230007 1.8515915 1.8515915 1.9493735 1.9493735 1.9608935 1.9608935 1.9850651 1.9850651 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.19659 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141451 -6.5141451 -6.5141157 -6.5141157 -6.5119912 -6.5119912 -6.5116701 -6.5116701 -6.5045685 -6.5045685 -6.5045193 -6.5045193 -5.7618981 -5.7618981 -3.3041120 -3.3041120 -3.2771894 -3.2771894 -3.2564871 -3.2564871 -1.5139970 -1.5139970 -1.5096939 -1.5096939 -1.5072880 -1.5072880 -1.5060326 -1.5060326 -1.5032875 -1.5032875 -1.5026466 -1.5026466 -1.5022859 -1.5022859 -1.5017105 -1.5017105 -1.4989250 -1.4989250 -1.4969445 -1.4969445 -0.2229222 -0.2229222 -0.0180372 -0.0180372 0.2480659 0.2480659 0.3875536 0.3875536 0.4482681 0.4482681 0.4610465 0.4610465 0.5104530 0.5104530 0.5192717 0.5192717 0.5587378 0.5587378 0.6600859 0.6600859 0.7873628 0.7873628 0.8136516 0.8136516 0.8287872 0.8287872 1.0747839 1.0747839 1.1926740 1.1926740 1.2673624 1.2673624 1.3730549 1.3730549 1.3993898 1.3993898 1.5036236 1.5036236 1.5373536 1.5373536 1.5461417 1.5461417 1.7093602 1.7093602 1.7273686 1.7273686 1.8066216 1.8066216 1.8228141 1.8228141 1.8507595 1.8507595 1.9496893 1.9496893 1.9610735 1.9610735 1.9849534 1.9849534 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19604 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141450 -6.5141450 -6.5141155 -6.5141155 -6.5119912 -6.5119912 -6.5116702 -6.5116702 -6.5045685 -6.5045685 -6.5045193 -6.5045193 -5.7618982 -5.7618982 -3.3041100 -3.3041100 -3.2771896 -3.2771896 -3.2564873 -3.2564873 -1.5140066 -1.5140066 -1.5096888 -1.5096888 -1.5073024 -1.5073024 -1.5060284 -1.5060284 -1.5032837 -1.5032837 -1.5026432 -1.5026432 -1.5022884 -1.5022884 -1.5017118 -1.5017118 -1.4989257 -1.4989257 -1.4969450 -1.4969450 -0.2231452 -0.2231452 -0.0182019 -0.0182019 0.2478668 0.2478668 0.3874699 0.3874699 0.4483865 0.4483865 0.4613146 0.4613146 0.5105529 0.5105529 0.5193421 0.5193421 0.5587259 0.5587259 0.6603246 0.6603246 0.7874316 0.7874316 0.8137034 0.8137034 0.8291835 0.8291835 1.0753947 1.0753947 1.1930488 1.1930488 1.2677704 1.2677704 1.3729511 1.3729511 1.3994287 1.3994287 1.5040724 1.5040724 1.5367824 1.5367824 1.5461303 1.5461303 1.7089206 1.7089206 1.7269983 1.7269983 1.8062024 1.8062024 1.8226278 1.8226278 1.8499245 1.8499245 1.9500017 1.9500017 1.9612542 1.9612542 1.9848423 1.9848423 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.19548 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141448 -6.5141448 -6.5141152 -6.5141152 -6.5119912 -6.5119912 -6.5116702 -6.5116702 -6.5045686 -6.5045686 -6.5045194 -6.5045194 -5.7618983 -5.7618983 -3.3041080 -3.3041080 -3.2771898 -3.2771898 -3.2564874 -3.2564874 -1.5140163 -1.5140163 -1.5096837 -1.5096837 -1.5073168 -1.5073168 -1.5060242 -1.5060242 -1.5032799 -1.5032799 -1.5026398 -1.5026398 -1.5022908 -1.5022908 -1.5017131 -1.5017131 -1.4989264 -1.4989264 -1.4969455 -1.4969455 -0.2233676 -0.2233676 -0.0183663 -0.0183663 0.2476680 0.2476680 0.3873851 0.3873851 0.4485033 0.4485033 0.4615833 0.4615833 0.5106511 0.5106511 0.5194141 0.5194141 0.5587139 0.5587139 0.6605656 0.6605656 0.7874938 0.7874938 0.8137463 0.8137463 0.8295965 0.8295965 1.0760058 1.0760058 1.1934208 1.1934208 1.2681821 1.2681821 1.3728451 1.3728451 1.3994588 1.3994588 1.5045126 1.5045126 1.5362255 1.5362255 1.5461256 1.5461256 1.7084625 1.7084625 1.7266422 1.7266422 1.8057853 1.8057853 1.8224416 1.8224416 1.8490869 1.8490869 1.9503105 1.9503105 1.9614351 1.9614351 1.9847320 1.9847320 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19493 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141446 -6.5141446 -6.5141149 -6.5141149 -6.5119912 -6.5119912 -6.5116702 -6.5116702 -6.5045686 -6.5045686 -6.5045195 -6.5045195 -5.7618984 -5.7618984 -3.3041060 -3.3041060 -3.2771900 -3.2771900 -3.2564876 -3.2564876 -1.5140259 -1.5140259 -1.5096786 -1.5096786 -1.5073312 -1.5073312 -1.5060200 -1.5060200 -1.5032762 -1.5032762 -1.5026365 -1.5026365 -1.5022932 -1.5022932 -1.5017143 -1.5017143 -1.4989271 -1.4989271 -1.4969460 -1.4969460 -0.2235894 -0.2235894 -0.0185303 -0.0185303 0.2474697 0.2474697 0.3872991 0.3872991 0.4486187 0.4486187 0.4618524 0.4618524 0.5107475 0.5107475 0.5194878 0.5194878 0.5587016 0.5587016 0.6608089 0.6608089 0.7875499 0.7875499 0.8137808 0.8137808 0.8300258 0.8300258 1.0766172 1.0766172 1.1937899 1.1937899 1.2685976 1.2685976 1.3727369 1.3727369 1.3994800 1.3994800 1.5049437 1.5049437 1.5356832 1.5356832 1.5461275 1.5461275 1.7079861 1.7079861 1.7263001 1.7263001 1.8053702 1.8053702 1.8222556 1.8222556 1.8482470 1.8482470 1.9506157 1.9506157 1.9616153 1.9616153 1.9846232 1.9846232 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.19438 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141444 -6.5141444 -6.5141147 -6.5141147 -6.5119912 -6.5119912 -6.5116703 -6.5116703 -6.5045686 -6.5045686 -6.5045195 -6.5045195 -5.7618985 -5.7618985 -3.3041040 -3.3041040 -3.2771902 -3.2771902 -3.2564878 -3.2564878 -1.5140356 -1.5140356 -1.5096735 -1.5096735 -1.5073456 -1.5073456 -1.5060158 -1.5060158 -1.5032725 -1.5032725 -1.5026332 -1.5026332 -1.5022955 -1.5022955 -1.5017155 -1.5017155 -1.4989278 -1.4989278 -1.4969465 -1.4969465 -0.2238106 -0.2238106 -0.0186940 -0.0186940 0.2472719 0.2472719 0.3872121 0.3872121 0.4487327 0.4487327 0.4621220 0.4621220 0.5108422 0.5108422 0.5195631 0.5195631 0.5586890 0.5586890 0.6610544 0.6610544 0.7876000 0.7876000 0.8138071 0.8138071 0.8304708 0.8304708 1.0772288 1.0772288 1.1941562 1.1941562 1.2690169 1.2690169 1.3726266 1.3726266 1.3994921 1.3994921 1.5053652 1.5053652 1.5351562 1.5351562 1.5461363 1.5461363 1.7074917 1.7074917 1.7259718 1.7259718 1.8049568 1.8049568 1.8220696 1.8220696 1.8474050 1.8474050 1.9509171 1.9509171 1.9617941 1.9617941 1.9845162 1.9845162 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.19383 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141442 -6.5141442 -6.5141144 -6.5141144 -6.5119912 -6.5119912 -6.5116703 -6.5116703 -6.5045686 -6.5045686 -6.5045196 -6.5045196 -5.7618986 -5.7618986 -3.3041021 -3.3041021 -3.2771903 -3.2771903 -3.2564879 -3.2564879 -1.5140452 -1.5140452 -1.5096684 -1.5096684 -1.5073600 -1.5073600 -1.5060116 -1.5060116 -1.5032688 -1.5032688 -1.5026300 -1.5026300 -1.5022978 -1.5022978 -1.5017167 -1.5017167 -1.4989285 -1.4989285 -1.4969470 -1.4969470 -0.2240312 -0.2240312 -0.0188573 -0.0188573 0.2470744 0.2470744 0.3871241 0.3871241 0.4488453 0.4488453 0.4623918 0.4623918 0.5109351 0.5109351 0.5196402 0.5196402 0.5586763 0.5586763 0.6613023 0.6613023 0.7876443 0.7876443 0.8138256 0.8138256 0.8309307 0.8309307 1.0778406 1.0778406 1.1945196 1.1945196 1.2694399 1.2694399 1.3725143 1.3725143 1.3994949 1.3994949 1.5057767 1.5057767 1.5346449 1.5346449 1.5461521 1.5461521 1.7069799 1.7069799 1.7256570 1.7256570 1.8045451 1.8045451 1.8218836 1.8218836 1.8465614 1.8465614 1.9512144 1.9512144 1.9619708 1.9619708 1.9844117 1.9844117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19328 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141440 -6.5141440 -6.5141141 -6.5141141 -6.5119912 -6.5119912 -6.5116703 -6.5116703 -6.5045687 -6.5045687 -6.5045196 -6.5045196 -5.7618987 -5.7618987 -3.3041001 -3.3041001 -3.2771905 -3.2771905 -3.2564881 -3.2564881 -1.5140548 -1.5140548 -1.5096634 -1.5096634 -1.5073744 -1.5073744 -1.5060073 -1.5060073 -1.5032651 -1.5032651 -1.5026268 -1.5026268 -1.5023000 -1.5023000 -1.5017179 -1.5017179 -1.4989292 -1.4989292 -1.4969475 -1.4969475 -0.2242512 -0.2242512 -0.0190203 -0.0190203 0.2468773 0.2468773 0.3870350 0.3870350 0.4489566 0.4489566 0.4626619 0.4626619 0.5110261 0.5110261 0.5197190 0.5197190 0.5586633 0.5586633 0.6615526 0.6615526 0.7876832 0.7876832 0.8138368 0.8138368 0.8314050 0.8314050 1.0784527 1.0784527 1.1948801 1.1948801 1.2698667 1.2698667 1.3723999 1.3723999 1.3994881 1.3994881 1.5061775 1.5061775 1.5341496 1.5341496 1.5461749 1.5461749 1.7064510 1.7064510 1.7253553 1.7253553 1.8041350 1.8041350 1.8216976 1.8216976 1.8457165 1.8457165 1.9515076 1.9515076 1.9621444 1.9621444 1.9843102 1.9843102 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.19273 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141438 -6.5141438 -6.5141139 -6.5141139 -6.5119912 -6.5119912 -6.5116704 -6.5116704 -6.5045687 -6.5045687 -6.5045197 -6.5045197 -5.7618989 -5.7618989 -3.3040981 -3.3040981 -3.2771907 -3.2771907 -3.2564882 -3.2564882 -1.5140644 -1.5140644 -1.5096583 -1.5096583 -1.5073887 -1.5073887 -1.5060031 -1.5060031 -1.5032615 -1.5032615 -1.5026237 -1.5026237 -1.5023021 -1.5023021 -1.5017190 -1.5017190 -1.4989299 -1.4989299 -1.4969480 -1.4969480 -0.2244707 -0.2244707 -0.0191829 -0.0191829 0.2466806 0.2466806 0.3869449 0.3869449 0.4490665 0.4490665 0.4629321 0.4629321 0.5111153 0.5111153 0.5197996 0.5197996 0.5586501 0.5586501 0.6618051 0.6618051 0.7877169 0.7877169 0.8138409 0.8138409 0.8318931 0.8318931 1.0790649 1.0790649 1.1952379 1.1952379 1.2702972 1.2702972 1.3722835 1.3722835 1.3994717 1.3994717 1.5065674 1.5065674 1.5336710 1.5336710 1.5462050 1.5462050 1.7059057 1.7059057 1.7250662 1.7250662 1.8037263 1.8037263 1.8215113 1.8215113 1.8448706 1.8448706 1.9517966 1.9517966 1.9623142 1.9623142 1.9842123 1.9842123 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19218 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141436 -6.5141436 -6.5141136 -6.5141136 -6.5119912 -6.5119912 -6.5116704 -6.5116704 -6.5045687 -6.5045687 -6.5045197 -6.5045197 -5.7618990 -5.7618990 -3.3040961 -3.3040961 -3.2771909 -3.2771909 -3.2564884 -3.2564884 -1.5140740 -1.5140740 -1.5096532 -1.5096532 -1.5074031 -1.5074031 -1.5059989 -1.5059989 -1.5032579 -1.5032579 -1.5026207 -1.5026207 -1.5023042 -1.5023042 -1.5017201 -1.5017201 -1.4989305 -1.4989305 -1.4969485 -1.4969485 -0.2246895 -0.2246895 -0.0193452 -0.0193452 0.2464844 0.2464844 0.3868539 0.3868539 0.4491753 0.4491753 0.4632025 0.4632025 0.5112025 0.5112025 0.5198820 0.5198820 0.5586367 0.5586367 0.6620600 0.6620600 0.7877455 0.7877455 0.8138385 0.8138385 0.8323944 0.8323944 1.0796772 1.0796772 1.1955930 1.1955930 1.2707315 1.2707315 1.3721652 1.3721652 1.3994454 1.3994454 1.5069456 1.5069456 1.5332095 1.5332095 1.5462424 1.5462424 1.7053446 1.7053446 1.7247893 1.7247893 1.8033188 1.8033188 1.8213249 1.8213249 1.8440240 1.8440240 1.9520811 1.9520811 1.9624792 1.9624792 1.9841188 1.9841188 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.19163 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141434 -6.5141434 -6.5141133 -6.5141133 -6.5119913 -6.5119913 -6.5116704 -6.5116704 -6.5045687 -6.5045687 -6.5045198 -6.5045198 -5.7618991 -5.7618991 -3.3040942 -3.3040942 -3.2771911 -3.2771911 -3.2564886 -3.2564886 -1.5140836 -1.5140836 -1.5096481 -1.5096481 -1.5074174 -1.5074174 -1.5059946 -1.5059946 -1.5032543 -1.5032543 -1.5026177 -1.5026177 -1.5023062 -1.5023062 -1.5017212 -1.5017212 -1.4989312 -1.4989312 -1.4969490 -1.4969490 -0.2249077 -0.2249077 -0.0195072 -0.0195072 0.2462885 0.2462885 0.3867619 0.3867619 0.4492828 0.4492828 0.4634728 0.4634728 0.5112878 0.5112878 0.5199662 0.5199662 0.5586230 0.5586230 0.6623173 0.6623173 0.7877693 0.7877693 0.8138298 0.8138298 0.8329081 0.8329081 1.0802897 1.0802897 1.1959452 1.1959452 1.2711695 1.2711695 1.3720449 1.3720449 1.3994091 1.3994091 1.5073116 1.5073116 1.5327655 1.5327655 1.5462873 1.5462873 1.7047684 1.7047684 1.7245239 1.7245239 1.8029125 1.8029125 1.8211381 1.8211381 1.8431772 1.8431772 1.9523610 1.9523610 1.9626384 1.9626384 1.9840304 1.9840304 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.19108 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141432 -6.5141432 -6.5141131 -6.5141131 -6.5119913 -6.5119913 -6.5116705 -6.5116705 -6.5045688 -6.5045688 -6.5045198 -6.5045198 -5.7618992 -5.7618992 -3.3040922 -3.3040922 -3.2771913 -3.2771913 -3.2564887 -3.2564887 -1.5140932 -1.5140932 -1.5096431 -1.5096431 -1.5074317 -1.5074317 -1.5059904 -1.5059904 -1.5032507 -1.5032507 -1.5026147 -1.5026147 -1.5023081 -1.5023081 -1.5017223 -1.5017223 -1.4989319 -1.4989319 -1.4969495 -1.4969495 -0.2251254 -0.2251254 -0.0196688 -0.0196688 0.2460931 0.2460931 0.3866691 0.3866691 0.4493891 0.4493891 0.4637431 0.4637431 0.5113710 0.5113710 0.5200523 0.5200523 0.5586091 0.5586091 0.6625768 0.6625768 0.7877886 0.7877886 0.8138152 0.8138152 0.8334339 0.8334339 1.0809022 1.0809022 1.1962948 1.1962948 1.2716113 1.2716113 1.3719228 1.3719228 1.3993626 1.3993626 1.5076649 1.5076649 1.5323395 1.5323395 1.5463398 1.5463398 1.7041777 1.7041777 1.7242695 1.7242695 1.8025071 1.8025071 1.8209508 1.8209508 1.8423305 1.8423305 1.9526361 1.9526361 1.9627908 1.9627908 1.9839479 1.9839479 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4588.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.19053 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141430 -6.5141430 -6.5141128 -6.5141128 -6.5119913 -6.5119913 -6.5116705 -6.5116705 -6.5045688 -6.5045688 -6.5045199 -6.5045199 -5.7618993 -5.7618993 -3.3040903 -3.3040903 -3.2771915 -3.2771915 -3.2564889 -3.2564889 -1.5141028 -1.5141028 -1.5096380 -1.5096380 -1.5074460 -1.5074460 -1.5059861 -1.5059861 -1.5032472 -1.5032472 -1.5026118 -1.5026118 -1.5023099 -1.5023099 -1.5017234 -1.5017234 -1.4989326 -1.4989326 -1.4969500 -1.4969500 -0.2253424 -0.2253424 -0.0198300 -0.0198300 0.2458981 0.2458981 0.3865754 0.3865754 0.4494944 0.4494944 0.4640132 0.4640132 0.5114523 0.5114523 0.5201402 0.5201402 0.5585951 0.5585951 0.6628388 0.6628388 0.7878035 0.7878035 0.8137952 0.8137952 0.8339710 0.8339710 1.0815148 1.0815148 1.1966417 1.1966417 1.2720567 1.2720567 1.3717988 1.3717988 1.3993059 1.3993059 1.5080050 1.5080050 1.5319320 1.5319320 1.5464002 1.5464002 1.7035732 1.7035732 1.7240256 1.7240256 1.8021025 1.8021025 1.8207631 1.8207631 1.8414843 1.8414843 1.9529064 1.9529064 1.9629355 1.9629355 1.9838722 1.9838722 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18998 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141428 -6.5141428 -6.5141125 -6.5141125 -6.5119913 -6.5119913 -6.5116705 -6.5116705 -6.5045688 -6.5045688 -6.5045199 -6.5045199 -5.7618994 -5.7618994 -3.3040883 -3.3040883 -3.2771916 -3.2771916 -3.2564891 -3.2564891 -1.5141124 -1.5141124 -1.5096330 -1.5096330 -1.5074603 -1.5074603 -1.5059819 -1.5059819 -1.5032437 -1.5032437 -1.5026090 -1.5026090 -1.5023117 -1.5023117 -1.5017244 -1.5017244 -1.4989333 -1.4989333 -1.4969505 -1.4969505 -0.2255589 -0.2255589 -0.0199909 -0.0199909 0.2457036 0.2457036 0.3864808 0.3864808 0.4495985 0.4495985 0.4642831 0.4642831 0.5115315 0.5115315 0.5202300 0.5202300 0.5585807 0.5585807 0.6631031 0.6631031 0.7878142 0.7878142 0.8137700 0.8137700 0.8345189 0.8345189 1.0821274 1.0821274 1.1969859 1.1969859 1.2725058 1.2725058 1.3716729 1.3716729 1.3992388 1.3992388 1.5083312 1.5083312 1.5315435 1.5315435 1.5464686 1.5464686 1.7029558 1.7029558 1.7237914 1.7237914 1.8016985 1.8016985 1.8205746 1.8205746 1.8406390 1.8406390 1.9531715 1.9531715 1.9630714 1.9630714 1.9838041 1.9838041 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.18943 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141426 -6.5141426 -6.5141123 -6.5141123 -6.5119913 -6.5119913 -6.5116706 -6.5116706 -6.5045688 -6.5045688 -6.5045199 -6.5045199 -5.7618995 -5.7618995 -3.3040863 -3.3040863 -3.2771918 -3.2771918 -3.2564892 -3.2564892 -1.5141220 -1.5141220 -1.5096279 -1.5096279 -1.5074745 -1.5074745 -1.5059776 -1.5059776 -1.5032402 -1.5032402 -1.5026063 -1.5026063 -1.5023134 -1.5023134 -1.5017255 -1.5017255 -1.4989339 -1.4989339 -1.4969510 -1.4969510 -0.2257748 -0.2257748 -0.0201514 -0.0201514 0.2455094 0.2455094 0.3863855 0.3863855 0.4497016 0.4497016 0.4645528 0.4645528 0.5116087 0.5116087 0.5203217 0.5203217 0.5585662 0.5585662 0.6633698 0.6633698 0.7878209 0.7878209 0.8137400 0.8137400 0.8350772 0.8350772 1.0827400 1.0827400 1.1973276 1.1973276 1.2729587 1.2729587 1.3715452 1.3715452 1.3991612 1.3991612 1.5086430 1.5086430 1.5311744 1.5311744 1.5465451 1.5465451 1.7023259 1.7023259 1.7235665 1.7235665 1.8012950 1.8012950 1.8203854 1.8203854 1.8397950 1.8397950 1.9534314 1.9534314 1.9631976 1.9631976 1.9837446 1.9837446 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18888 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141424 -6.5141424 -6.5141120 -6.5141120 -6.5119913 -6.5119913 -6.5116706 -6.5116706 -6.5045689 -6.5045689 -6.5045200 -6.5045200 -5.7618996 -5.7618996 -3.3040844 -3.3040844 -3.2771920 -3.2771920 -3.2564894 -3.2564894 -1.5141316 -1.5141316 -1.5096229 -1.5096229 -1.5074887 -1.5074887 -1.5059733 -1.5059733 -1.5032367 -1.5032367 -1.5026036 -1.5026036 -1.5023150 -1.5023150 -1.5017265 -1.5017265 -1.4989346 -1.4989346 -1.4969515 -1.4969515 -0.2259900 -0.2259900 -0.0203116 -0.0203116 0.2453157 0.2453157 0.3862893 0.3862893 0.4498037 0.4498037 0.4648222 0.4648222 0.5116838 0.5116838 0.5204153 0.5204153 0.5585514 0.5585514 0.6636389 0.6636389 0.7878238 0.7878238 0.8137055 0.8137055 0.8356453 0.8356453 1.0833527 1.0833527 1.1976666 1.1976666 1.2734152 1.2734152 1.3714157 1.3714157 1.3990729 1.3990729 1.5089398 1.5089398 1.5308251 1.5308251 1.5466299 1.5466299 1.7016845 1.7016845 1.7233502 1.7233502 1.8008918 1.8008918 1.8201952 1.8201952 1.8389527 1.8389527 1.9536857 1.9536857 1.9633129 1.9633129 1.9836945 1.9836945 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.18833 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141422 -6.5141422 -6.5141117 -6.5141117 -6.5119913 -6.5119913 -6.5116706 -6.5116706 -6.5045689 -6.5045689 -6.5045200 -6.5045200 -5.7618997 -5.7618997 -3.3040824 -3.3040824 -3.2771922 -3.2771922 -3.2564895 -3.2564895 -1.5141411 -1.5141411 -1.5096179 -1.5096179 -1.5075030 -1.5075030 -1.5059691 -1.5059691 -1.5032333 -1.5032333 -1.5026010 -1.5026010 -1.5023165 -1.5023165 -1.5017275 -1.5017275 -1.4989353 -1.4989353 -1.4969519 -1.4969519 -0.2262047 -0.2262047 -0.0204714 -0.0204714 0.2451224 0.2451224 0.3861924 0.3861924 0.4499048 0.4499048 0.4650912 0.4650912 0.5117568 0.5117568 0.5205108 0.5205108 0.5585365 0.5585365 0.6639103 0.6639103 0.7878231 0.7878231 0.8136668 0.8136668 0.8362227 0.8362227 1.0839652 1.0839652 1.1980031 1.1980031 1.2738753 1.2738753 1.3712843 1.3712843 1.3989740 1.3989740 1.5092211 1.5092211 1.5304961 1.5304961 1.5467232 1.5467232 1.7010322 1.7010322 1.7231420 1.7231420 1.8004887 1.8004887 1.8200039 1.8200039 1.8381127 1.8381127 1.9539344 1.9539344 1.9634163 1.9634163 1.9836549 1.9836549 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18778 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141420 -6.5141420 -6.5141115 -6.5141115 -6.5119913 -6.5119913 -6.5116706 -6.5116706 -6.5045689 -6.5045689 -6.5045201 -6.5045201 -5.7618998 -5.7618998 -3.3040805 -3.3040805 -3.2771924 -3.2771924 -3.2564897 -3.2564897 -1.5141507 -1.5141507 -1.5096128 -1.5096128 -1.5075172 -1.5075172 -1.5059648 -1.5059648 -1.5032299 -1.5032299 -1.5025984 -1.5025984 -1.5023180 -1.5023180 -1.5017284 -1.5017284 -1.4989360 -1.4989360 -1.4969524 -1.4969524 -0.2264188 -0.2264188 -0.0206308 -0.0206308 0.2449295 0.2449295 0.3860947 0.3860947 0.4500050 0.4500050 0.4653598 0.4653598 0.5118277 0.5118277 0.5206082 0.5206082 0.5585213 0.5585213 0.6641841 0.6641841 0.7878189 0.7878189 0.8136242 0.8136242 0.8368091 0.8368091 1.0845777 1.0845777 1.1983371 1.1983371 1.2743391 1.2743391 1.3711511 1.3711511 1.3988642 1.3988642 1.5094864 1.5094864 1.5301877 1.5301877 1.5468250 1.5468250 1.7003697 1.7003697 1.7229412 1.7229412 1.8000854 1.8000854 1.8198113 1.8198113 1.8372753 1.8372753 1.9541771 1.9541771 1.9635070 1.9635070 1.9836267 1.9836267 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.18722 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141418 -6.5141418 -6.5141112 -6.5141112 -6.5119913 -6.5119913 -6.5116707 -6.5116707 -6.5045689 -6.5045689 -6.5045201 -6.5045201 -5.7619000 -5.7619000 -3.3040785 -3.3040785 -3.2771926 -3.2771926 -3.2564899 -3.2564899 -1.5141602 -1.5141602 -1.5096078 -1.5096078 -1.5075314 -1.5075314 -1.5059606 -1.5059606 -1.5032265 -1.5032265 -1.5025960 -1.5025960 -1.5023193 -1.5023193 -1.5017294 -1.5017294 -1.4989366 -1.4989366 -1.4969529 -1.4969529 -0.2266323 -0.2266323 -0.0207899 -0.0207899 0.2447371 0.2447371 0.3859963 0.3859963 0.4501042 0.4501042 0.4656279 0.4656279 0.5118966 0.5118966 0.5207075 0.5207075 0.5585059 0.5585059 0.6644603 0.6644603 0.7878114 0.7878114 0.8135779 0.8135779 0.8374039 0.8374039 1.0851900 1.0851900 1.1986686 1.1986686 1.2748065 1.2748065 1.3710160 1.3710160 1.3987437 1.3987437 1.5097352 1.5097352 1.5299003 1.5299003 1.5469356 1.5469356 1.6996975 1.6996975 1.7227473 1.7227473 1.7996819 1.7996819 1.8196171 1.8196171 1.8364412 1.8364412 1.9544135 1.9544135 1.9635839 1.9635839 1.9836108 1.9836108 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18667 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141416 -6.5141416 -6.5141109 -6.5141109 -6.5119914 -6.5119914 -6.5116707 -6.5116707 -6.5045689 -6.5045689 -6.5045202 -6.5045202 -5.7619001 -5.7619001 -3.3040766 -3.3040766 -3.2771927 -3.2771927 -3.2564900 -3.2564900 -1.5141697 -1.5141697 -1.5096028 -1.5096028 -1.5075455 -1.5075455 -1.5059563 -1.5059563 -1.5032232 -1.5032232 -1.5025936 -1.5025936 -1.5023206 -1.5023206 -1.5017303 -1.5017303 -1.4989373 -1.4989373 -1.4969534 -1.4969534 -0.2268452 -0.2268452 -0.0209486 -0.0209486 0.2445451 0.2445451 0.3858972 0.3858972 0.4502026 0.4502026 0.4658955 0.4658955 0.5119633 0.5119633 0.5208087 0.5208087 0.5584903 0.5584903 0.6647389 0.6647389 0.7878008 0.7878008 0.8135283 0.8135283 0.8380068 0.8380068 1.0858022 1.0858022 1.1989977 1.1989977 1.2752775 1.2752775 1.3708791 1.3708791 1.3986123 1.3986123 1.5099671 1.5099671 1.5296342 1.5296342 1.5470550 1.5470550 1.6990165 1.6990165 1.7225598 1.7225598 1.7992778 1.7992778 1.8194212 1.8194212 1.8356108 1.8356108 1.9546434 1.9546434 1.9636463 1.9636463 1.9836082 1.9836082 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18612 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141414 -6.5141414 -6.5141107 -6.5141107 -6.5119914 -6.5119914 -6.5116707 -6.5116707 -6.5045690 -6.5045690 -6.5045202 -6.5045202 -5.7619002 -5.7619002 -3.3040747 -3.3040747 -3.2771929 -3.2771929 -3.2564902 -3.2564902 -1.5141793 -1.5141793 -1.5095978 -1.5095978 -1.5075597 -1.5075597 -1.5059520 -1.5059520 -1.5032199 -1.5032199 -1.5025913 -1.5025913 -1.5023217 -1.5023217 -1.5017312 -1.5017312 -1.4989380 -1.4989380 -1.4969539 -1.4969539 -0.2270574 -0.2270574 -0.0211069 -0.0211069 0.2443535 0.2443535 0.3857974 0.3857974 0.4503001 0.4503001 0.4661625 0.4661625 0.5120279 0.5120279 0.5209118 0.5209118 0.5584744 0.5584744 0.6650199 0.6650199 0.7877871 0.7877871 0.8134754 0.8134754 0.8386174 0.8386174 1.0864143 1.0864143 1.1993244 1.1993244 1.2757520 1.2757520 1.3707404 1.3707404 1.3984699 1.3984699 1.5101818 1.5101818 1.5293895 1.5293895 1.5471835 1.5471835 1.6983272 1.6983272 1.7223782 1.7223782 1.7988731 1.7988731 1.8192232 1.8192232 1.8347847 1.8347847 1.9548663 1.9548663 1.9636935 1.9636935 1.9836197 1.9836197 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18557 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141412 -6.5141412 -6.5141104 -6.5141104 -6.5119914 -6.5119914 -6.5116708 -6.5116708 -6.5045690 -6.5045690 -6.5045203 -6.5045203 -5.7619003 -5.7619003 -3.3040727 -3.3040727 -3.2771931 -3.2771931 -3.2564903 -3.2564903 -1.5141888 -1.5141888 -1.5095928 -1.5095928 -1.5075738 -1.5075738 -1.5059478 -1.5059478 -1.5032166 -1.5032166 -1.5025890 -1.5025890 -1.5023228 -1.5023228 -1.5017321 -1.5017321 -1.4989386 -1.4989386 -1.4969543 -1.4969543 -0.2272691 -0.2272691 -0.0212649 -0.0212649 0.2441624 0.2441624 0.3856970 0.3856970 0.4503968 0.4503968 0.4664289 0.4664289 0.5120904 0.5120904 0.5210167 0.5210167 0.5584584 0.5584584 0.6653033 0.6653033 0.7877707 0.7877707 0.8134196 0.8134196 0.8392353 0.8392353 1.0870261 1.0870261 1.1996488 1.1996488 1.2762301 1.2762301 1.3705997 1.3705997 1.3983167 1.3983167 1.5103789 1.5103789 1.5291664 1.5291664 1.5473211 1.5473211 1.6976302 1.6976302 1.7222019 1.7222019 1.7984673 1.7984673 1.8190228 1.8190228 1.8339636 1.8339636 1.9550819 1.9550819 1.9637248 1.9637248 1.9836461 1.9836461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18502 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141411 -6.5141411 -6.5141102 -6.5141102 -6.5119914 -6.5119914 -6.5116708 -6.5116708 -6.5045690 -6.5045690 -6.5045203 -6.5045203 -5.7619004 -5.7619004 -3.3040708 -3.3040708 -3.2771933 -3.2771933 -3.2564905 -3.2564905 -1.5141983 -1.5141983 -1.5095878 -1.5095878 -1.5075879 -1.5075879 -1.5059435 -1.5059435 -1.5032133 -1.5032133 -1.5025869 -1.5025869 -1.5023237 -1.5023237 -1.5017329 -1.5017329 -1.4989393 -1.4989393 -1.4969548 -1.4969548 -0.2274802 -0.2274802 -0.0214226 -0.0214226 0.2439717 0.2439717 0.3855960 0.3855960 0.4504926 0.4504926 0.4666946 0.4666946 0.5121509 0.5121509 0.5211235 0.5211235 0.5584421 0.5584421 0.6655891 0.6655891 0.7877515 0.7877515 0.8133609 0.8133609 0.8398602 0.8398602 1.0876377 1.0876377 1.1999709 1.1999709 1.2767118 1.2767118 1.3704572 1.3704572 1.3981524 1.3981524 1.5105583 1.5105583 1.5289650 1.5289650 1.5474679 1.5474679 1.6969260 1.6969260 1.7220306 1.7220306 1.7980604 1.7980604 1.8188197 1.8188197 1.8331482 1.8331482 1.9552896 1.9552896 1.9637399 1.9637399 1.9836882 1.9836882 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18447 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141409 -6.5141409 -6.5141099 -6.5141099 -6.5119914 -6.5119914 -6.5116708 -6.5116708 -6.5045690 -6.5045690 -6.5045204 -6.5045204 -5.7619005 -5.7619005 -3.3040689 -3.3040689 -3.2771935 -3.2771935 -3.2564907 -3.2564907 -1.5142078 -1.5142078 -1.5095828 -1.5095828 -1.5076020 -1.5076020 -1.5059392 -1.5059392 -1.5032101 -1.5032101 -1.5025848 -1.5025848 -1.5023246 -1.5023246 -1.5017338 -1.5017338 -1.4989400 -1.4989400 -1.4969553 -1.4969553 -0.2276907 -0.2276907 -0.0215798 -0.0215798 0.2437814 0.2437814 0.3854944 0.3854944 0.4505877 0.4505877 0.4669596 0.4669596 0.5122092 0.5122092 0.5212321 0.5212321 0.5584256 0.5584256 0.6658774 0.6658774 0.7877297 0.7877297 0.8132998 0.8132998 0.8404918 0.8404918 1.0882491 1.0882491 1.2002907 1.2002907 1.2771969 1.2771969 1.3703127 1.3703127 1.3979773 1.3979773 1.5107199 1.5107199 1.5287852 1.5287852 1.5476240 1.5476240 1.6962153 1.6962153 1.7218638 1.7218638 1.7976520 1.7976520 1.8186134 1.8186134 1.8323392 1.8323392 1.9554888 1.9554888 1.9637385 1.9637385 1.9837465 1.9837465 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.18392 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141407 -6.5141407 -6.5141096 -6.5141096 -6.5119914 -6.5119914 -6.5116709 -6.5116709 -6.5045691 -6.5045691 -6.5045204 -6.5045204 -5.7619006 -5.7619006 -3.3040669 -3.3040669 -3.2771937 -3.2771937 -3.2564908 -3.2564908 -1.5142173 -1.5142173 -1.5095778 -1.5095778 -1.5076161 -1.5076161 -1.5059349 -1.5059349 -1.5032069 -1.5032069 -1.5025828 -1.5025828 -1.5023253 -1.5023253 -1.5017346 -1.5017346 -1.4989406 -1.4989406 -1.4969558 -1.4969558 -0.2279006 -0.2279006 -0.0217367 -0.0217367 0.2435916 0.2435916 0.3853922 0.3853922 0.4506821 0.4506821 0.4672239 0.4672239 0.5122655 0.5122655 0.5213426 0.5213426 0.5584090 0.5584090 0.6661680 0.6661680 0.7877055 0.7877055 0.8132362 0.8132362 0.8411298 0.8411298 1.0888601 1.0888601 1.2006083 1.2006083 1.2776855 1.2776855 1.3701662 1.3701662 1.3977912 1.3977912 1.5108637 1.5108637 1.5286269 1.5286269 1.5477895 1.5477895 1.6954985 1.6954985 1.7217011 1.7217011 1.7972420 1.7972420 1.8184035 1.8184035 1.8315374 1.8315374 1.9556789 1.9556789 1.9637206 1.9637206 1.9838217 1.9838217 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18337 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141405 -6.5141405 -6.5141094 -6.5141094 -6.5119914 -6.5119914 -6.5116709 -6.5116709 -6.5045691 -6.5045691 -6.5045205 -6.5045205 -5.7619007 -5.7619007 -3.3040650 -3.3040650 -3.2771938 -3.2771938 -3.2564910 -3.2564910 -1.5142268 -1.5142268 -1.5095728 -1.5095728 -1.5076301 -1.5076301 -1.5059307 -1.5059307 -1.5032038 -1.5032038 -1.5025809 -1.5025809 -1.5023260 -1.5023260 -1.5017354 -1.5017354 -1.4989413 -1.4989413 -1.4969562 -1.4969562 -0.2281099 -0.2281099 -0.0218932 -0.0218932 0.2434022 0.2434022 0.3852894 0.3852894 0.4507757 0.4507757 0.4674873 0.4674873 0.5123197 0.5123197 0.5214547 0.5214547 0.5583921 0.5583921 0.6664610 0.6664610 0.7876789 0.7876789 0.8131703 0.8131703 0.8417739 0.8417739 1.0894709 1.0894709 1.2009238 1.2009238 1.2781775 1.2781775 1.3700178 1.3700178 1.3975943 1.3975943 1.5109899 1.5109899 1.5284897 1.5284897 1.5479645 1.5479645 1.6947761 1.6947761 1.7215420 1.7215420 1.7968300 1.7968300 1.8181894 1.8181894 1.8307437 1.8307437 1.9558590 1.9558590 1.9636866 1.9636866 1.9839140 1.9839140 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18282 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141403 -6.5141403 -6.5141091 -6.5141091 -6.5119914 -6.5119914 -6.5116709 -6.5116709 -6.5045691 -6.5045691 -6.5045205 -6.5045205 -5.7619008 -5.7619008 -3.3040631 -3.3040631 -3.2771940 -3.2771940 -3.2564911 -3.2564911 -1.5142362 -1.5142362 -1.5095679 -1.5095679 -1.5076442 -1.5076442 -1.5059264 -1.5059264 -1.5032007 -1.5032007 -1.5025791 -1.5025791 -1.5023265 -1.5023265 -1.5017362 -1.5017362 -1.4989419 -1.4989419 -1.4969567 -1.4969567 -0.2283186 -0.2283186 -0.0220493 -0.0220493 0.2432133 0.2432133 0.3851860 0.3851860 0.4508686 0.4508686 0.4677500 0.4677500 0.5123719 0.5123719 0.5215687 0.5215687 0.5583750 0.5583750 0.6667565 0.6667565 0.7876501 0.7876501 0.8131024 0.8131024 0.8424238 0.8424238 1.0900812 1.0900812 1.2012371 1.2012371 1.2786729 1.2786729 1.3698673 1.3698673 1.3973865 1.3973865 1.5110986 1.5110986 1.5283734 1.5283734 1.5481491 1.5481491 1.6940486 1.6940486 1.7213863 1.7213863 1.7964159 1.7964159 1.8179705 1.8179705 1.8299591 1.8299591 1.9560282 1.9560282 1.9636369 1.9636369 1.9840239 1.9840239 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18227 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141401 -6.5141401 -6.5141088 -6.5141088 -6.5119914 -6.5119914 -6.5116709 -6.5116709 -6.5045691 -6.5045691 -6.5045205 -6.5045205 -5.7619009 -5.7619009 -3.3040612 -3.3040612 -3.2771942 -3.2771942 -3.2564913 -3.2564913 -1.5142457 -1.5142457 -1.5095629 -1.5095629 -1.5076582 -1.5076582 -1.5059221 -1.5059221 -1.5031976 -1.5031976 -1.5025774 -1.5025774 -1.5023269 -1.5023269 -1.5017370 -1.5017370 -1.4989426 -1.4989426 -1.4969572 -1.4969572 -0.2285267 -0.2285267 -0.0222051 -0.0222051 0.2430248 0.2430248 0.3850822 0.3850822 0.4509608 0.4509608 0.4680118 0.4680118 0.5124220 0.5124220 0.5216843 0.5216843 0.5583577 0.5583577 0.6670543 0.6670543 0.7876192 0.7876192 0.8130325 0.8130325 0.8430793 0.8430793 1.0906912 1.0906912 1.2015484 1.2015484 1.2791717 1.2791717 1.3697147 1.3697147 1.3971679 1.3971679 1.5111903 1.5111903 1.5282774 1.5282774 1.5483432 1.5483432 1.6933165 1.6933165 1.7212336 1.7212336 1.7959993 1.7959993 1.8177460 1.8177460 1.8291846 1.8291846 1.9561853 1.9561853 1.9635724 1.9635724 1.9841515 1.9841515 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18172 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141399 -6.5141399 -6.5141086 -6.5141086 -6.5119914 -6.5119914 -6.5116710 -6.5116710 -6.5045692 -6.5045692 -6.5045206 -6.5045206 -5.7619010 -5.7619010 -3.3040593 -3.3040593 -3.2771944 -3.2771944 -3.2564914 -3.2564914 -1.5142551 -1.5142551 -1.5095579 -1.5095579 -1.5076722 -1.5076722 -1.5059179 -1.5059179 -1.5031946 -1.5031946 -1.5025758 -1.5025758 -1.5023272 -1.5023272 -1.5017377 -1.5017377 -1.4989432 -1.4989432 -1.4969576 -1.4969576 -0.2287342 -0.2287342 -0.0223605 -0.0223605 0.2428368 0.2428368 0.3849778 0.3849778 0.4510523 0.4510523 0.4682726 0.4682726 0.5124702 0.5124702 0.5218017 0.5218017 0.5583402 0.5583402 0.6673546 0.6673546 0.7875862 0.7875862 0.8129608 0.8129608 0.8437402 0.8437402 1.0913008 1.0913008 1.2018576 1.2018576 1.2796739 1.2796739 1.3695599 1.3695599 1.3969387 1.3969387 1.5112655 1.5112655 1.5282011 1.5282011 1.5485469 1.5485469 1.6925802 1.6925802 1.7210835 1.7210835 1.7955799 1.7955799 1.8175151 1.8175151 1.8284215 1.8284215 1.9563289 1.9563289 1.9634943 1.9634943 1.9842967 1.9842967 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18117 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141397 -6.5141397 -6.5141083 -6.5141083 -6.5119914 -6.5119914 -6.5116710 -6.5116710 -6.5045692 -6.5045692 -6.5045206 -6.5045206 -5.7619011 -5.7619011 -3.3040574 -3.3040574 -3.2771946 -3.2771946 -3.2564916 -3.2564916 -1.5142646 -1.5142646 -1.5095530 -1.5095530 -1.5076861 -1.5076861 -1.5059136 -1.5059136 -1.5031915 -1.5031915 -1.5025743 -1.5025743 -1.5023274 -1.5023274 -1.5017385 -1.5017385 -1.4989439 -1.4989439 -1.4969581 -1.4969581 -0.2289412 -0.2289412 -0.0225155 -0.0225155 0.2426492 0.2426492 0.3848730 0.3848730 0.4511432 0.4511432 0.4685326 0.4685326 0.5125164 0.5125164 0.5219207 0.5219207 0.5583225 0.5583225 0.6676573 0.6676573 0.7875514 0.7875514 0.8128874 0.8128874 0.8444061 0.8444061 1.0919099 1.0919099 1.2021649 1.2021649 1.2801794 1.2801794 1.3694030 1.3694030 1.3966988 1.3966988 1.5113247 1.5113247 1.5281439 1.5281439 1.5487602 1.5487602 1.6918401 1.6918401 1.7209357 1.7209357 1.7951574 1.7951574 1.8172769 1.8172769 1.8276711 1.8276711 1.9564575 1.9564575 1.9634043 1.9634043 1.9844596 1.9844596 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.18062 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141395 -6.5141395 -6.5141081 -6.5141081 -6.5119915 -6.5119915 -6.5116710 -6.5116710 -6.5045692 -6.5045692 -6.5045207 -6.5045207 -5.7619013 -5.7619013 -3.3040554 -3.3040554 -3.2771947 -3.2771947 -3.2564918 -3.2564918 -1.5142740 -1.5142740 -1.5095480 -1.5095480 -1.5077001 -1.5077001 -1.5059093 -1.5059093 -1.5031886 -1.5031886 -1.5025728 -1.5025728 -1.5023275 -1.5023275 -1.5017392 -1.5017392 -1.4989445 -1.4989445 -1.4969585 -1.4969585 -0.2291475 -0.2291475 -0.0226702 -0.0226702 0.2424621 0.2424621 0.3847677 0.3847677 0.4512335 0.4512335 0.4687916 0.4687916 0.5125606 0.5125606 0.5220413 0.5220413 0.5583045 0.5583045 0.6679624 0.6679624 0.7875147 0.7875147 0.8128124 0.8128124 0.8450770 0.8450770 1.0925185 1.0925185 1.2024703 1.2024703 1.2806881 1.2806881 1.3692437 1.3692437 1.3964485 1.3964485 1.5113686 1.5113686 1.5281049 1.5281049 1.5489832 1.5489832 1.6910966 1.6910966 1.7207900 1.7207900 1.7947316 1.7947316 1.8170303 1.8170303 1.8269348 1.8269348 1.9565691 1.9565691 1.9633043 1.9633043 1.9846399 1.9846399 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.18007 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141393 -6.5141393 -6.5141078 -6.5141078 -6.5119915 -6.5119915 -6.5116711 -6.5116711 -6.5045692 -6.5045692 -6.5045207 -6.5045207 -5.7619014 -5.7619014 -3.3040535 -3.3040535 -3.2771949 -3.2771949 -3.2564919 -3.2564919 -1.5142834 -1.5142834 -1.5095431 -1.5095431 -1.5077140 -1.5077140 -1.5059051 -1.5059051 -1.5031856 -1.5031856 -1.5025715 -1.5025715 -1.5023275 -1.5023275 -1.5017399 -1.5017399 -1.4989452 -1.4989452 -1.4969590 -1.4969590 -0.2293532 -0.2293532 -0.0228244 -0.0228244 0.2422754 0.2422754 0.3846619 0.3846619 0.4513232 0.4513232 0.4690496 0.4690496 0.5126029 0.5126029 0.5221634 0.5221634 0.5582864 0.5582864 0.6682700 0.6682700 0.7874764 0.7874764 0.8127359 0.8127359 0.8457526 0.8457526 1.0931267 1.0931267 1.2027739 1.2027739 1.2812001 1.2812001 1.3690822 1.3690822 1.3961878 1.3961878 1.5113979 1.5113979 1.5280834 1.5280834 1.5492157 1.5492157 1.6903501 1.6903501 1.7206461 1.7206461 1.7943022 1.7943022 1.8167740 1.8167740 1.8262143 1.8262143 1.9566616 1.9566616 1.9631968 1.9631968 1.9848374 1.9848374 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17952 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141391 -6.5141391 -6.5141075 -6.5141075 -6.5119915 -6.5119915 -6.5116711 -6.5116711 -6.5045693 -6.5045693 -6.5045208 -6.5045208 -5.7619015 -5.7619015 -3.3040516 -3.3040516 -3.2771951 -3.2771951 -3.2564921 -3.2564921 -1.5142929 -1.5142929 -1.5095381 -1.5095381 -1.5077279 -1.5077279 -1.5059008 -1.5059008 -1.5031827 -1.5031827 -1.5025702 -1.5025702 -1.5023273 -1.5023273 -1.5017406 -1.5017406 -1.4989458 -1.4989458 -1.4969595 -1.4969595 -0.2295583 -0.2295583 -0.0229783 -0.0229783 0.2420892 0.2420892 0.3845557 0.3845557 0.4514123 0.4514123 0.4693066 0.4693066 0.5126434 0.5126434 0.5222871 0.5222871 0.5582681 0.5582681 0.6685800 0.6685800 0.7874364 0.7874364 0.8126581 0.8126581 0.8464327 0.8464327 1.0937342 1.0937342 1.2030756 1.2030756 1.2817153 1.2817153 1.3689182 1.3689182 1.3959168 1.3959168 1.5114136 1.5114136 1.5280782 1.5280782 1.5494577 1.5494577 1.6896009 1.6896009 1.7205037 1.7205037 1.7938688 1.7938688 1.8165067 1.8165067 1.8255112 1.8255112 1.9567324 1.9567324 1.9630846 1.9630846 1.9850516 1.9850516 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17896 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141389 -6.5141389 -6.5141073 -6.5141073 -6.5119915 -6.5119915 -6.5116711 -6.5116711 -6.5045693 -6.5045693 -6.5045208 -6.5045208 -5.7619016 -5.7619016 -3.3040497 -3.3040497 -3.2771953 -3.2771953 -3.2564922 -3.2564922 -1.5143023 -1.5143023 -1.5095332 -1.5095332 -1.5077418 -1.5077418 -1.5058965 -1.5058965 -1.5031799 -1.5031799 -1.5025690 -1.5025690 -1.5023271 -1.5023271 -1.5017412 -1.5017412 -1.4989465 -1.4989465 -1.4969599 -1.4969599 -0.2297628 -0.2297628 -0.0231318 -0.0231318 0.2419034 0.2419034 0.3844491 0.3844491 0.4515008 0.4515008 0.4695626 0.4695626 0.5126819 0.5126819 0.5224123 0.5224123 0.5582496 0.5582496 0.6688923 0.6688923 0.7873948 0.7873948 0.8125789 0.8125789 0.8471171 0.8471171 1.0943412 1.0943412 1.2033756 1.2033756 1.2822337 1.2822337 1.3687517 1.3687517 1.3956358 1.3956358 1.5114164 1.5114164 1.5280886 1.5280886 1.5497092 1.5497092 1.6888495 1.6888495 1.7203626 1.7203626 1.7934311 1.7934311 1.8162269 1.8162269 1.8248275 1.8248275 1.9567788 1.9567788 1.9629708 1.9629708 1.9852821 1.9852821 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17841 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141387 -6.5141387 -6.5141070 -6.5141070 -6.5119915 -6.5119915 -6.5116711 -6.5116711 -6.5045693 -6.5045693 -6.5045209 -6.5045209 -5.7619017 -5.7619017 -3.3040478 -3.3040478 -3.2771955 -3.2771955 -3.2564924 -3.2564924 -1.5143116 -1.5143116 -1.5095283 -1.5095283 -1.5077556 -1.5077556 -1.5058922 -1.5058922 -1.5031770 -1.5031770 -1.5025679 -1.5025679 -1.5023267 -1.5023267 -1.5017419 -1.5017419 -1.4989471 -1.4989471 -1.4969604 -1.4969604 -0.2299667 -0.2299667 -0.0232850 -0.0232850 0.2417181 0.2417181 0.3843421 0.3843421 0.4515888 0.4515888 0.4698175 0.4698175 0.5127187 0.5127187 0.5225389 0.5225389 0.5582309 0.5582309 0.6692071 0.6692071 0.7873518 0.7873518 0.8124986 0.8124986 0.8478058 0.8478058 1.0949476 1.0949476 1.2036740 1.2036740 1.2827552 1.2827552 1.3685826 1.3685826 1.3953448 1.3953448 1.5114073 1.5114073 1.5281135 1.5281135 1.5499701 1.5499701 1.6880960 1.6880960 1.7202225 1.7202225 1.7929888 1.7929888 1.8159331 1.8159331 1.8241651 1.8241651 1.9567978 1.9567978 1.9628591 1.9628591 1.9855284 1.9855284 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17786 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141386 -6.5141386 -6.5141068 -6.5141068 -6.5119915 -6.5119915 -6.5116712 -6.5116712 -6.5045693 -6.5045693 -6.5045209 -6.5045209 -5.7619018 -5.7619018 -3.3040459 -3.3040459 -3.2771956 -3.2771956 -3.2564925 -3.2564925 -1.5143210 -1.5143210 -1.5095234 -1.5095234 -1.5077695 -1.5077695 -1.5058880 -1.5058880 -1.5031743 -1.5031743 -1.5025669 -1.5025669 -1.5023262 -1.5023262 -1.5017425 -1.5017425 -1.4989477 -1.4989477 -1.4969608 -1.4969608 -0.2301700 -0.2301700 -0.0234377 -0.0234377 0.2415332 0.2415332 0.3842346 0.3842346 0.4516762 0.4516762 0.4700713 0.4700713 0.5127536 0.5127536 0.5226669 0.5226669 0.5582119 0.5582119 0.6695244 0.6695244 0.7873074 0.7873074 0.8124171 0.8124171 0.8484984 0.8484984 1.0955533 1.0955533 1.2039707 1.2039707 1.2832798 1.2832798 1.3684109 1.3684109 1.3950442 1.3950442 1.5113872 1.5113872 1.5281520 1.5281520 1.5502403 1.5502403 1.6873409 1.6873409 1.7200833 1.7200833 1.7925416 1.7925416 1.8156237 1.8156237 1.8235260 1.8235260 1.9567863 1.9567863 1.9627530 1.9627530 1.9857899 1.9857899 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17731 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141384 -6.5141384 -6.5141065 -6.5141065 -6.5119915 -6.5119915 -6.5116712 -6.5116712 -6.5045694 -6.5045694 -6.5045209 -6.5045209 -5.7619019 -5.7619019 -3.3040441 -3.3040441 -3.2771958 -3.2771958 -3.2564927 -3.2564927 -1.5143304 -1.5143304 -1.5095185 -1.5095185 -1.5077833 -1.5077833 -1.5058837 -1.5058837 -1.5031715 -1.5031715 -1.5025660 -1.5025660 -1.5023256 -1.5023256 -1.5017431 -1.5017431 -1.4989484 -1.4989484 -1.4969613 -1.4969613 -0.2303727 -0.2303727 -0.0235901 -0.0235901 0.2413488 0.2413488 0.3841269 0.3841269 0.4517631 0.4517631 0.4703240 0.4703240 0.5127868 0.5127868 0.5227963 0.5227963 0.5581928 0.5581928 0.6698440 0.6698440 0.7872617 0.7872617 0.8123346 0.8123346 0.8491949 0.8491949 1.0961583 1.0961583 1.2042658 1.2042658 1.2838074 1.2838074 1.3682363 1.3682363 1.3947340 1.3947340 1.5113570 1.5113570 1.5282029 1.5282029 1.5505198 1.5505198 1.6865844 1.6865844 1.7199447 1.7199447 1.7920891 1.7920891 1.8152969 1.8152969 1.8229124 1.8229124 1.9567413 1.9567413 1.9626562 1.9626562 1.9860659 1.9860659 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 98 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)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17676 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141382 -6.5141382 -6.5141062 -6.5141062 -6.5119915 -6.5119915 -6.5116712 -6.5116712 -6.5045694 -6.5045694 -6.5045210 -6.5045210 -5.7619020 -5.7619020 -3.3040422 -3.3040422 -3.2771960 -3.2771960 -3.2564928 -3.2564928 -1.5143398 -1.5143398 -1.5095136 -1.5095136 -1.5077970 -1.5077970 -1.5058795 -1.5058795 -1.5031688 -1.5031688 -1.5025652 -1.5025652 -1.5023249 -1.5023249 -1.5017437 -1.5017437 -1.4989490 -1.4989490 -1.4969617 -1.4969617 -0.2305748 -0.2305748 -0.0237421 -0.0237421 0.2411649 0.2411649 0.3840188 0.3840188 0.4518495 0.4518495 0.4705756 0.4705756 0.5128182 0.5128182 0.5229269 0.5229269 0.5581735 0.5581735 0.6701660 0.6701660 0.7872148 0.7872148 0.8122511 0.8122511 0.8498952 0.8498952 1.0967626 1.0967626 1.2045594 1.2045594 1.2843381 1.2843381 1.3680589 1.3680589 1.3944145 1.3944145 1.5113177 1.5113177 1.5282654 1.5282654 1.5508083 1.5508083 1.6858269 1.6858269 1.7198065 1.7198065 1.7916310 1.7916310 1.8149514 1.8149514 1.8223259 1.8223259 1.9566602 1.9566602 1.9625718 1.9625718 1.9863558 1.9863558 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 98 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)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17621 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141380 -6.5141380 -6.5141060 -6.5141060 -6.5119915 -6.5119915 -6.5116712 -6.5116712 -6.5045694 -6.5045694 -6.5045210 -6.5045210 -5.7619021 -5.7619021 -3.3040403 -3.3040403 -3.2771962 -3.2771962 -3.2564930 -3.2564930 -1.5143491 -1.5143491 -1.5095087 -1.5095087 -1.5078108 -1.5078108 -1.5058752 -1.5058752 -1.5031661 -1.5031661 -1.5025644 -1.5025644 -1.5023241 -1.5023241 -1.5017443 -1.5017443 -1.4989496 -1.4989496 -1.4969622 -1.4969622 -0.2307763 -0.2307763 -0.0238936 -0.0238936 0.2409814 0.2409814 0.3839103 0.3839103 0.4519354 0.4519354 0.4708260 0.4708260 0.5128480 0.5128480 0.5230588 0.5230588 0.5581540 0.5581540 0.6704905 0.6704905 0.7871667 0.7871667 0.8121666 0.8121666 0.8505990 0.8505990 1.0973661 1.0973661 1.2048515 1.2048515 1.2848717 1.2848717 1.3678784 1.3678784 1.3940859 1.3940859 1.5112701 1.5112701 1.5283385 1.5283385 1.5511057 1.5511057 1.6850686 1.6850686 1.7196686 1.7196686 1.7911670 1.7911670 1.8145859 1.8145859 1.8217684 1.8217684 1.9565409 1.9565409 1.9625027 1.9625027 1.9866590 1.9866590 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17566 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141378 -6.5141057 -6.5141057 -6.5119915 -6.5119915 -6.5116713 -6.5116713 -6.5045694 -6.5045694 -6.5045211 -6.5045211 -5.7619022 -5.7619022 -3.3040384 -3.3040384 -3.2771963 -3.2771963 -3.2564932 -3.2564932 -1.5143584 -1.5143584 -1.5095038 -1.5095038 -1.5078245 -1.5078245 -1.5058709 -1.5058709 -1.5031635 -1.5031635 -1.5025637 -1.5025637 -1.5023231 -1.5023231 -1.5017448 -1.5017448 -1.4989503 -1.4989503 -1.4969626 -1.4969626 -0.2309771 -0.2309771 -0.0240449 -0.0240449 0.2407984 0.2407984 0.3838015 0.3838015 0.4520208 0.4520208 0.4710753 0.4710753 0.5128761 0.5128761 0.5231919 0.5231919 0.5581343 0.5581343 0.6708174 0.6708174 0.7871175 0.7871175 0.8120814 0.8120814 0.8513063 0.8513063 1.0979689 1.0979689 1.2051423 1.2051423 1.2854083 1.2854083 1.3676948 1.3676948 1.3937485 1.3937485 1.5112151 1.5112151 1.5284213 1.5284213 1.5514120 1.5514120 1.6843098 1.6843098 1.7195307 1.7195307 1.7906968 1.7906968 1.8141996 1.8141996 1.8212409 1.8212409 1.9563822 1.9563822 1.9624508 1.9624508 1.9869748 1.9869748 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17511 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141376 -6.5141376 -6.5141055 -6.5141055 -6.5119915 -6.5119915 -6.5116713 -6.5116713 -6.5045695 -6.5045695 -6.5045211 -6.5045211 -5.7619023 -5.7619023 -3.3040365 -3.3040365 -3.2771965 -3.2771965 -3.2564933 -3.2564933 -1.5143678 -1.5143678 -1.5094989 -1.5094989 -1.5078382 -1.5078382 -1.5058667 -1.5058667 -1.5031609 -1.5031609 -1.5025631 -1.5025631 -1.5023221 -1.5023221 -1.5017454 -1.5017454 -1.4989509 -1.4989509 -1.4969631 -1.4969631 -0.2311774 -0.2311774 -0.0241957 -0.0241957 0.2406159 0.2406159 0.3836924 0.3836924 0.4521058 0.4521058 0.4713234 0.4713234 0.5129025 0.5129025 0.5233262 0.5233262 0.5581144 0.5581144 0.6711466 0.6711466 0.7870673 0.7870673 0.8119953 0.8119953 0.8520169 0.8520169 1.0985708 1.0985708 1.2054317 1.2054317 1.2859477 1.2859477 1.3675079 1.3675079 1.3934026 1.3934026 1.5111535 1.5111535 1.5285129 1.5285129 1.5517268 1.5517268 1.6835508 1.6835508 1.7193927 1.7193927 1.7902199 1.7902199 1.8137922 1.8137922 1.8207442 1.8207442 1.9561838 1.9561838 1.9624171 1.9624171 1.9873024 1.9873024 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17456 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141374 -6.5141374 -6.5141052 -6.5141052 -6.5119915 -6.5119915 -6.5116713 -6.5116713 -6.5045695 -6.5045695 -6.5045211 -6.5045211 -5.7619024 -5.7619024 -3.3040347 -3.3040347 -3.2771967 -3.2771967 -3.2564935 -3.2564935 -1.5143771 -1.5143771 -1.5094940 -1.5094940 -1.5078519 -1.5078519 -1.5058624 -1.5058624 -1.5031584 -1.5031584 -1.5025626 -1.5025626 -1.5023210 -1.5023210 -1.5017459 -1.5017459 -1.4989515 -1.4989515 -1.4969635 -1.4969635 -0.2313771 -0.2313771 -0.0243461 -0.0243461 0.2404338 0.2404338 0.3835830 0.3835830 0.4521903 0.4521903 0.4715703 0.4715703 0.5129274 0.5129274 0.5234616 0.5234616 0.5580943 0.5580943 0.6714783 0.6714783 0.7870161 0.7870161 0.8119085 0.8119085 0.8527308 0.8527308 1.0991718 1.0991718 1.2057199 1.2057199 1.2864900 1.2864900 1.3673175 1.3673175 1.3930483 1.3930483 1.5110860 1.5110860 1.5286126 1.5286126 1.5520502 1.5520502 1.6827919 1.6827919 1.7192544 1.7192544 1.7897362 1.7897362 1.8133641 1.8133641 1.8202784 1.8202784 1.9559462 1.9559462 1.9624017 1.9624017 1.9876414 1.9876414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.17401 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141376 -6.5141376 -6.5141056 -6.5141056 -6.5119918 -6.5119918 -6.5116730 -6.5116730 -6.5045719 -6.5045719 -6.5045232 -6.5045232 -5.7619025 -5.7619025 -3.3040330 -3.3040330 -3.2771972 -3.2771972 -3.2564944 -3.2564944 -1.5143934 -1.5143934 -1.5094936 -1.5094936 -1.5078660 -1.5078660 -1.5058652 -1.5058652 -1.5031787 -1.5031787 -1.5025743 -1.5025743 -1.5023230 -1.5023230 -1.5017492 -1.5017492 -1.4990105 -1.4990105 -1.4969706 -1.4969706 -0.2315763 -0.2315763 -0.0244962 -0.0244962 0.2402517 0.2402517 0.3834719 0.3834719 0.4522743 0.4522743 0.4718157 0.4718157 0.5129503 0.5129503 0.5235975 0.5235975 0.5580644 0.5580644 0.6718109 0.6718109 0.7869636 0.7869636 0.8118183 0.8118183 0.8534475 0.8534475 1.0997720 1.0997720 1.2060068 1.2060068 1.2870285 1.2870285 1.3671220 1.3671220 1.3926839 1.3926839 1.5110115 1.5110115 1.5287046 1.5287046 1.5523816 1.5523816 1.6820273 1.6820273 1.7191026 1.7191026 1.7892422 1.7892422 1.8128827 1.8128827 1.8198411 1.8198411 1.9556572 1.9556572 1.9623991 1.9623991 1.9879719 1.9879719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.17346 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141374 -6.5141374 -6.5141054 -6.5141054 -6.5119918 -6.5119918 -6.5116731 -6.5116731 -6.5045719 -6.5045719 -6.5045232 -6.5045232 -5.7619026 -5.7619026 -3.3040312 -3.3040312 -3.2771974 -3.2771974 -3.2564945 -3.2564945 -1.5144027 -1.5144027 -1.5094887 -1.5094887 -1.5078797 -1.5078797 -1.5058609 -1.5058609 -1.5031764 -1.5031764 -1.5025736 -1.5025736 -1.5023219 -1.5023219 -1.5017497 -1.5017497 -1.4990112 -1.4990112 -1.4969711 -1.4969711 -0.2317748 -0.2317748 -0.0246458 -0.0246458 0.2400706 0.2400706 0.3833620 0.3833620 0.4523579 0.4523579 0.4720601 0.4720601 0.5129721 0.5129721 0.5237350 0.5237350 0.5580439 0.5580439 0.6721474 0.6721474 0.7869106 0.7869106 0.8117301 0.8117301 0.8541675 0.8541675 1.1003712 1.1003712 1.2062926 1.2062926 1.2875763 1.2875763 1.3669243 1.3669243 1.3923140 1.3923140 1.5109342 1.5109342 1.5288182 1.5288182 1.5527213 1.5527213 1.6812692 1.6812692 1.7189633 1.7189633 1.7887439 1.7887439 1.8124167 1.8124167 1.8194342 1.8194342 1.9553451 1.9553451 1.9624183 1.9624183 1.9883316 1.9883316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17291 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141372 -6.5141372 -6.5141051 -6.5141051 -6.5119918 -6.5119918 -6.5116731 -6.5116731 -6.5045719 -6.5045719 -6.5045233 -6.5045233 -5.7619027 -5.7619027 -3.3040293 -3.3040293 -3.2771976 -3.2771976 -3.2564947 -3.2564947 -1.5144120 -1.5144120 -1.5094839 -1.5094839 -1.5078933 -1.5078933 -1.5058567 -1.5058567 -1.5031741 -1.5031741 -1.5025730 -1.5025730 -1.5023206 -1.5023206 -1.5017502 -1.5017502 -1.4990119 -1.4990119 -1.4969715 -1.4969715 -0.2319727 -0.2319727 -0.0247951 -0.0247951 0.2398899 0.2398899 0.3832518 0.3832518 0.4524411 0.4524411 0.4723033 0.4723033 0.5129924 0.5129924 0.5238734 0.5238734 0.5580232 0.5580232 0.6724863 0.6724863 0.7868568 0.7868568 0.8116414 0.8116414 0.8548904 0.8548904 1.1009694 1.1009694 1.2065773 1.2065773 1.2881269 1.2881269 1.3667228 1.3667228 1.3919367 1.3919367 1.5108530 1.5108530 1.5289378 1.5289378 1.5530689 1.5530689 1.6805118 1.6805118 1.7188233 1.7188233 1.7882379 1.7882379 1.8119345 1.8119345 1.8190548 1.8190548 1.9549995 1.9549995 1.9624522 1.9624522 1.9887007 1.9887007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.17236 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141370 -6.5141370 -6.5141049 -6.5141049 -6.5119919 -6.5119919 -6.5116731 -6.5116731 -6.5045720 -6.5045720 -6.5045233 -6.5045233 -5.7619029 -5.7619029 -3.3040274 -3.3040274 -3.2771977 -3.2771977 -3.2564948 -3.2564948 -1.5144213 -1.5144213 -1.5094790 -1.5094790 -1.5079069 -1.5079069 -1.5058524 -1.5058524 -1.5031719 -1.5031719 -1.5025723 -1.5025723 -1.5023193 -1.5023193 -1.5017507 -1.5017507 -1.4990125 -1.4990125 -1.4969720 -1.4969720 -0.2321699 -0.2321699 -0.0249439 -0.0249439 0.2397097 0.2397097 0.3831414 0.3831414 0.4525239 0.4525239 0.4725452 0.4725452 0.5130113 0.5130113 0.5240127 0.5240127 0.5580024 0.5580024 0.6728276 0.6728276 0.7868023 0.7868023 0.8115521 0.8115521 0.8556161 0.8556161 1.1015666 1.1015666 1.2068610 1.2068610 1.2886801 1.2886801 1.3665171 1.3665171 1.3915525 1.3915525 1.5107685 1.5107685 1.5290628 1.5290628 1.5534241 1.5534241 1.6797555 1.6797555 1.7186824 1.7186824 1.7877238 1.7877238 1.8114383 1.8114383 1.8187009 1.8187009 1.9546227 1.9546227 1.9624991 1.9624991 1.9890786 1.9890786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.17181 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141369 -6.5141369 -6.5141046 -6.5141046 -6.5119919 -6.5119919 -6.5116731 -6.5116731 -6.5045720 -6.5045720 -6.5045233 -6.5045233 -5.7619030 -5.7619030 -3.3040256 -3.3040256 -3.2771979 -3.2771979 -3.2564950 -3.2564950 -1.5144306 -1.5144306 -1.5094742 -1.5094742 -1.5079204 -1.5079204 -1.5058482 -1.5058482 -1.5031697 -1.5031697 -1.5025718 -1.5025718 -1.5023178 -1.5023178 -1.5017511 -1.5017511 -1.4990132 -1.4990132 -1.4969725 -1.4969725 -0.2323666 -0.2323666 -0.0250924 -0.0250924 0.2395300 0.2395300 0.3830307 0.3830307 0.4526062 0.4526062 0.4727859 0.4727859 0.5130288 0.5130288 0.5241529 0.5241529 0.5579813 0.5579813 0.6731712 0.6731712 0.7867470 0.7867470 0.8114623 0.8114623 0.8563445 0.8563445 1.1021628 1.1021628 1.2071437 1.2071437 1.2892359 1.2892359 1.3663072 1.3663072 1.3911615 1.3911615 1.5106811 1.5106811 1.5291925 1.5291925 1.5537867 1.5537867 1.6790005 1.6790005 1.7185405 1.7185405 1.7872015 1.7872015 1.8109306 1.8109306 1.8183704 1.8183704 1.9542173 1.9542173 1.9625572 1.9625572 1.9894646 1.9894646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.17126 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141367 -6.5141367 -6.5141043 -6.5141043 -6.5119919 -6.5119919 -6.5116732 -6.5116732 -6.5045720 -6.5045720 -6.5045234 -6.5045234 -5.7619031 -5.7619031 -3.3040237 -3.3040237 -3.2771981 -3.2771981 -3.2564951 -3.2564951 -1.5144398 -1.5144398 -1.5094694 -1.5094694 -1.5079340 -1.5079340 -1.5058439 -1.5058439 -1.5031675 -1.5031675 -1.5025713 -1.5025713 -1.5023163 -1.5023163 -1.5017516 -1.5017516 -1.4990139 -1.4990139 -1.4969729 -1.4969729 -0.2325626 -0.2325626 -0.0252405 -0.0252405 0.2393508 0.2393508 0.3829199 0.3829199 0.4526882 0.4526882 0.4730253 0.4730253 0.5130448 0.5130448 0.5242940 0.5242940 0.5579601 0.5579601 0.6735172 0.6735172 0.7866911 0.7866911 0.8113720 0.8113720 0.8570756 0.8570756 1.1027579 1.1027579 1.2074255 1.2074255 1.2897943 1.2897943 1.3660927 1.3660927 1.3907643 1.3907643 1.5105913 1.5105913 1.5293266 1.5293266 1.5541566 1.5541566 1.6782470 1.6782470 1.7183973 1.7183973 1.7866707 1.7866707 1.8104140 1.8104140 1.8180610 1.8180610 1.9537856 1.9537856 1.9626248 1.9626248 1.9898583 1.9898583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.17070 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141365 -6.5141365 -6.5141041 -6.5141041 -6.5119919 -6.5119919 -6.5116732 -6.5116732 -6.5045721 -6.5045721 -6.5045234 -6.5045234 -5.7619032 -5.7619032 -3.3040219 -3.3040219 -3.2771983 -3.2771983 -3.2564953 -3.2564953 -1.5144491 -1.5144491 -1.5094645 -1.5094645 -1.5079475 -1.5079475 -1.5058397 -1.5058397 -1.5031654 -1.5031654 -1.5025709 -1.5025709 -1.5023147 -1.5023147 -1.5017520 -1.5017520 -1.4990146 -1.4990146 -1.4969734 -1.4969734 -0.2327581 -0.2327581 -0.0253882 -0.0253882 0.2391720 0.2391720 0.3828088 0.3828088 0.4527698 0.4527698 0.4732634 0.4732634 0.5130595 0.5130595 0.5244358 0.5244358 0.5579387 0.5579387 0.6738656 0.6738656 0.7866346 0.7866346 0.8112813 0.8112813 0.8578092 0.8578092 1.1033518 1.1033518 1.2077065 1.2077065 1.2903552 1.2903552 1.3658736 1.3658736 1.3903612 1.3903612 1.5104994 1.5104994 1.5294647 1.5294647 1.5545335 1.5545335 1.6774952 1.6774952 1.7182529 1.7182529 1.7861311 1.7861311 1.8098910 1.8098910 1.8177705 1.8177705 1.9533297 1.9533297 1.9627002 1.9627002 1.9902591 1.9902591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.17015 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141363 -6.5141363 -6.5141038 -6.5141038 -6.5119919 -6.5119919 -6.5116732 -6.5116732 -6.5045721 -6.5045721 -6.5045234 -6.5045234 -5.7619033 -5.7619033 -3.3040200 -3.3040200 -3.2771984 -3.2771984 -3.2564954 -3.2564954 -1.5144583 -1.5144583 -1.5094597 -1.5094597 -1.5079610 -1.5079610 -1.5058354 -1.5058354 -1.5031634 -1.5031634 -1.5025705 -1.5025705 -1.5023130 -1.5023130 -1.5017524 -1.5017524 -1.4990152 -1.4990152 -1.4969738 -1.4969738 -0.2329529 -0.2329529 -0.0255355 -0.0255355 0.2389937 0.2389937 0.3826975 0.3826975 0.4528510 0.4528510 0.4735003 0.4735003 0.5130729 0.5130729 0.5245783 0.5245783 0.5579171 0.5579171 0.6742163 0.6742163 0.7865776 0.7865776 0.8111902 0.8111902 0.8585452 0.8585452 1.1039446 1.1039446 1.2079867 1.2079867 1.2909185 1.2909185 1.3656495 1.3656495 1.3899526 1.3899526 1.5104059 1.5104059 1.5296062 1.5296062 1.5549171 1.5549171 1.6767454 1.6767454 1.7181070 1.7181070 1.7855827 1.7855827 1.8093639 1.8093639 1.8174967 1.8174967 1.9528516 1.9528516 1.9627821 1.9627821 1.9906665 1.9906665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16960 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141361 -6.5141361 -6.5141036 -6.5141036 -6.5119919 -6.5119919 -6.5116733 -6.5116733 -6.5045721 -6.5045721 -6.5045235 -6.5045235 -5.7619034 -5.7619034 -3.3040182 -3.3040182 -3.2771986 -3.2771986 -3.2564956 -3.2564956 -1.5144675 -1.5144675 -1.5094549 -1.5094549 -1.5079744 -1.5079744 -1.5058312 -1.5058312 -1.5031614 -1.5031614 -1.5025701 -1.5025701 -1.5023112 -1.5023112 -1.5017527 -1.5017527 -1.4990159 -1.4990159 -1.4969743 -1.4969743 -0.2331472 -0.2331472 -0.0256824 -0.0256824 0.2388159 0.2388159 0.3825861 0.3825861 0.4529319 0.4529319 0.4737358 0.4737358 0.5130851 0.5130851 0.5247215 0.5247215 0.5578953 0.5578953 0.6745694 0.6745694 0.7865200 0.7865200 0.8110986 0.8110986 0.8592837 0.8592837 1.1045362 1.1045362 1.2082662 1.2082662 1.2914842 1.2914842 1.3654203 1.3654203 1.3895390 1.3895390 1.5103110 1.5103110 1.5297508 1.5297508 1.5553072 1.5553072 1.6759977 1.6759977 1.7179595 1.7179595 1.7850254 1.7850254 1.8088349 1.8088349 1.8172378 1.8172378 1.9523532 1.9523532 1.9628692 1.9628692 1.9910801 1.9910801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16905 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141359 -6.5141359 -6.5141033 -6.5141033 -6.5119919 -6.5119919 -6.5116733 -6.5116733 -6.5045722 -6.5045722 -6.5045235 -6.5045235 -5.7619035 -5.7619035 -3.3040164 -3.3040164 -3.2771988 -3.2771988 -3.2564957 -3.2564957 -1.5144767 -1.5144767 -1.5094501 -1.5094501 -1.5079879 -1.5079879 -1.5058269 -1.5058269 -1.5031594 -1.5031594 -1.5025698 -1.5025698 -1.5023094 -1.5023094 -1.5017531 -1.5017531 -1.4990165 -1.4990165 -1.4969747 -1.4969747 -0.2333408 -0.2333408 -0.0258289 -0.0258289 0.2386386 0.2386386 0.3824745 0.3824745 0.4530124 0.4530124 0.4739700 0.4739700 0.5130959 0.5130959 0.5248654 0.5248654 0.5578734 0.5578734 0.6749249 0.6749249 0.7864620 0.7864620 0.8110068 0.8110068 0.8600245 0.8600245 1.1051265 1.1051265 1.2085451 1.2085451 1.2920523 1.2920523 1.3651857 1.3651857 1.3891207 1.3891207 1.5102149 1.5102149 1.5298983 1.5298983 1.5557037 1.5557037 1.6752524 1.6752524 1.7178104 1.7178104 1.7844590 1.7844590 1.8083059 1.8083059 1.8169920 1.8169920 1.9518359 1.9518359 1.9629604 1.9629604 1.9914994 1.9914994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16850 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141357 -6.5141357 -6.5141031 -6.5141031 -6.5119919 -6.5119919 -6.5116733 -6.5116733 -6.5045722 -6.5045722 -6.5045235 -6.5045235 -5.7619036 -5.7619036 -3.3040145 -3.3040145 -3.2771990 -3.2771990 -3.2564959 -3.2564959 -1.5144859 -1.5144859 -1.5094453 -1.5094453 -1.5080013 -1.5080013 -1.5058227 -1.5058227 -1.5031575 -1.5031575 -1.5025696 -1.5025696 -1.5023075 -1.5023075 -1.5017534 -1.5017534 -1.4990172 -1.4990172 -1.4969752 -1.4969752 -0.2335338 -0.2335338 -0.0259750 -0.0259750 0.2384617 0.2384617 0.3823627 0.3823627 0.4530925 0.4530925 0.4742029 0.4742029 0.5131056 0.5131056 0.5250098 0.5250098 0.5578512 0.5578512 0.6752827 0.6752827 0.7864035 0.7864035 0.8109146 0.8109146 0.8607676 0.8607676 1.1057156 1.1057156 1.2088234 1.2088234 1.2926227 1.2926227 1.3649454 1.3649454 1.3886983 1.3886983 1.5101179 1.5101179 1.5300484 1.5300484 1.5561062 1.5561062 1.6745097 1.6745097 1.7176594 1.7176594 1.7838834 1.7838834 1.8077786 1.8077786 1.8167577 1.8167577 1.9513013 1.9513013 1.9630549 1.9630549 1.9919241 1.9919241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16795 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141355 -6.5141355 -6.5141028 -6.5141028 -6.5119919 -6.5119919 -6.5116733 -6.5116733 -6.5045722 -6.5045722 -6.5045236 -6.5045236 -5.7619037 -5.7619037 -3.3040127 -3.3040127 -3.2771991 -3.2771991 -3.2564960 -3.2564960 -1.5144951 -1.5144951 -1.5094405 -1.5094405 -1.5080146 -1.5080146 -1.5058185 -1.5058185 -1.5031557 -1.5031557 -1.5025693 -1.5025693 -1.5023055 -1.5023055 -1.5017538 -1.5017538 -1.4990179 -1.4990179 -1.4969756 -1.4969756 -0.2337263 -0.2337263 -0.0261207 -0.0261207 0.2382854 0.2382854 0.3822508 0.3822508 0.4531723 0.4531723 0.4744345 0.4744345 0.5131141 0.5131141 0.5251548 0.5251548 0.5578289 0.5578289 0.6756428 0.6756428 0.7863447 0.7863447 0.8108221 0.8108221 0.8615128 0.8615128 1.1063033 1.1063033 1.2091012 1.2091012 1.2931954 1.2931954 1.3646991 1.3646991 1.3882722 1.3882722 1.5100202 1.5100202 1.5302007 1.5302007 1.5565146 1.5565146 1.6737699 1.6737699 1.7175064 1.7175064 1.7832987 1.7832987 1.8072545 1.8072545 1.8165336 1.8165336 1.9507505 1.9507505 1.9631518 1.9631518 1.9923536 1.9923536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16740 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141353 -6.5141353 -6.5141026 -6.5141026 -6.5119919 -6.5119919 -6.5116734 -6.5116734 -6.5045723 -6.5045723 -6.5045236 -6.5045236 -5.7619038 -5.7619038 -3.3040109 -3.3040109 -3.2771993 -3.2771993 -3.2564962 -3.2564962 -1.5145043 -1.5145043 -1.5094357 -1.5094357 -1.5080280 -1.5080280 -1.5058142 -1.5058142 -1.5031539 -1.5031539 -1.5025691 -1.5025691 -1.5023034 -1.5023034 -1.5017541 -1.5017541 -1.4990185 -1.4990185 -1.4969761 -1.4969761 -0.2339181 -0.2339181 -0.0262660 -0.0262660 0.2381095 0.2381095 0.3821388 0.3821388 0.4532518 0.4532518 0.4746648 0.4746648 0.5131214 0.5131214 0.5253003 0.5253003 0.5578064 0.5578064 0.6760052 0.6760052 0.7862854 0.7862854 0.8107294 0.8107294 0.8622602 0.8622602 1.1068896 1.1068896 1.2093786 1.2093786 1.2937702 1.2937702 1.3644467 1.3644467 1.3878428 1.3878428 1.5099219 1.5099219 1.5303550 1.5303550 1.5569286 1.5569286 1.6730331 1.6730331 1.7173513 1.7173513 1.7827049 1.7827049 1.8067349 1.8067349 1.8163185 1.8163185 1.9501848 1.9501848 1.9632505 1.9632505 1.9927876 1.9927876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16685 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141351 -6.5141351 -6.5141023 -6.5141023 -6.5119919 -6.5119919 -6.5116734 -6.5116734 -6.5045723 -6.5045723 -6.5045236 -6.5045236 -5.7619039 -5.7619039 -3.3040090 -3.3040090 -3.2771995 -3.2771995 -3.2564963 -3.2564963 -1.5145134 -1.5145134 -1.5094310 -1.5094310 -1.5080413 -1.5080413 -1.5058100 -1.5058100 -1.5031521 -1.5031521 -1.5025689 -1.5025689 -1.5023013 -1.5023013 -1.5017544 -1.5017544 -1.4990192 -1.4990192 -1.4969765 -1.4969765 -0.2341093 -0.2341093 -0.0264109 -0.0264109 0.2379341 0.2379341 0.3820266 0.3820266 0.4533309 0.4533309 0.4748938 0.4748938 0.5131276 0.5131276 0.5254463 0.5254463 0.5577838 0.5577838 0.6763700 0.6763700 0.7862259 0.7862259 0.8106364 0.8106364 0.8630096 0.8630096 1.1074746 1.1074746 1.2096555 1.2096555 1.2943471 1.2943471 1.3641878 1.3641878 1.3874107 1.3874107 1.5098232 1.5098232 1.5305112 1.5305112 1.5573480 1.5573480 1.6722995 1.6722995 1.7171940 1.7171940 1.7821019 1.7821019 1.8062208 1.8062208 1.8161114 1.8161114 1.9496052 1.9496052 1.9633504 1.9633504 1.9932257 1.9932257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16630 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141349 -6.5141021 -6.5141021 -6.5119919 -6.5119919 -6.5116734 -6.5116734 -6.5045723 -6.5045723 -6.5045237 -6.5045237 -5.7619040 -5.7619040 -3.3040072 -3.3040072 -3.2771997 -3.2771997 -3.2564965 -3.2564965 -1.5145226 -1.5145226 -1.5094262 -1.5094262 -1.5080546 -1.5080546 -1.5058058 -1.5058058 -1.5031504 -1.5031504 -1.5025688 -1.5025688 -1.5022991 -1.5022991 -1.5017546 -1.5017546 -1.4990198 -1.4990198 -1.4969769 -1.4969769 -0.2342999 -0.2342999 -0.0265554 -0.0265554 0.2377592 0.2377592 0.3819143 0.3819143 0.4534097 0.4534097 0.4751214 0.4751214 0.5131327 0.5131327 0.5255927 0.5255927 0.5577609 0.5577609 0.6767371 0.6767371 0.7861661 0.7861661 0.8105432 0.8105432 0.8637610 0.8637610 1.1080581 1.1080581 1.2099322 1.2099322 1.2949262 1.2949262 1.3639221 1.3639221 1.3869763 1.3869763 1.5097241 1.5097241 1.5306691 1.5306691 1.5577726 1.5577726 1.6715693 1.6715693 1.7170344 1.7170344 1.7814901 1.7814901 1.8057131 1.8057131 1.8159113 1.8159113 1.9490126 1.9490126 1.9634511 1.9634511 1.9936676 1.9936676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16575 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141348 -6.5141348 -6.5141018 -6.5141018 -6.5119919 -6.5119919 -6.5116734 -6.5116734 -6.5045724 -6.5045724 -6.5045237 -6.5045237 -5.7619041 -5.7619041 -3.3040054 -3.3040054 -3.2771998 -3.2771998 -3.2564966 -3.2564966 -1.5145317 -1.5145317 -1.5094215 -1.5094215 -1.5080679 -1.5080679 -1.5058016 -1.5058016 -1.5031488 -1.5031488 -1.5025687 -1.5025687 -1.5022968 -1.5022968 -1.5017549 -1.5017549 -1.4990205 -1.4990205 -1.4969774 -1.4969774 -0.2344899 -0.2344899 -0.0266994 -0.0266994 0.2375847 0.2375847 0.3818019 0.3818019 0.4534882 0.4534882 0.4753477 0.4753477 0.5131367 0.5131367 0.5257395 0.5257395 0.5577379 0.5577379 0.6771064 0.6771064 0.7861061 0.7861061 0.8104498 0.8104498 0.8645144 0.8645144 1.1086401 1.1086401 1.2102086 1.2102086 1.2955072 1.2955072 1.3636492 1.3636492 1.3865403 1.3865403 1.5096247 1.5096247 1.5308284 1.5308284 1.5582021 1.5582021 1.6708428 1.6708428 1.7168722 1.7168722 1.7808693 1.7808693 1.8052126 1.8052126 1.8157176 1.8157176 1.9484077 1.9484077 1.9635521 1.9635521 1.9941129 1.9941129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16520 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141346 -6.5141346 -6.5141016 -6.5141016 -6.5119919 -6.5119919 -6.5116735 -6.5116735 -6.5045724 -6.5045724 -6.5045237 -6.5045237 -5.7619042 -5.7619042 -3.3040036 -3.3040036 -3.2772000 -3.2772000 -3.2564968 -3.2564968 -1.5145408 -1.5145408 -1.5094167 -1.5094167 -1.5080811 -1.5080811 -1.5057973 -1.5057973 -1.5031472 -1.5031472 -1.5025686 -1.5025686 -1.5022945 -1.5022945 -1.5017551 -1.5017551 -1.4990211 -1.4990211 -1.4969778 -1.4969778 -0.2346793 -0.2346793 -0.0268431 -0.0268431 0.2374108 0.2374108 0.3816894 0.3816894 0.4535664 0.4535664 0.4755726 0.4755726 0.5131396 0.5131396 0.5258866 0.5258866 0.5577147 0.5577147 0.6774780 0.6774780 0.7860459 0.7860459 0.8103563 0.8103563 0.8652696 0.8652696 1.1092206 1.1092206 1.2104848 1.2104848 1.2960902 1.2960902 1.3633690 1.3633690 1.3861030 1.3861030 1.5095251 1.5095251 1.5309889 1.5309889 1.5586363 1.5586363 1.6701202 1.6701202 1.7167075 1.7167075 1.7802399 1.7802399 1.8047199 1.8047199 1.8155295 1.8155295 1.9477915 1.9477915 1.9636530 1.9636530 1.9945614 1.9945614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16465 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141344 -6.5141344 -6.5141013 -6.5141013 -6.5119919 -6.5119919 -6.5116735 -6.5116735 -6.5045724 -6.5045724 -6.5045237 -6.5045237 -5.7619043 -5.7619043 -3.3040018 -3.3040018 -3.2772002 -3.2772002 -3.2564969 -3.2564969 -1.5145499 -1.5145499 -1.5094120 -1.5094120 -1.5080943 -1.5080943 -1.5057931 -1.5057931 -1.5031457 -1.5031457 -1.5025685 -1.5025685 -1.5022922 -1.5022922 -1.5017554 -1.5017554 -1.4990218 -1.4990218 -1.4969782 -1.4969782 -0.2348680 -0.2348680 -0.0269864 -0.0269864 0.2372374 0.2372374 0.3815769 0.3815769 0.4536443 0.4536443 0.4757963 0.4757963 0.5131416 0.5131416 0.5260340 0.5260340 0.5576914 0.5576914 0.6778520 0.6778520 0.7859855 0.7859855 0.8102625 0.8102625 0.8660267 0.8660267 1.1097995 1.1097995 1.2107609 1.2107609 1.2966751 1.2966751 1.3630811 1.3630811 1.3856651 1.3856651 1.5094254 1.5094254 1.5311507 1.5311507 1.5590751 1.5590751 1.6694017 1.6694017 1.7165400 1.7165400 1.7796021 1.7796021 1.8042354 1.8042354 1.8153465 1.8153465 1.9471644 1.9471644 1.9637536 1.9637536 1.9950127 1.9950127 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16410 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141342 -6.5141342 -6.5141010 -6.5141010 -6.5119920 -6.5119920 -6.5116735 -6.5116735 -6.5045725 -6.5045725 -6.5045238 -6.5045238 -5.7619044 -5.7619044 -3.3040000 -3.3040000 -3.2772003 -3.2772003 -3.2564971 -3.2564971 -1.5145590 -1.5145590 -1.5094072 -1.5094072 -1.5081075 -1.5081075 -1.5057889 -1.5057889 -1.5031442 -1.5031442 -1.5025684 -1.5025684 -1.5022897 -1.5022897 -1.5017556 -1.5017556 -1.4990224 -1.4990224 -1.4969787 -1.4969787 -0.2350562 -0.2350562 -0.0271293 -0.0271293 0.2370644 0.2370644 0.3814642 0.3814642 0.4537219 0.4537219 0.4760185 0.4760185 0.5131425 0.5131425 0.5261817 0.5261817 0.5576678 0.5576678 0.6782281 0.6782281 0.7859249 0.7859249 0.8101687 0.8101687 0.8667856 0.8667856 1.1103768 1.1103768 1.2110370 1.2110370 1.2972618 1.2972618 1.3627851 1.3627851 1.3852270 1.3852270 1.5093255 1.5093255 1.5313134 1.5313134 1.5595183 1.5595183 1.6686874 1.6686874 1.7163697 1.7163697 1.7789560 1.7789560 1.8037596 1.8037596 1.8151680 1.8151680 1.9465273 1.9465273 1.9638537 1.9638537 1.9954665 1.9954665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16355 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141340 -6.5141340 -6.5141008 -6.5141008 -6.5119920 -6.5119920 -6.5116735 -6.5116735 -6.5045725 -6.5045725 -6.5045238 -6.5045238 -5.7619045 -5.7619045 -3.3039982 -3.3039982 -3.2772005 -3.2772005 -3.2564972 -3.2564972 -1.5145681 -1.5145681 -1.5094025 -1.5094025 -1.5081206 -1.5081206 -1.5057847 -1.5057847 -1.5031427 -1.5031427 -1.5025683 -1.5025683 -1.5022873 -1.5022873 -1.5017558 -1.5017558 -1.4990230 -1.4990230 -1.4969791 -1.4969791 -0.2352437 -0.2352437 -0.0272717 -0.0272717 0.2368920 0.2368920 0.3813515 0.3813515 0.4537992 0.4537992 0.4762395 0.4762395 0.5131425 0.5131425 0.5263296 0.5263296 0.5576441 0.5576441 0.6786065 0.6786065 0.7858643 0.7858643 0.8100747 0.8100747 0.8675462 0.8675462 1.1109524 1.1109524 1.2113131 1.2113131 1.2978502 1.2978502 1.3624808 1.3624808 1.3847894 1.3847894 1.5092254 1.5092254 1.5314769 1.5314769 1.5599655 1.5599655 1.6679776 1.6679776 1.7161963 1.7161963 1.7783020 1.7783020 1.8032926 1.8032926 1.8149937 1.8149937 1.9458807 1.9458807 1.9639529 1.9639529 1.9959225 1.9959225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16300 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141338 -6.5141338 -6.5141005 -6.5141005 -6.5119920 -6.5119920 -6.5116736 -6.5116736 -6.5045725 -6.5045725 -6.5045238 -6.5045238 -5.7619046 -5.7619046 -3.3039964 -3.3039964 -3.2772007 -3.2772007 -3.2564974 -3.2564974 -1.5145771 -1.5145771 -1.5093978 -1.5093978 -1.5081338 -1.5081338 -1.5057805 -1.5057805 -1.5031414 -1.5031414 -1.5025683 -1.5025683 -1.5022848 -1.5022848 -1.5017559 -1.5017559 -1.4990237 -1.4990237 -1.4969795 -1.4969795 -0.2354307 -0.2354307 -0.0274138 -0.0274138 0.2367200 0.2367200 0.3812388 0.3812388 0.4538762 0.4538762 0.4764591 0.4764591 0.5131416 0.5131416 0.5264777 0.5264777 0.5576203 0.5576203 0.6789872 0.6789872 0.7858035 0.7858035 0.8099806 0.8099806 0.8683085 0.8683085 1.1115264 1.1115264 1.2115892 1.2115892 1.2984403 1.2984403 1.3621678 1.3621678 1.3843527 1.3843527 1.5091252 1.5091252 1.5316411 1.5316411 1.5604167 1.5604167 1.6672724 1.6672724 1.7160198 1.7160198 1.7776403 1.7776403 1.8028347 1.8028347 1.8148232 1.8148232 1.9452250 1.9452250 1.9640511 1.9640511 1.9963805 1.9963805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16244 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141336 -6.5141336 -6.5141003 -6.5141003 -6.5119920 -6.5119920 -6.5116736 -6.5116736 -6.5045726 -6.5045726 -6.5045239 -6.5045239 -5.7619047 -5.7619047 -3.3039946 -3.3039946 -3.2772008 -3.2772008 -3.2564975 -3.2564975 -1.5145862 -1.5145862 -1.5093931 -1.5093931 -1.5081468 -1.5081468 -1.5057763 -1.5057763 -1.5031400 -1.5031400 -1.5025682 -1.5025682 -1.5022822 -1.5022822 -1.5017561 -1.5017561 -1.4990243 -1.4990243 -1.4969800 -1.4969800 -0.2356170 -0.2356170 -0.0275554 -0.0275554 0.2365485 0.2365485 0.3811259 0.3811259 0.4539529 0.4539529 0.4766774 0.4766774 0.5131397 0.5131397 0.5266260 0.5266260 0.5575962 0.5575962 0.6793701 0.6793701 0.7857428 0.7857428 0.8098864 0.8098864 0.8690725 0.8690725 1.1120986 1.1120986 1.2118655 1.2118655 1.2990321 1.2990321 1.3618457 1.3618457 1.3839175 1.3839175 1.5090249 1.5090249 1.5318059 1.5318059 1.5608717 1.5608717 1.6665722 1.6665722 1.7158401 1.7158401 1.7769714 1.7769714 1.8023860 1.8023860 1.8146561 1.8146561 1.9445609 1.9445609 1.9641482 1.9641482 1.9968402 1.9968402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16189 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141334 -6.5141334 -6.5141000 -6.5141000 -6.5119920 -6.5119920 -6.5116736 -6.5116736 -6.5045726 -6.5045726 -6.5045239 -6.5045239 -5.7619048 -5.7619048 -3.3039928 -3.3039928 -3.2772010 -3.2772010 -3.2564977 -3.2564977 -1.5145952 -1.5145952 -1.5093884 -1.5093884 -1.5081599 -1.5081599 -1.5057721 -1.5057721 -1.5031387 -1.5031387 -1.5025682 -1.5025682 -1.5022796 -1.5022796 -1.5017563 -1.5017563 -1.4990249 -1.4990249 -1.4969804 -1.4969804 -0.2358028 -0.2358028 -0.0276967 -0.0276967 0.2363775 0.2363775 0.3810131 0.3810131 0.4540294 0.4540294 0.4768943 0.4768943 0.5131370 0.5131370 0.5267744 0.5267744 0.5575720 0.5575720 0.6797552 0.6797552 0.7856820 0.7856820 0.8097921 0.8097921 0.8698380 0.8698380 1.1126690 1.1126690 1.2121420 1.2121420 1.2996254 1.2996254 1.3615144 1.3615144 1.3834843 1.3834843 1.5089243 1.5089243 1.5319712 1.5319712 1.5613302 1.5613302 1.6658770 1.6658770 1.7156569 1.7156569 1.7762955 1.7762955 1.8019465 1.8019465 1.8144921 1.8144921 1.9438887 1.9438887 1.9642440 1.9642440 1.9973013 1.9973013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16134 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141333 -6.5141333 -6.5140998 -6.5140998 -6.5119920 -6.5119920 -6.5116736 -6.5116736 -6.5045726 -6.5045726 -6.5045239 -6.5045239 -5.7619049 -5.7619049 -3.3039910 -3.3039910 -3.2772012 -3.2772012 -3.2564978 -3.2564978 -1.5146042 -1.5146042 -1.5093837 -1.5093837 -1.5081729 -1.5081729 -1.5057679 -1.5057679 -1.5031375 -1.5031375 -1.5025681 -1.5025681 -1.5022770 -1.5022770 -1.5017564 -1.5017564 -1.4990256 -1.4990256 -1.4969808 -1.4969808 -0.2359879 -0.2359879 -0.0278375 -0.0278375 0.2362071 0.2362071 0.3809002 0.3809002 0.4541055 0.4541055 0.4771099 0.4771099 0.5131333 0.5131333 0.5269229 0.5269229 0.5575477 0.5575477 0.6801425 0.6801425 0.7856212 0.7856212 0.8096978 0.8096978 0.8706051 0.8706051 1.1132376 1.1132376 1.2124187 1.2124187 1.3002202 1.3002202 1.3611734 1.3611734 1.3830537 1.3830537 1.5088235 1.5088235 1.5321367 1.5321367 1.5617922 1.5617922 1.6651872 1.6651872 1.7154701 1.7154701 1.7756131 1.7756131 1.8015163 1.8015163 1.8143311 1.8143311 1.9432089 1.9432089 1.9643384 1.9643384 1.9977636 1.9977636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.16079 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141331 -6.5141331 -6.5140995 -6.5140995 -6.5119920 -6.5119920 -6.5116736 -6.5116736 -6.5045727 -6.5045727 -6.5045240 -6.5045240 -5.7619050 -5.7619050 -3.3039892 -3.3039892 -3.2772014 -3.2772014 -3.2564980 -3.2564980 -1.5146132 -1.5146132 -1.5093791 -1.5093791 -1.5081859 -1.5081859 -1.5057638 -1.5057638 -1.5031364 -1.5031364 -1.5025681 -1.5025681 -1.5022743 -1.5022743 -1.5017565 -1.5017565 -1.4990262 -1.4990262 -1.4969812 -1.4969812 -0.2361724 -0.2361724 -0.0279779 -0.0279779 0.2360371 0.2360371 0.3807873 0.3807873 0.4541814 0.4541814 0.4773242 0.4773242 0.5131288 0.5131288 0.5270714 0.5270714 0.5575231 0.5575231 0.6805319 0.6805319 0.7855605 0.7855605 0.8096034 0.8096034 0.8713737 0.8713737 1.1138043 1.1138043 1.2126958 1.2126958 1.3008164 1.3008164 1.3608225 1.3608225 1.3826262 1.3826262 1.5087224 1.5087224 1.5323024 1.5323024 1.5622573 1.5622573 1.6645028 1.6645028 1.7152797 1.7152797 1.7749245 1.7749245 1.8010953 1.8010953 1.8141727 1.8141727 1.9425219 1.9425219 1.9644312 1.9644312 1.9982269 1.9982269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.16024 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141336 -6.5141336 -6.5141002 -6.5141002 -6.5119921 -6.5119921 -6.5116737 -6.5116737 -6.5045728 -6.5045728 -6.5045240 -6.5045240 -5.7619051 -5.7619051 -3.3039876 -3.3039876 -3.2772015 -3.2772015 -3.2564981 -3.2564981 -1.5146354 -1.5146354 -1.5093788 -1.5093788 -1.5082272 -1.5082272 -1.5057616 -1.5057616 -1.5031352 -1.5031352 -1.5025715 -1.5025715 -1.5022870 -1.5022870 -1.5017620 -1.5017620 -1.4990270 -1.4990270 -1.4969820 -1.4969820 -0.2363563 -0.2363563 -0.0281180 -0.0281180 0.2358676 0.2358676 0.3806744 0.3806744 0.4542559 0.4542559 0.4775355 0.4775355 0.5131233 0.5131233 0.5272158 0.5272158 0.5574977 0.5574977 0.6809236 0.6809236 0.7854995 0.7854995 0.8095083 0.8095083 0.8721437 0.8721437 1.1143670 1.1143670 1.2129693 1.2129693 1.3014123 1.3014123 1.3604602 1.3604602 1.3822023 1.3822023 1.5086172 1.5086172 1.5324665 1.5324665 1.5627244 1.5627244 1.6638216 1.6638216 1.7150853 1.7150853 1.7742288 1.7742288 1.8006263 1.8006263 1.8140166 1.8140166 1.9417954 1.9417954 1.9645141 1.9645141 1.9986805 1.9986805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.15969 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141334 -6.5141334 -6.5141000 -6.5141000 -6.5119921 -6.5119921 -6.5116737 -6.5116737 -6.5045729 -6.5045729 -6.5045240 -6.5045240 -5.7619052 -5.7619052 -3.3039858 -3.3039858 -3.2772017 -3.2772017 -3.2564983 -3.2564983 -1.5146444 -1.5146444 -1.5093742 -1.5093742 -1.5082402 -1.5082402 -1.5057574 -1.5057574 -1.5031342 -1.5031342 -1.5025715 -1.5025715 -1.5022842 -1.5022842 -1.5017622 -1.5017622 -1.4990276 -1.4990276 -1.4969824 -1.4969824 -0.2365396 -0.2365396 -0.0282576 -0.0282576 0.2356986 0.2356986 0.3805615 0.3805615 0.4543312 0.4543312 0.4777471 0.4777471 0.5131172 0.5131172 0.5273643 0.5273643 0.5574728 0.5574728 0.6813174 0.6813174 0.7854389 0.7854389 0.8094139 0.8094139 0.8729152 0.8729152 1.1149298 1.1149298 1.2132472 1.2132472 1.3020110 1.3020110 1.3600886 1.3600886 1.3817826 1.3817826 1.5085154 1.5085154 1.5326322 1.5326322 1.5631956 1.5631956 1.6631489 1.6631489 1.7148870 1.7148870 1.7735290 1.7735290 1.8002234 1.8002234 1.8138631 1.8138631 1.9410950 1.9410950 1.9646038 1.9646038 1.9991451 1.9991451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.15914 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141332 -6.5141332 -6.5140997 -6.5140997 -6.5119921 -6.5119921 -6.5116738 -6.5116738 -6.5045729 -6.5045729 -6.5045241 -6.5045241 -5.7619053 -5.7619053 -3.3039841 -3.3039841 -3.2772019 -3.2772019 -3.2564984 -3.2564984 -1.5146534 -1.5146534 -1.5093695 -1.5093695 -1.5082532 -1.5082532 -1.5057532 -1.5057532 -1.5031332 -1.5031332 -1.5025716 -1.5025716 -1.5022812 -1.5022812 -1.5017624 -1.5017624 -1.4990282 -1.4990282 -1.4969828 -1.4969828 -0.2367222 -0.2367222 -0.0283968 -0.0283968 0.2355301 0.2355301 0.3804486 0.3804486 0.4544064 0.4544064 0.4779573 0.4779573 0.5131103 0.5131103 0.5275128 0.5275128 0.5574478 0.5574478 0.6817133 0.6817133 0.7853785 0.7853785 0.8093195 0.8093195 0.8736881 0.8736881 1.1154907 1.1154907 1.2135257 1.2135257 1.3026109 1.3026109 1.3597063 1.3597063 1.3813674 1.3813674 1.5084131 1.5084131 1.5327976 1.5327976 1.5636695 1.5636695 1.6624823 1.6624823 1.7146846 1.7146846 1.7728243 1.7728243 1.7998294 1.7998294 1.8137117 1.8137117 1.9403886 1.9403886 1.9646917 1.9646917 1.9996099 1.9996099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15859 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141330 -6.5141330 -6.5140995 -6.5140995 -6.5119921 -6.5119921 -6.5116738 -6.5116738 -6.5045729 -6.5045729 -6.5045241 -6.5045241 -5.7619054 -5.7619054 -3.3039823 -3.3039823 -3.2772020 -3.2772020 -3.2564985 -3.2564985 -1.5146624 -1.5146624 -1.5093649 -1.5093649 -1.5082661 -1.5082661 -1.5057491 -1.5057491 -1.5031322 -1.5031322 -1.5025716 -1.5025716 -1.5022783 -1.5022783 -1.5017625 -1.5017625 -1.4990288 -1.4990288 -1.4969832 -1.4969832 -0.2369043 -0.2369043 -0.0285355 -0.0285355 0.2353621 0.2353621 0.3803357 0.3803357 0.4544812 0.4544812 0.4781663 0.4781663 0.5131027 0.5131027 0.5276612 0.5276612 0.5574226 0.5574226 0.6821114 0.6821114 0.7853182 0.7853182 0.8092251 0.8092251 0.8744624 0.8744624 1.1160495 1.1160495 1.2138048 1.2138048 1.3032118 1.3032118 1.3593131 1.3593131 1.3809573 1.3809573 1.5083104 1.5083104 1.5329627 1.5329627 1.5641461 1.5641461 1.6618220 1.6618220 1.7144779 1.7144779 1.7721152 1.7721152 1.7994440 1.7994440 1.8135624 1.8135624 1.9396764 1.9396764 1.9647779 1.9647779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.15804 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141328 -6.5141328 -6.5140992 -6.5140992 -6.5119921 -6.5119921 -6.5116738 -6.5116738 -6.5045730 -6.5045730 -6.5045241 -6.5045241 -5.7619055 -5.7619055 -3.3039805 -3.3039805 -3.2772022 -3.2772022 -3.2564987 -3.2564987 -1.5146713 -1.5146713 -1.5093603 -1.5093603 -1.5082791 -1.5082791 -1.5057450 -1.5057450 -1.5031313 -1.5031313 -1.5025716 -1.5025716 -1.5022753 -1.5022753 -1.5017626 -1.5017626 -1.4990294 -1.4990294 -1.4969836 -1.4969836 -0.2370858 -0.2370858 -0.0286739 -0.0286739 0.2351947 0.2351947 0.3802228 0.3802228 0.4545559 0.4545559 0.4783739 0.4783739 0.5130942 0.5130942 0.5278096 0.5278096 0.5573973 0.5573973 0.6825115 0.6825115 0.7852581 0.7852581 0.8091307 0.8091307 0.8752380 0.8752380 1.1166062 1.1166062 1.2140845 1.2140845 1.3038136 1.3038136 1.3589087 1.3589087 1.3805528 1.3805528 1.5082072 1.5082072 1.5331271 1.5331271 1.5646251 1.5646251 1.6611682 1.6611682 1.7142666 1.7142666 1.7714022 1.7714022 1.7990671 1.7990671 1.8134150 1.8134150 1.9389586 1.9389586 1.9648621 1.9648621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.15749 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141327 -6.5141327 -6.5140990 -6.5140990 -6.5119921 -6.5119921 -6.5116738 -6.5116738 -6.5045730 -6.5045730 -6.5045242 -6.5045242 -5.7619056 -5.7619056 -3.3039788 -3.3039788 -3.2772024 -3.2772024 -3.2564988 -3.2564988 -1.5146803 -1.5146803 -1.5093557 -1.5093557 -1.5082919 -1.5082919 -1.5057408 -1.5057408 -1.5031305 -1.5031305 -1.5025715 -1.5025715 -1.5022724 -1.5022724 -1.5017627 -1.5017627 -1.4990301 -1.4990301 -1.4969841 -1.4969841 -0.2372666 -0.2372666 -0.0288118 -0.0288118 0.2350277 0.2350277 0.3801099 0.3801099 0.4546303 0.4546303 0.4785802 0.4785802 0.5130851 0.5130851 0.5279578 0.5279578 0.5573718 0.5573718 0.6829138 0.6829138 0.7851982 0.7851982 0.8090363 0.8090363 0.8760149 0.8760149 1.1171608 1.1171608 1.2143649 1.2143649 1.3044164 1.3044164 1.3584931 1.3584931 1.3801541 1.3801541 1.5081034 1.5081034 1.5332909 1.5332909 1.5651065 1.5651065 1.6605212 1.6605212 1.7140508 1.7140508 1.7706857 1.7706857 1.7986985 1.7986985 1.8132694 1.8132694 1.9382358 1.9382358 1.9649445 1.9649445 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.15694 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141325 -6.5141325 -6.5140988 -6.5140988 -6.5119921 -6.5119921 -6.5116739 -6.5116739 -6.5045730 -6.5045730 -6.5045242 -6.5045242 -5.7619057 -5.7619057 -3.3039770 -3.3039770 -3.2772025 -3.2772025 -3.2564990 -3.2564990 -1.5146892 -1.5146892 -1.5093510 -1.5093510 -1.5083048 -1.5083048 -1.5057367 -1.5057367 -1.5031297 -1.5031297 -1.5025715 -1.5025715 -1.5022693 -1.5022693 -1.5017628 -1.5017628 -1.4990307 -1.4990307 -1.4969845 -1.4969845 -0.2374468 -0.2374468 -0.0289493 -0.0289493 0.2348612 0.2348612 0.3799971 0.3799971 0.4547044 0.4547044 0.4787852 0.4787852 0.5130752 0.5130752 0.5281058 0.5281058 0.5573462 0.5573462 0.6833181 0.6833181 0.7851385 0.7851385 0.8089420 0.8089420 0.8767930 0.8767930 1.1177132 1.1177132 1.2146461 1.2146461 1.3050198 1.3050198 1.3580660 1.3580660 1.3797617 1.3797617 1.5079989 1.5079989 1.5334539 1.5334539 1.5655902 1.5655902 1.6598811 1.6598811 1.7138302 1.7138302 1.7699662 1.7699662 1.7983380 1.7983380 1.8131255 1.8131255 1.9375080 1.9375080 1.9650249 1.9650249 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15639 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141323 -6.5141323 -6.5140985 -6.5140985 -6.5119921 -6.5119921 -6.5116739 -6.5116739 -6.5045731 -6.5045731 -6.5045242 -6.5045242 -5.7619058 -5.7619058 -3.3039753 -3.3039753 -3.2772027 -3.2772027 -3.2564991 -3.2564991 -1.5146981 -1.5146981 -1.5093464 -1.5093464 -1.5083176 -1.5083176 -1.5057325 -1.5057325 -1.5031290 -1.5031290 -1.5025714 -1.5025714 -1.5022663 -1.5022663 -1.5017629 -1.5017629 -1.4990313 -1.4990313 -1.4969849 -1.4969849 -0.2376264 -0.2376264 -0.0290864 -0.0290864 0.2346953 0.2346953 0.3798843 0.3798843 0.4547783 0.4547783 0.4789889 0.4789889 0.5130647 0.5130647 0.5282537 0.5282537 0.5573204 0.5573204 0.6837245 0.6837245 0.7850791 0.7850791 0.8088477 0.8088477 0.8775723 0.8775723 1.1182633 1.1182633 1.2149282 1.2149282 1.3056239 1.3056239 1.3576274 1.3576274 1.3793759 1.3793759 1.5078936 1.5078936 1.5336158 1.5336158 1.5660760 1.5660760 1.6592481 1.6592481 1.7136046 1.7136046 1.7692442 1.7692442 1.7979854 1.7979854 1.8129833 1.8129833 1.9367755 1.9367755 1.9651034 1.9651034 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) : 0.1 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 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15584 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141321 -6.5141321 -6.5140983 -6.5140983 -6.5119921 -6.5119921 -6.5116739 -6.5116739 -6.5045731 -6.5045731 -6.5045242 -6.5045242 -5.7619059 -5.7619059 -3.3039735 -3.3039735 -3.2772029 -3.2772029 -3.2564993 -3.2564993 -1.5147070 -1.5147070 -1.5093419 -1.5093419 -1.5083304 -1.5083304 -1.5057284 -1.5057284 -1.5031283 -1.5031283 -1.5025713 -1.5025713 -1.5022633 -1.5022633 -1.5017629 -1.5017629 -1.4990319 -1.4990319 -1.4969853 -1.4969853 -0.2378054 -0.2378054 -0.0292230 -0.0292230 0.2345298 0.2345298 0.3797715 0.3797715 0.4548520 0.4548520 0.4791913 0.4791913 0.5130534 0.5130534 0.5284013 0.5284013 0.5572945 0.5572945 0.6841329 0.6841329 0.7850199 0.7850199 0.8087535 0.8087535 0.8783529 0.8783529 1.1188112 1.1188112 1.2152111 1.2152111 1.3062286 1.3062286 1.3571772 1.3571772 1.3789971 1.3789971 1.5077876 1.5077876 1.5337765 1.5337765 1.5665639 1.5665639 1.6586224 1.6586224 1.7133740 1.7133740 1.7685201 1.7685201 1.7976403 1.7976403 1.8128425 1.8128425 1.9360387 1.9360387 1.9651799 1.9651799 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)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15529 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141319 -6.5141319 -6.5140980 -6.5140980 -6.5119921 -6.5119921 -6.5116739 -6.5116739 -6.5045731 -6.5045731 -6.5045243 -6.5045243 -5.7619060 -5.7619060 -3.3039718 -3.3039718 -3.2772030 -3.2772030 -3.2564994 -3.2564994 -1.5147158 -1.5147158 -1.5093373 -1.5093373 -1.5083432 -1.5083432 -1.5057243 -1.5057243 -1.5031277 -1.5031277 -1.5025712 -1.5025712 -1.5022602 -1.5022602 -1.5017630 -1.5017630 -1.4990325 -1.4990325 -1.4969857 -1.4969857 -0.2379838 -0.2379838 -0.0293593 -0.0293593 0.2343649 0.2343649 0.3796589 0.3796589 0.4549255 0.4549255 0.4793924 0.4793924 0.5130415 0.5130415 0.5285488 0.5285488 0.5572684 0.5572684 0.6845433 0.6845433 0.7849610 0.7849610 0.8086593 0.8086593 0.8791346 0.8791346 1.1193568 1.1193568 1.2154950 1.2154950 1.3068336 1.3068336 1.3567154 1.3567154 1.3786255 1.3786255 1.5076807 1.5076807 1.5339358 1.5339358 1.5670537 1.5670537 1.6580043 1.6580043 1.7131380 1.7131380 1.7677944 1.7677944 1.7973026 1.7973026 1.8127033 1.8127033 1.9352977 1.9352977 1.9652544 1.9652544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.15474 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141317 -6.5141317 -6.5140978 -6.5140978 -6.5119921 -6.5119921 -6.5116739 -6.5116739 -6.5045732 -6.5045732 -6.5045243 -6.5045243 -5.7619061 -5.7619061 -3.3039700 -3.3039700 -3.2772032 -3.2772032 -3.2564995 -3.2564995 -1.5147247 -1.5147247 -1.5093327 -1.5093327 -1.5083559 -1.5083559 -1.5057202 -1.5057202 -1.5031272 -1.5031272 -1.5025711 -1.5025711 -1.5022571 -1.5022571 -1.5017630 -1.5017630 -1.4990331 -1.4990331 -1.4969861 -1.4969861 -0.2381616 -0.2381616 -0.0294951 -0.0294951 0.2342004 0.2342004 0.3795462 0.3795462 0.4549987 0.4549987 0.4795923 0.4795923 0.5130290 0.5130290 0.5286959 0.5286959 0.5572421 0.5572421 0.6849557 0.6849557 0.7849025 0.7849025 0.8085652 0.8085652 0.8799174 0.8799174 1.1199001 1.1199001 1.2157800 1.2157800 1.3074389 1.3074389 1.3562421 1.3562421 1.3782614 1.3782614 1.5075729 1.5075729 1.5340936 1.5340936 1.5675453 1.5675453 1.6573939 1.6573939 1.7128966 1.7128966 1.7670677 1.7670677 1.7969721 1.7969721 1.8125654 1.8125654 1.9345528 1.9345528 1.9653268 1.9653268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15419 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141316 -6.5141316 -6.5140975 -6.5140975 -6.5119921 -6.5119921 -6.5116740 -6.5116740 -6.5045732 -6.5045732 -6.5045243 -6.5045243 -5.7619062 -5.7619062 -3.3039683 -3.3039683 -3.2772034 -3.2772034 -3.2564997 -3.2564997 -1.5147335 -1.5147335 -1.5093281 -1.5093281 -1.5083686 -1.5083686 -1.5057161 -1.5057161 -1.5031267 -1.5031267 -1.5025709 -1.5025709 -1.5022540 -1.5022540 -1.5017630 -1.5017630 -1.4990337 -1.4990337 -1.4969865 -1.4969865 -0.2383388 -0.2383388 -0.0296305 -0.0296305 0.2340365 0.2340365 0.3794337 0.3794337 0.4550717 0.4550717 0.4797908 0.4797908 0.5130158 0.5130158 0.5288428 0.5288428 0.5572158 0.5572158 0.6853701 0.6853701 0.7848443 0.7848443 0.8084712 0.8084712 0.8807013 0.8807013 1.1204409 1.1204409 1.2160660 1.2160660 1.3080444 1.3080444 1.3557572 1.3557572 1.3779049 1.3779049 1.5074641 1.5074641 1.5342497 1.5342497 1.5680386 1.5680386 1.6567914 1.6567914 1.7126495 1.7126495 1.7663403 1.7663403 1.7966485 1.7966485 1.8124289 1.8124289 1.9338043 1.9338043 1.9653972 1.9653972 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 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 = 0.3 K= 0.00000 0.50000 0.15363 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141314 -6.5141314 -6.5140973 -6.5140973 -6.5119922 -6.5119922 -6.5116740 -6.5116740 -6.5045732 -6.5045732 -6.5045243 -6.5045243 -5.7619063 -5.7619063 -3.3039666 -3.3039666 -3.2772035 -3.2772035 -3.2564998 -3.2564998 -1.5147423 -1.5147423 -1.5093236 -1.5093236 -1.5083812 -1.5083812 -1.5057120 -1.5057120 -1.5031262 -1.5031262 -1.5025708 -1.5025708 -1.5022509 -1.5022509 -1.5017630 -1.5017630 -1.4990343 -1.4990343 -1.4969869 -1.4969869 -0.2385153 -0.2385153 -0.0297655 -0.0297655 0.2338731 0.2338731 0.3793212 0.3793212 0.4551444 0.4551444 0.4799880 0.4799880 0.5130020 0.5130020 0.5289894 0.5289894 0.5571892 0.5571892 0.6857864 0.6857864 0.7847865 0.7847865 0.8083773 0.8083773 0.8814863 0.8814863 1.1209793 1.1209793 1.2163531 1.2163531 1.3086498 1.3086498 1.3552611 1.3552611 1.3775563 1.3775563 1.5073542 1.5073542 1.5344038 1.5344038 1.5685336 1.5685336 1.6561971 1.6561971 1.7123966 1.7123966 1.7656127 1.7656127 1.7963316 1.7963316 1.8122937 1.8122937 1.9330522 1.9330522 1.9654656 1.9654656 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) : 0.0 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 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.15308 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141312 -6.5141312 -6.5140971 -6.5140971 -6.5119922 -6.5119922 -6.5116740 -6.5116740 -6.5045733 -6.5045733 -6.5045244 -6.5045244 -5.7619064 -5.7619064 -3.3039648 -3.3039648 -3.2772037 -3.2772037 -3.2565000 -3.2565000 -1.5147511 -1.5147511 -1.5093191 -1.5093191 -1.5083939 -1.5083939 -1.5057079 -1.5057079 -1.5031258 -1.5031258 -1.5025706 -1.5025706 -1.5022477 -1.5022477 -1.5017630 -1.5017630 -1.4990349 -1.4990349 -1.4969873 -1.4969873 -0.2386913 -0.2386913 -0.0299000 -0.0299000 0.2337102 0.2337102 0.3792088 0.3792088 0.4552170 0.4552170 0.4801840 0.4801840 0.5129876 0.5129876 0.5291356 0.5291356 0.5571625 0.5571625 0.6862047 0.6862047 0.7847290 0.7847290 0.8082835 0.8082835 0.8822723 0.8822723 1.1215152 1.1215152 1.2166414 1.2166414 1.3092549 1.3092549 1.3547537 1.3547537 1.3772157 1.3772157 1.5072432 1.5072432 1.5345559 1.5345559 1.5690302 1.5690302 1.6556110 1.6556110 1.7121377 1.7121377 1.7648855 1.7648855 1.7960212 1.7960212 1.8121598 1.8121598 1.9322969 1.9322969 1.9655318 1.9655318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15253 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141310 -6.5141310 -6.5140968 -6.5140968 -6.5119922 -6.5119922 -6.5116740 -6.5116740 -6.5045733 -6.5045733 -6.5045244 -6.5045244 -5.7619065 -5.7619065 -3.3039631 -3.3039631 -3.2772039 -3.2772039 -3.2565001 -3.2565001 -1.5147599 -1.5147599 -1.5093145 -1.5093145 -1.5084065 -1.5084065 -1.5057038 -1.5057038 -1.5031255 -1.5031255 -1.5025703 -1.5025703 -1.5022446 -1.5022446 -1.5017630 -1.5017630 -1.4990355 -1.4990355 -1.4969877 -1.4969877 -0.2388666 -0.2388666 -0.0300342 -0.0300342 0.2335478 0.2335478 0.3790965 0.3790965 0.4552893 0.4552893 0.4803787 0.4803787 0.5129726 0.5129726 0.5292815 0.5292815 0.5571357 0.5571357 0.6866249 0.6866249 0.7846720 0.7846720 0.8081898 0.8081898 0.8830593 0.8830593 1.1220486 1.1220486 1.2169310 1.2169310 1.3098598 1.3098598 1.3542353 1.3542353 1.3768830 1.3768830 1.5071311 1.5071311 1.5347056 1.5347056 1.5695282 1.5695282 1.6550336 1.6550336 1.7118726 1.7118726 1.7641589 1.7641589 1.7957171 1.7957171 1.8120270 1.8120270 1.9315386 1.9315386 1.9655960 1.9655960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15198 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141308 -6.5141308 -6.5140966 -6.5140966 -6.5119922 -6.5119922 -6.5116741 -6.5116741 -6.5045733 -6.5045733 -6.5045244 -6.5045244 -5.7619066 -5.7619066 -3.3039614 -3.3039614 -3.2772040 -3.2772040 -3.2565003 -3.2565003 -1.5147687 -1.5147687 -1.5093100 -1.5093100 -1.5084190 -1.5084190 -1.5056997 -1.5056997 -1.5031252 -1.5031252 -1.5025700 -1.5025700 -1.5022414 -1.5022414 -1.5017629 -1.5017629 -1.4990361 -1.4990361 -1.4969880 -1.4969880 -0.2390413 -0.2390413 -0.0301679 -0.0301679 0.2333859 0.2333859 0.3789842 0.3789842 0.4553615 0.4553615 0.4805722 0.4805722 0.5129571 0.5129571 0.5294271 0.5294271 0.5571087 0.5571087 0.6870470 0.6870470 0.7846154 0.7846154 0.8080962 0.8080962 0.8838473 0.8838473 1.1225793 1.1225793 1.2172219 1.2172219 1.3104640 1.3104640 1.3537063 1.3537063 1.3765585 1.3765585 1.5070176 1.5070176 1.5348529 1.5348529 1.5700277 1.5700277 1.6544648 1.6544648 1.7116011 1.7116011 1.7634335 1.7634335 1.7954190 1.7954190 1.8118954 1.8118954 1.9307774 1.9307774 1.9656582 1.9656582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15143 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141306 -6.5141306 -6.5140963 -6.5140963 -6.5119922 -6.5119922 -6.5116741 -6.5116741 -6.5045734 -6.5045734 -6.5045244 -6.5045244 -5.7619067 -5.7619067 -3.3039597 -3.3039597 -3.2772042 -3.2772042 -3.2565004 -3.2565004 -1.5147774 -1.5147774 -1.5093055 -1.5093055 -1.5084316 -1.5084316 -1.5056956 -1.5056956 -1.5031250 -1.5031250 -1.5025697 -1.5025697 -1.5022383 -1.5022383 -1.5017629 -1.5017629 -1.4990366 -1.4990366 -1.4969884 -1.4969884 -0.2392154 -0.2392154 -0.0303011 -0.0303011 0.2332246 0.2332246 0.3788721 0.3788721 0.4554334 0.4554334 0.4807644 0.4807644 0.5129409 0.5129409 0.5295722 0.5295722 0.5570816 0.5570816 0.6874709 0.6874709 0.7845593 0.7845593 0.8080028 0.8080028 0.8846363 0.8846363 1.1231075 1.1231075 1.2175141 1.2175141 1.3110674 1.3110674 1.3531669 1.3531669 1.3762422 1.3762422 1.5069029 1.5069029 1.5349975 1.5349975 1.5705286 1.5705286 1.6539049 1.6539049 1.7113231 1.7113231 1.7627098 1.7627098 1.7951268 1.7951268 1.8117649 1.8117649 1.9300134 1.9300134 1.9657182 1.9657182 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)) : 0.030 4147.200 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 = 0.3 K= 0.00000 0.50000 0.15088 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141305 -6.5141305 -6.5140961 -6.5140961 -6.5119922 -6.5119922 -6.5116741 -6.5116741 -6.5045734 -6.5045734 -6.5045245 -6.5045245 -5.7619068 -5.7619068 -3.3039580 -3.3039580 -3.2772043 -3.2772043 -3.2565005 -3.2565005 -1.5147861 -1.5147861 -1.5093010 -1.5093010 -1.5084441 -1.5084441 -1.5056915 -1.5056915 -1.5031248 -1.5031248 -1.5025694 -1.5025694 -1.5022351 -1.5022351 -1.5017628 -1.5017628 -1.4990372 -1.4990372 -1.4969888 -1.4969888 -0.2393889 -0.2393889 -0.0304340 -0.0304340 0.2330637 0.2330637 0.3787601 0.3787601 0.4555051 0.4555051 0.4809554 0.4809554 0.5129243 0.5129243 0.5297169 0.5297169 0.5570544 0.5570544 0.6878967 0.6878967 0.7845037 0.7845037 0.8079094 0.8079094 0.8854261 0.8854261 1.1236330 1.1236330 1.2178078 1.2178078 1.3116699 1.3116699 1.3526174 1.3526174 1.3759339 1.3759339 1.5067868 1.5067868 1.5351391 1.5351391 1.5710308 1.5710308 1.6533541 1.6533541 1.7110383 1.7110383 1.7619880 1.7619880 1.7948402 1.7948402 1.8116356 1.8116356 1.9292470 1.9292470 1.9657762 1.9657762 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) : 0.0 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 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.15033 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141303 -6.5141303 -6.5140959 -6.5140959 -6.5119922 -6.5119922 -6.5116741 -6.5116741 -6.5045734 -6.5045734 -6.5045245 -6.5045245 -5.7619069 -5.7619069 -3.3039562 -3.3039562 -3.2772045 -3.2772045 -3.2565007 -3.2565007 -1.5147948 -1.5147948 -1.5092965 -1.5092965 -1.5084565 -1.5084565 -1.5056874 -1.5056874 -1.5031247 -1.5031247 -1.5025691 -1.5025691 -1.5022319 -1.5022319 -1.5017627 -1.5017627 -1.4990378 -1.4990378 -1.4969892 -1.4969892 -0.2395617 -0.2395617 -0.0305664 -0.0305664 0.2329034 0.2329034 0.3786482 0.3786482 0.4555766 0.4555766 0.4811451 0.4811451 0.5129071 0.5129071 0.5298612 0.5298612 0.5570270 0.5570270 0.6883243 0.6883243 0.7844486 0.7844486 0.8078162 0.8078162 0.8862169 0.8862169 1.1241558 1.1241558 1.2181029 1.2181029 1.3122710 1.3122710 1.3520584 1.3520584 1.3756338 1.3756338 1.5066692 1.5066692 1.5352777 1.5352777 1.5715343 1.5715343 1.6528126 1.6528126 1.7107466 1.7107466 1.7612688 1.7612688 1.7945590 1.7945590 1.8115072 1.8115072 1.9284783 1.9284783 1.9658320 1.9658320 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14978 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141301 -6.5141301 -6.5140956 -6.5140956 -6.5119922 -6.5119922 -6.5116741 -6.5116741 -6.5045735 -6.5045735 -6.5045245 -6.5045245 -5.7619070 -5.7619070 -3.3039545 -3.3039545 -3.2772047 -3.2772047 -3.2565008 -3.2565008 -1.5148035 -1.5148035 -1.5092920 -1.5092920 -1.5084689 -1.5084689 -1.5056834 -1.5056834 -1.5031246 -1.5031246 -1.5025687 -1.5025687 -1.5022287 -1.5022287 -1.5017626 -1.5017626 -1.4990384 -1.4990384 -1.4969896 -1.4969896 -0.2397340 -0.2397340 -0.0306984 -0.0306984 0.2327436 0.2327436 0.3785364 0.3785364 0.4556478 0.4556478 0.4813336 0.4813336 0.5128894 0.5128894 0.5300050 0.5300050 0.5569995 0.5569995 0.6887537 0.6887537 0.7843939 0.7843939 0.8077232 0.8077232 0.8870086 0.8870086 1.1246758 1.1246758 1.2183996 1.2183996 1.3128705 1.3128705 1.3514902 1.3514902 1.3753417 1.3753417 1.5065501 1.5065501 1.5354130 1.5354130 1.5720389 1.5720389 1.6522806 1.6522806 1.7104477 1.7104477 1.7605524 1.7605524 1.7942831 1.7942831 1.8113799 1.8113799 1.9277075 1.9277075 1.9658858 1.9658858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14923 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141299 -6.5141299 -6.5140954 -6.5140954 -6.5119922 -6.5119922 -6.5116742 -6.5116742 -6.5045735 -6.5045735 -6.5045245 -6.5045245 -5.7619071 -5.7619071 -3.3039528 -3.3039528 -3.2772048 -3.2772048 -3.2565010 -3.2565010 -1.5148122 -1.5148122 -1.5092875 -1.5092875 -1.5084813 -1.5084813 -1.5056793 -1.5056793 -1.5031246 -1.5031246 -1.5025683 -1.5025683 -1.5022255 -1.5022255 -1.5017624 -1.5017624 -1.4990390 -1.4990390 -1.4969900 -1.4969900 -0.2399056 -0.2399056 -0.0308300 -0.0308300 0.2325843 0.2325843 0.3784247 0.3784247 0.4557189 0.4557189 0.4815208 0.4815208 0.5128711 0.5128711 0.5301484 0.5301484 0.5569718 0.5569718 0.6891849 0.6891849 0.7843399 0.7843399 0.8076303 0.8076303 0.8878011 0.8878011 1.1251931 1.1251931 1.2186978 1.2186978 1.3134681 1.3134681 1.3509135 1.3509135 1.3750575 1.3750575 1.5064295 1.5064295 1.5355447 1.5355447 1.5725448 1.5725448 1.6517582 1.6517582 1.7101416 1.7101416 1.7598393 1.7598393 1.7940123 1.7940123 1.8112536 1.8112536 1.9269346 1.9269346 1.9659375 1.9659375 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)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14868 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141297 -6.5141297 -6.5140952 -6.5140952 -6.5119922 -6.5119922 -6.5116742 -6.5116742 -6.5045735 -6.5045735 -6.5045245 -6.5045245 -5.7619072 -5.7619072 -3.3039511 -3.3039511 -3.2772050 -3.2772050 -3.2565011 -3.2565011 -1.5148208 -1.5148208 -1.5092831 -1.5092831 -1.5084937 -1.5084937 -1.5056753 -1.5056753 -1.5031246 -1.5031246 -1.5025678 -1.5025678 -1.5022223 -1.5022223 -1.5017623 -1.5017623 -1.4990395 -1.4990395 -1.4969903 -1.4969903 -0.2400766 -0.2400766 -0.0309611 -0.0309611 0.2324256 0.2324256 0.3783132 0.3783132 0.4557898 0.4557898 0.4817069 0.4817069 0.5128524 0.5128524 0.5302912 0.5302912 0.5569440 0.5569440 0.6896178 0.6896178 0.7842864 0.7842864 0.8075375 0.8075375 0.8885944 0.8885944 1.1257075 1.1257075 1.2189976 1.2189976 1.3140635 1.3140635 1.3503287 1.3503287 1.3747812 1.3747812 1.5063073 1.5063073 1.5356727 1.5356727 1.5730518 1.5730518 1.6512456 1.6512456 1.7098279 1.7098279 1.7591300 1.7591300 1.7937464 1.7937464 1.8111283 1.8111283 1.9261599 1.9261599 1.9659871 1.9659871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14813 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141296 -6.5141296 -6.5140949 -6.5140949 -6.5119922 -6.5119922 -6.5116742 -6.5116742 -6.5045736 -6.5045736 -6.5045246 -6.5045246 -5.7619073 -5.7619073 -3.3039495 -3.3039495 -3.2772051 -3.2772051 -3.2565012 -3.2565012 -1.5148295 -1.5148295 -1.5092786 -1.5092786 -1.5085060 -1.5085060 -1.5056712 -1.5056712 -1.5031247 -1.5031247 -1.5025673 -1.5025673 -1.5022191 -1.5022191 -1.5017621 -1.5017621 -1.4990401 -1.4990401 -1.4969907 -1.4969907 -0.2402470 -0.2402470 -0.0310918 -0.0310918 0.2322673 0.2322673 0.3782018 0.3782018 0.4558605 0.4558605 0.4818917 0.4818917 0.5128332 0.5128332 0.5304336 0.5304336 0.5569161 0.5569161 0.6900525 0.6900525 0.7842335 0.7842335 0.8074449 0.8074449 0.8893886 0.8893886 1.1262190 1.1262190 1.2192991 1.2192991 1.3146562 1.3146562 1.3497365 1.3497365 1.3745126 1.3745126 1.5061833 1.5061833 1.5357968 1.5357968 1.5735599 1.5735599 1.6507430 1.6507430 1.7095065 1.7095065 1.7584247 1.7584247 1.7934852 1.7934852 1.8110039 1.8110039 1.9253836 1.9253836 1.9660346 1.9660346 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14758 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141294 -6.5141294 -6.5140947 -6.5140947 -6.5119922 -6.5119922 -6.5116742 -6.5116742 -6.5045736 -6.5045736 -6.5045246 -6.5045246 -5.7619073 -5.7619073 -3.3039478 -3.3039478 -3.2772053 -3.2772053 -3.2565014 -3.2565014 -1.5148381 -1.5148381 -1.5092742 -1.5092742 -1.5085183 -1.5085183 -1.5056672 -1.5056672 -1.5031249 -1.5031249 -1.5025668 -1.5025668 -1.5022159 -1.5022159 -1.5017619 -1.5017619 -1.4990407 -1.4990407 -1.4969911 -1.4969911 -0.2404168 -0.2404168 -0.0312221 -0.0312221 0.2321096 0.2321096 0.3780905 0.3780905 0.4559310 0.4559310 0.4820753 0.4820753 0.5128135 0.5128135 0.5305754 0.5305754 0.5568880 0.5568880 0.6904888 0.6904888 0.7841812 0.7841812 0.8073525 0.8073525 0.8901835 0.8901835 1.1267276 1.1267276 1.2196023 1.2196023 1.3152457 1.3152457 1.3491377 1.3491377 1.3742516 1.3742516 1.5060577 1.5060577 1.5359167 1.5359167 1.5740691 1.5740691 1.6502506 1.6502506 1.7091773 1.7091773 1.7577238 1.7577238 1.7932286 1.7932286 1.8108804 1.8108804 1.9246058 1.9246058 1.9660800 1.9660800 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)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14703 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141292 -6.5141292 -6.5140944 -6.5140944 -6.5119922 -6.5119922 -6.5116742 -6.5116742 -6.5045736 -6.5045736 -6.5045246 -6.5045246 -5.7619074 -5.7619074 -3.3039461 -3.3039461 -3.2772055 -3.2772055 -3.2565015 -3.2565015 -1.5148467 -1.5148467 -1.5092698 -1.5092698 -1.5085305 -1.5085305 -1.5056631 -1.5056631 -1.5031250 -1.5031250 -1.5025663 -1.5025663 -1.5022127 -1.5022127 -1.5017617 -1.5017617 -1.4990412 -1.4990412 -1.4969915 -1.4969915 -0.2405860 -0.2405860 -0.0313520 -0.0313520 0.2319524 0.2319524 0.3779794 0.3779794 0.4560013 0.4560013 0.4822577 0.4822577 0.5127933 0.5127933 0.5307167 0.5307167 0.5568599 0.5568599 0.6909268 0.6909268 0.7841295 0.7841295 0.8072602 0.8072602 0.8909792 0.8909792 1.1272332 1.1272332 1.2199073 1.2199073 1.3158316 1.3158316 1.3485330 1.3485330 1.3739980 1.3739980 1.5059302 1.5059302 1.5360323 1.5360323 1.5745793 1.5745793 1.6497685 1.6497685 1.7088400 1.7088400 1.7570278 1.7570278 1.7929764 1.7929764 1.8107578 1.8107578 1.9238266 1.9238266 1.9661233 1.9661233 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)) : 0.100 3670.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2330.550 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.14648 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141281 -6.5141281 -6.5140909 -6.5140909 -6.5119891 -6.5119891 -6.5116729 -6.5116729 -6.5045714 -6.5045714 -6.5045238 -6.5045238 -5.7619075 -5.7619075 -3.3039441 -3.3039441 -3.2772053 -3.2772053 -3.2565015 -3.2565015 -1.5148546 -1.5148546 -1.5091891 -1.5091891 -1.5085397 -1.5085397 -1.5056404 -1.5056404 -1.5030731 -1.5030731 -1.5025527 -1.5025527 -1.5022039 -1.5022039 -1.5017396 -1.5017396 -1.4990302 -1.4990302 -1.4969845 -1.4969845 -0.2407545 -0.2407545 -0.0314810 -0.0314810 0.2317957 0.2317957 0.3778686 0.3778686 0.4560743 0.4560743 0.4824390 0.4824390 0.5127759 0.5127759 0.5308580 0.5308580 0.5568353 0.5568353 0.6913669 0.6913669 0.7840789 0.7840789 0.8071705 0.8071705 0.8917785 0.8917785 1.1277364 1.1277364 1.2202179 1.2202179 1.3164170 1.3164170 1.3479248 1.3479248 1.3737668 1.3737668 1.5058048 1.5058048 1.5361450 1.5361450 1.5750966 1.5750966 1.6493036 1.6493036 1.7085087 1.7085087 1.7563864 1.7563864 1.7927307 1.7927307 1.8106558 1.8106558 1.9230785 1.9230785 1.9661743 1.9661743 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3058.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2224.616 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.14593 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141280 -6.5141280 -6.5140907 -6.5140907 -6.5119891 -6.5119891 -6.5116729 -6.5116729 -6.5045715 -6.5045715 -6.5045238 -6.5045238 -5.7619075 -5.7619075 -3.3039424 -3.3039424 -3.2772054 -3.2772054 -3.2565016 -3.2565016 -1.5148632 -1.5148632 -1.5091847 -1.5091847 -1.5085519 -1.5085519 -1.5056364 -1.5056364 -1.5030735 -1.5030735 -1.5025522 -1.5025522 -1.5022006 -1.5022006 -1.5017393 -1.5017393 -1.4990308 -1.4990308 -1.4969849 -1.4969849 -0.2409224 -0.2409224 -0.0316100 -0.0316100 0.2316396 0.2316396 0.3777578 0.3777578 0.4561442 0.4561442 0.4826191 0.4826191 0.5127548 0.5127548 0.5309981 0.5309981 0.5568068 0.5568068 0.6918081 0.6918081 0.7840285 0.7840285 0.8070786 0.8070786 0.8925756 0.8925756 1.1282359 1.1282359 1.2205265 1.2205265 1.3169936 1.3169936 1.3473110 1.3473110 1.3735277 1.3735277 1.5056735 1.5056735 1.5362512 1.5362512 1.5756089 1.5756089 1.6488427 1.6488427 1.7081551 1.7081551 1.7557009 1.7557009 1.7924868 1.7924868 1.8105349 1.8105349 1.9222971 1.9222971 1.9662135 1.9662135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.7 (INIT = 0.1 + K-POINTS = 0.7) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.1 + K-POINTS = 0.7) Maximum WALL clock time: 242.684246063232 Maximum CPU time: 241.470000000000