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 = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.32770 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120074 -6.5120074 -6.5116781 -6.5116781 -6.5045827 -6.5045827 -6.5045307 -6.5045307 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161931 -1.5161931 -1.5103205 -1.5103205 -1.5084703 -1.5084703 -1.5053978 -1.5053978 -1.5035474 -1.5035474 -1.5027447 -1.5027447 -1.5017315 -1.5017315 -1.5014081 -1.5014081 -1.4990726 -1.4990726 -1.4969485 -1.4969485 -0.2264007 -0.2264007 -0.1344750 -0.1344750 0.2691350 0.2691350 0.4145819 0.4145819 0.4832915 0.4832915 0.4930562 0.4930562 0.5145141 0.5145141 0.5168830 0.5168830 0.5435825 0.5435825 0.7074847 0.7074847 0.8419032 0.8419032 0.8883647 0.8883647 0.9555558 0.9555558 1.0488075 1.0488075 1.1609542 1.1609542 1.2533122 1.2533122 1.3330756 1.3330756 1.4296197 1.4296197 1.4745785 1.4745785 1.5449534 1.5449534 1.6517606 1.6517606 1.6612355 1.6612355 1.7363309 1.7363309 1.7610084 1.7610084 1.8253257 1.8253257 1.8780133 1.8780133 1.9099674 1.9099674 1.9490531 1.9490531 1.9967352 1.9967352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.32883 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120075 -6.5120075 -6.5116781 -6.5116781 -6.5045827 -6.5045827 -6.5045307 -6.5045307 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161931 -1.5161931 -1.5103206 -1.5103206 -1.5084702 -1.5084702 -1.5053978 -1.5053978 -1.5035455 -1.5035455 -1.5027472 -1.5027472 -1.5017301 -1.5017301 -1.5014090 -1.5014090 -1.4990711 -1.4990711 -1.4969492 -1.4969492 -0.2262769 -0.2262769 -0.1347056 -0.1347056 0.2695924 0.2695924 0.4144553 0.4144553 0.4831042 0.4831042 0.4930356 0.4930356 0.5145364 0.5145364 0.5169414 0.5169414 0.5435258 0.5435258 0.7072076 0.7072076 0.8417547 0.8417547 0.8885154 0.8885154 0.9553354 0.9553354 1.0492849 1.0492849 1.1609481 1.1609481 1.2532995 1.2532995 1.3331418 1.3331418 1.4296676 1.4296676 1.4749483 1.4749483 1.5454555 1.5454555 1.6517327 1.6517327 1.6611915 1.6611915 1.7356832 1.7356832 1.7605647 1.7605647 1.8246158 1.8246158 1.8777714 1.8777714 1.9099995 1.9099995 1.9492107 1.9492107 1.9969753 1.9969753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2108.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.32995 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120075 -6.5120075 -6.5116780 -6.5116780 -6.5045826 -6.5045826 -6.5045308 -6.5045308 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161930 -1.5161930 -1.5103207 -1.5103207 -1.5084701 -1.5084701 -1.5053978 -1.5053978 -1.5035435 -1.5035435 -1.5027498 -1.5027498 -1.5017287 -1.5017287 -1.5014099 -1.5014099 -1.4990697 -1.4990697 -1.4969498 -1.4969498 -0.2261530 -0.2261530 -0.1349358 -0.1349358 0.2700496 0.2700496 0.4143272 0.4143272 0.4829173 0.4829173 0.4930152 0.4930152 0.5145587 0.5145587 0.5170003 0.5170003 0.5434693 0.5434693 0.7069318 0.7069318 0.8416070 0.8416070 0.8886664 0.8886664 0.9551149 0.9551149 1.0497627 1.0497627 1.1609419 1.1609419 1.2532815 1.2532815 1.3332035 1.3332035 1.4297269 1.4297269 1.4753177 1.4753177 1.5459578 1.5459578 1.6517046 1.6517046 1.6611469 1.6611469 1.7350347 1.7350347 1.7601227 1.7601227 1.8239032 1.8239032 1.8775311 1.8775311 1.9100308 1.9100308 1.9493692 1.9493692 1.9972074 1.9972074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2108.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33108 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120075 -6.5120075 -6.5116780 -6.5116780 -6.5045825 -6.5045825 -6.5045309 -6.5045309 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161929 -1.5161929 -1.5103207 -1.5103207 -1.5084701 -1.5084701 -1.5053978 -1.5053978 -1.5035415 -1.5035415 -1.5027523 -1.5027523 -1.5017273 -1.5017273 -1.5014108 -1.5014108 -1.4990682 -1.4990682 -1.4969505 -1.4969505 -0.2260291 -0.2260291 -0.1351655 -0.1351655 0.2705067 0.2705067 0.4141978 0.4141978 0.4827309 0.4827309 0.4929948 0.4929948 0.5145808 0.5145808 0.5170594 0.5170594 0.5434128 0.5434128 0.7066572 0.7066572 0.8414600 0.8414600 0.8888178 0.8888178 0.9548945 0.9548945 1.0502408 1.0502408 1.1609354 1.1609354 1.2532583 1.2532583 1.3332604 1.3332604 1.4297973 1.4297973 1.4756867 1.4756867 1.5464603 1.5464603 1.6516762 1.6516762 1.6611016 1.6611016 1.7343855 1.7343855 1.7596824 1.7596824 1.8231882 1.8231882 1.8772925 1.8772925 1.9100615 1.9100615 1.9495286 1.9495286 1.9974313 1.9974313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2108.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33221 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120075 -6.5120075 -6.5116780 -6.5116780 -6.5045824 -6.5045824 -6.5045310 -6.5045310 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161928 -1.5161928 -1.5103208 -1.5103208 -1.5084700 -1.5084700 -1.5053978 -1.5053978 -1.5035395 -1.5035395 -1.5027548 -1.5027548 -1.5017260 -1.5017260 -1.5014116 -1.5014116 -1.4990668 -1.4990668 -1.4969511 -1.4969511 -0.2259051 -0.2259051 -0.1353947 -0.1353947 0.2709636 0.2709636 0.4140671 0.4140671 0.4825450 0.4825450 0.4929746 0.4929746 0.5146028 0.5146028 0.5171188 0.5171188 0.5433565 0.5433565 0.7063839 0.7063839 0.8413138 0.8413138 0.8889696 0.8889696 0.9546740 0.9546740 1.0507191 1.0507191 1.1609288 1.1609288 1.2532300 1.2532300 1.3333127 1.3333127 1.4298790 1.4298790 1.4760554 1.4760554 1.5469630 1.5469630 1.6516476 1.6516476 1.6610558 1.6610558 1.7337357 1.7337357 1.7592437 1.7592437 1.8224709 1.8224709 1.8770556 1.8770556 1.9100916 1.9100916 1.9496888 1.9496888 1.9976468 1.9976468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2108.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33333 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120075 -6.5120075 -6.5116780 -6.5116780 -6.5045823 -6.5045823 -6.5045310 -6.5045310 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161928 -1.5161928 -1.5103209 -1.5103209 -1.5084699 -1.5084699 -1.5053978 -1.5053978 -1.5035375 -1.5035375 -1.5027573 -1.5027573 -1.5017246 -1.5017246 -1.5014125 -1.5014125 -1.4990654 -1.4990654 -1.4969518 -1.4969518 -0.2257811 -0.2257811 -0.1356234 -0.1356234 0.2714204 0.2714204 0.4139350 0.4139350 0.4823595 0.4823595 0.4929545 0.4929545 0.5146247 0.5146247 0.5171786 0.5171786 0.5433003 0.5433003 0.7061119 0.7061119 0.8411685 0.8411685 0.8891217 0.8891217 0.9544534 0.9544534 1.0511977 1.0511977 1.1609219 1.1609219 1.2531966 1.2531966 1.3333603 1.3333603 1.4299718 1.4299718 1.4764236 1.4764236 1.5474659 1.5474659 1.6516188 1.6516188 1.6610093 1.6610093 1.7330853 1.7330853 1.7588067 1.7588067 1.8217513 1.8217513 1.8768203 1.8768203 1.9101210 1.9101210 1.9498499 1.9498499 1.9978535 1.9978535 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3732.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2163.757 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33446 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140875 -6.5140875 -6.5140723 -6.5140723 -6.5120067 -6.5120067 -6.5116718 -6.5116718 -6.5045763 -6.5045763 -6.5045307 -6.5045307 -5.7619209 -5.7619209 -3.3037044 -3.3037044 -3.2772288 -3.2772288 -3.2565218 -3.2565218 -1.5161464 -1.5161464 -1.5103109 -1.5103109 -1.5084672 -1.5084672 -1.5053720 -1.5053720 -1.5034938 -1.5034938 -1.5027355 -1.5027355 -1.5016892 -1.5016892 -1.5013782 -1.5013782 -1.4990524 -1.4990524 -1.4969165 -1.4969165 -0.2256569 -0.2256569 -0.1358513 -0.1358513 0.2718772 0.2718772 0.4138026 0.4138026 0.4821765 0.4821765 0.4929413 0.4929413 0.5146466 0.5146466 0.5172390 0.5172390 0.5432443 0.5432443 0.7058440 0.7058440 0.8410263 0.8410263 0.8892773 0.8892773 0.9542345 0.9542345 1.0516769 1.0516769 1.1609171 1.1609171 1.2531611 1.2531611 1.3334048 1.3334048 1.4300807 1.4300807 1.4767920 1.4767920 1.5479727 1.5479727 1.6516049 1.6516049 1.6609630 1.6609630 1.7324706 1.7324706 1.7583748 1.7583748 1.8210490 1.8210490 1.8765876 1.8765876 1.9102286 1.9102286 1.9500308 1.9500308 1.9980825 1.9980825 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)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2127.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33559 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120059 -6.5120059 -6.5116678 -6.5116678 -6.5045743 -6.5045743 -6.5045296 -6.5045296 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772285 -3.2772285 -3.2565206 -3.2565206 -1.5161443 -1.5161443 -1.5103103 -1.5103103 -1.5084578 -1.5084578 -1.5053142 -1.5053142 -1.5034716 -1.5034716 -1.5027347 -1.5027347 -1.5016487 -1.5016487 -1.5013308 -1.5013308 -1.4990115 -1.4990115 -1.4969117 -1.4969117 -0.2255328 -0.2255328 -0.1360787 -0.1360787 0.2723343 0.2723343 0.4136697 0.4136697 0.4819934 0.4819934 0.4929220 0.4929220 0.5146849 0.5146849 0.5173009 0.5173009 0.5431895 0.5431895 0.7055799 0.7055799 0.8408834 0.8408834 0.8894324 0.8894324 0.9540146 0.9540146 1.0521572 1.0521572 1.1609098 1.1609098 1.2531187 1.2531187 1.3334469 1.3334469 1.4301976 1.4301976 1.4771620 1.4771620 1.5484761 1.5484761 1.6515779 1.6515779 1.6609244 1.6609244 1.7318467 1.7318467 1.7579963 1.7579963 1.8203582 1.8203582 1.8764491 1.8764491 1.9102614 1.9102614 1.9501938 1.9501938 1.9983035 1.9983035 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)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2127.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33671 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120059 -6.5120059 -6.5116678 -6.5116678 -6.5045742 -6.5045742 -6.5045296 -6.5045296 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772285 -3.2772285 -3.2565206 -3.2565206 -1.5161442 -1.5161442 -1.5103104 -1.5103104 -1.5084577 -1.5084577 -1.5053145 -1.5053145 -1.5034697 -1.5034697 -1.5027373 -1.5027373 -1.5016471 -1.5016471 -1.5013322 -1.5013322 -1.4990101 -1.4990101 -1.4969124 -1.4969124 -0.2254087 -0.2254087 -0.1363058 -0.1363058 0.2727904 0.2727904 0.4135334 0.4135334 0.4818096 0.4818096 0.4929023 0.4929023 0.5147063 0.5147063 0.5173615 0.5173615 0.5431337 0.5431337 0.7053118 0.7053118 0.8407405 0.8407405 0.8895855 0.8895855 0.9537940 0.9537940 1.0526364 1.0526364 1.1609023 1.1609023 1.2530707 1.2530707 1.3334802 1.3334802 1.4303234 1.4303234 1.4775288 1.4775288 1.5489794 1.5489794 1.6515482 1.6515482 1.6608761 1.6608761 1.7311947 1.7311947 1.7575643 1.7575643 1.8196329 1.8196329 1.8762184 1.8762184 1.9102888 1.9102888 1.9503566 1.9503566 1.9984822 1.9984822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33784 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120054 -6.5120054 -6.5116677 -6.5116677 -6.5045731 -6.5045731 -6.5045260 -6.5045260 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161435 -1.5161435 -1.5103050 -1.5103050 -1.5084576 -1.5084576 -1.5053147 -1.5053147 -1.5034275 -1.5034275 -1.5027309 -1.5027309 -1.5016456 -1.5016456 -1.5013336 -1.5013336 -1.4989944 -1.4989944 -1.4969030 -1.4969030 -0.2252845 -0.2252845 -0.1365320 -0.1365320 0.2732474 0.2732474 0.4133984 0.4133984 0.4816306 0.4816306 0.4928826 0.4928826 0.5147276 0.5147276 0.5174257 0.5174257 0.5430816 0.5430816 0.7050465 0.7050465 0.8405996 0.8405996 0.8897390 0.8897390 0.9535735 0.9535735 1.0531198 1.0531198 1.1608956 1.1608956 1.2530217 1.2530217 1.3335103 1.3335103 1.4304625 1.4304625 1.4778952 1.4778952 1.5494885 1.5494885 1.6515214 1.6515214 1.6608272 1.6608272 1.7305434 1.7305434 1.7571342 1.7571342 1.8189152 1.8189152 1.8759894 1.8759894 1.9103485 1.9103485 1.9505450 1.9505450 1.9986548 1.9986548 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.33896 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120054 -6.5120054 -6.5116677 -6.5116677 -6.5045731 -6.5045731 -6.5045260 -6.5045260 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161435 -1.5161435 -1.5103052 -1.5103052 -1.5084575 -1.5084575 -1.5053149 -1.5053149 -1.5034257 -1.5034257 -1.5027334 -1.5027334 -1.5016440 -1.5016440 -1.5013349 -1.5013349 -1.4989930 -1.4989930 -1.4969037 -1.4969037 -0.2251604 -0.2251604 -0.1367580 -0.1367580 0.2737030 0.2737030 0.4132594 0.4132594 0.4814480 0.4814480 0.4928632 0.4928632 0.5147488 0.5147488 0.5174868 0.5174868 0.5430259 0.5430259 0.7047809 0.7047809 0.8404583 0.8404583 0.8898928 0.8898928 0.9533529 0.9533529 1.0535992 1.0535992 1.1608877 1.1608877 1.2529641 1.2529641 1.3335341 1.3335341 1.4306100 1.4306100 1.4782610 1.4782610 1.5499921 1.5499921 1.6514910 1.6514910 1.6607777 1.6607777 1.7298907 1.7298907 1.7567058 1.7567058 1.8181865 1.8181865 1.8757621 1.8757621 1.9103749 1.9103749 1.9507091 1.9507091 1.9988145 1.9988145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34009 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120055 -6.5120055 -6.5116677 -6.5116677 -6.5045730 -6.5045730 -6.5045261 -6.5045261 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161434 -1.5161434 -1.5103053 -1.5103053 -1.5084574 -1.5084574 -1.5053151 -1.5053151 -1.5034240 -1.5034240 -1.5027360 -1.5027360 -1.5016425 -1.5016425 -1.5013363 -1.5013363 -1.4989916 -1.4989916 -1.4969045 -1.4969045 -0.2250363 -0.2250363 -0.1369834 -0.1369834 0.2741584 0.2741584 0.4131190 0.4131190 0.4812660 0.4812660 0.4928438 0.4928438 0.5147698 0.5147698 0.5175481 0.5175481 0.5429704 0.5429704 0.7045167 0.7045167 0.8403179 0.8403179 0.8900469 0.8900469 0.9531323 0.9531323 1.0540786 1.0540786 1.1608796 1.1608796 1.2529020 1.2529020 1.3335532 1.3335532 1.4307682 1.4307682 1.4786263 1.4786263 1.5504957 1.5504957 1.6514603 1.6514603 1.6607275 1.6607275 1.7292377 1.7292377 1.7562793 1.7562793 1.8174564 1.8174564 1.8755364 1.8755364 1.9104007 1.9104007 1.9508740 1.9508740 1.9989650 1.9989650 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34122 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120055 -6.5120055 -6.5116677 -6.5116677 -6.5045729 -6.5045729 -6.5045262 -6.5045262 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161434 -1.5161434 -1.5103054 -1.5103054 -1.5084573 -1.5084573 -1.5053153 -1.5053153 -1.5034222 -1.5034222 -1.5027386 -1.5027386 -1.5016409 -1.5016409 -1.5013377 -1.5013377 -1.4989902 -1.4989902 -1.4969053 -1.4969053 -0.2249122 -0.2249122 -0.1372082 -0.1372082 0.2746134 0.2746134 0.4129771 0.4129771 0.4810846 0.4810846 0.4928245 0.4928245 0.5147907 0.5147907 0.5176096 0.5176096 0.5429150 0.5429150 0.7042538 0.7042538 0.8401783 0.8401783 0.8902014 0.8902014 0.9529117 0.9529117 1.0545581 1.0545581 1.1608713 1.1608713 1.2528353 1.2528353 1.3335675 1.3335675 1.4309369 1.4309369 1.4789910 1.4789910 1.5509994 1.5509994 1.6514293 1.6514293 1.6606767 1.6606767 1.7285844 1.7285844 1.7558546 1.7558546 1.8167249 1.8167249 1.8753125 1.8753125 1.9104260 1.9104260 1.9510394 1.9510394 1.9991061 1.9991061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34234 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120055 -6.5120055 -6.5116676 -6.5116676 -6.5045729 -6.5045729 -6.5045262 -6.5045262 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161434 -1.5161434 -1.5103055 -1.5103055 -1.5084573 -1.5084573 -1.5053155 -1.5053155 -1.5034204 -1.5034204 -1.5027411 -1.5027411 -1.5016394 -1.5016394 -1.5013390 -1.5013390 -1.4989889 -1.4989889 -1.4969060 -1.4969060 -0.2247881 -0.2247881 -0.1374325 -0.1374325 0.2750682 0.2750682 0.4128339 0.4128339 0.4809039 0.4809039 0.4928054 0.4928054 0.5148115 0.5148115 0.5176714 0.5176714 0.5428597 0.5428597 0.7039922 0.7039922 0.8400395 0.8400395 0.8903561 0.8903561 0.9526912 0.9526912 1.0550376 1.0550376 1.1608629 1.1608629 1.2527641 1.2527641 1.3335772 1.3335772 1.4311162 1.4311162 1.4793551 1.4793551 1.5515031 1.5515031 1.6513979 1.6513979 1.6606253 1.6606253 1.7279311 1.7279311 1.7554319 1.7554319 1.8159921 1.8159921 1.8750902 1.8750902 1.9104508 1.9104508 1.9512054 1.9512054 1.9992379 1.9992379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34347 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120055 -6.5120055 -6.5116676 -6.5116676 -6.5045728 -6.5045728 -6.5045263 -6.5045263 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161433 -1.5161433 -1.5103056 -1.5103056 -1.5084572 -1.5084572 -1.5053157 -1.5053157 -1.5034186 -1.5034186 -1.5027437 -1.5027437 -1.5016378 -1.5016378 -1.5013404 -1.5013404 -1.4989875 -1.4989875 -1.4969068 -1.4969068 -0.2246640 -0.2246640 -0.1376561 -0.1376561 0.2755225 0.2755225 0.4126894 0.4126894 0.4807239 0.4807239 0.4927864 0.4927864 0.5148321 0.5148321 0.5177334 0.5177334 0.5428044 0.5428044 0.7037321 0.7037321 0.8399017 0.8399017 0.8905112 0.8905112 0.9524706 0.9524706 1.0555170 1.0555170 1.1608542 1.1608542 1.2526885 1.2526885 1.3335821 1.3335821 1.4313057 1.4313057 1.4797187 1.4797187 1.5520069 1.5520069 1.6513661 1.6513661 1.6605733 1.6605733 1.7272776 1.7272776 1.7550110 1.7550110 1.8152582 1.8152582 1.8748695 1.8748695 1.9104751 1.9104751 1.9513720 1.9513720 1.9993603 1.9993603 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34459 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120055 -6.5120055 -6.5116676 -6.5116676 -6.5045727 -6.5045727 -6.5045264 -6.5045264 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161433 -1.5161433 -1.5103058 -1.5103058 -1.5084571 -1.5084571 -1.5053159 -1.5053159 -1.5034168 -1.5034168 -1.5027462 -1.5027462 -1.5016362 -1.5016362 -1.5013417 -1.5013417 -1.4989861 -1.4989861 -1.4969075 -1.4969075 -0.2245400 -0.2245400 -0.1378791 -0.1378791 0.2759766 0.2759766 0.4125434 0.4125434 0.4805446 0.4805446 0.4927676 0.4927676 0.5148526 0.5148526 0.5177956 0.5177956 0.5427493 0.5427493 0.7034732 0.7034732 0.8397646 0.8397646 0.8906666 0.8906666 0.9522502 0.9522502 1.0559964 1.0559964 1.1608453 1.1608453 1.2526085 1.2526085 1.3335824 1.3335824 1.4315056 1.4315056 1.4800816 1.4800816 1.5525107 1.5525107 1.6513340 1.6513340 1.6605207 1.6605207 1.7266242 1.7266242 1.7545921 1.7545921 1.8145232 1.8145232 1.8746506 1.8746506 1.9104989 1.9104989 1.9515392 1.9515392 1.9994734 1.9994734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34572 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120055 -6.5120055 -6.5116676 -6.5116676 -6.5045727 -6.5045727 -6.5045264 -6.5045264 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161433 -1.5161433 -1.5103059 -1.5103059 -1.5084570 -1.5084570 -1.5053161 -1.5053161 -1.5034150 -1.5034150 -1.5027488 -1.5027488 -1.5016347 -1.5016347 -1.5013431 -1.5013431 -1.4989848 -1.4989848 -1.4969083 -1.4969083 -0.2244160 -0.2244160 -0.1381015 -0.1381015 0.2764302 0.2764302 0.4123961 0.4123961 0.4803661 0.4803661 0.4927488 0.4927488 0.5148730 0.5148730 0.5178580 0.5178580 0.5426944 0.5426944 0.7032158 0.7032158 0.8396285 0.8396285 0.8908223 0.8908223 0.9520297 0.9520297 1.0564757 1.0564757 1.1608362 1.1608362 1.2525243 1.2525243 1.3335781 1.3335781 1.4317156 1.4317156 1.4804438 1.4804438 1.5530145 1.5530145 1.6513015 1.6513015 1.6604674 1.6604674 1.7259707 1.7259707 1.7541752 1.7541752 1.8137873 1.8137873 1.8744333 1.8744333 1.9105223 1.9105223 1.9517069 1.9517069 1.9995772 1.9995772 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34685 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120056 -6.5120056 -6.5116676 -6.5116676 -6.5045726 -6.5045726 -6.5045265 -6.5045265 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161432 -1.5161432 -1.5103060 -1.5103060 -1.5084569 -1.5084569 -1.5053163 -1.5053163 -1.5034132 -1.5034132 -1.5027513 -1.5027513 -1.5016331 -1.5016331 -1.5013444 -1.5013444 -1.4989834 -1.4989834 -1.4969090 -1.4969090 -0.2242921 -0.2242921 -0.1383232 -0.1383232 0.2768835 0.2768835 0.4122473 0.4122473 0.4801883 0.4801883 0.4927302 0.4927302 0.5148932 0.5148932 0.5179207 0.5179207 0.5426395 0.5426395 0.7029598 0.7029598 0.8394932 0.8394932 0.8909784 0.8909784 0.9518093 0.9518093 1.0569548 1.0569548 1.1608270 1.1608270 1.2524359 1.2524359 1.3335692 1.3335692 1.4319355 1.4319355 1.4808054 1.4808054 1.5535183 1.5535183 1.6512685 1.6512685 1.6604135 1.6604135 1.7253174 1.7253174 1.7537602 1.7537602 1.8130506 1.8130506 1.8742177 1.8742177 1.9105451 1.9105451 1.9518751 1.9518751 1.9996719 1.9996719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34797 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120056 -6.5120056 -6.5116676 -6.5116676 -6.5045725 -6.5045725 -6.5045266 -6.5045266 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161432 -1.5161432 -1.5103061 -1.5103061 -1.5084568 -1.5084568 -1.5053165 -1.5053165 -1.5034114 -1.5034114 -1.5027539 -1.5027539 -1.5016315 -1.5016315 -1.5013458 -1.5013458 -1.4989821 -1.4989821 -1.4969097 -1.4969097 -0.2241682 -0.2241682 -0.1385443 -0.1385443 0.2773363 0.2773363 0.4120973 0.4120973 0.4800112 0.4800112 0.4927117 0.4927117 0.5149133 0.5149133 0.5179835 0.5179835 0.5425847 0.5425847 0.7027051 0.7027051 0.8393588 0.8393588 0.8911347 0.8911347 0.9515890 0.9515890 1.0574338 1.0574338 1.1608175 1.1608175 1.2523434 1.2523434 1.3335558 1.3335558 1.4321654 1.4321654 1.4811662 1.4811662 1.5540220 1.5540220 1.6512352 1.6512352 1.6603590 1.6603590 1.7246642 1.7246642 1.7533473 1.7533473 1.8123132 1.8123132 1.8740037 1.8740037 1.9105675 1.9105675 1.9520438 1.9520438 1.9997574 1.9997574 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.34910 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120056 -6.5120056 -6.5116676 -6.5116676 -6.5045725 -6.5045725 -6.5045266 -6.5045266 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161432 -1.5161432 -1.5103062 -1.5103062 -1.5084568 -1.5084568 -1.5053167 -1.5053167 -1.5034096 -1.5034096 -1.5027564 -1.5027564 -1.5016300 -1.5016300 -1.5013471 -1.5013471 -1.4989808 -1.4989808 -1.4969104 -1.4969104 -0.2240444 -0.2240444 -0.1387647 -0.1387647 0.2777887 0.2777887 0.4119458 0.4119458 0.4798350 0.4798350 0.4926934 0.4926934 0.5149333 0.5149333 0.5180465 0.5180465 0.5425300 0.5425300 0.7024519 0.7024519 0.8392252 0.8392252 0.8912913 0.8912913 0.9513687 0.9513687 1.0579126 1.0579126 1.1608078 1.1608078 1.2522468 1.2522468 1.3335380 1.3335380 1.4324049 1.4324049 1.4815264 1.4815264 1.5545257 1.5545257 1.6512014 1.6512014 1.6603038 1.6603038 1.7240112 1.7240112 1.7529364 1.7529364 1.8115752 1.8115752 1.8737914 1.8737914 1.9105895 1.9105895 1.9522129 1.9522129 1.9998339 1.9998339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35023 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120056 -6.5120056 -6.5116676 -6.5116676 -6.5045724 -6.5045724 -6.5045267 -6.5045267 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772278 -3.2772278 -3.2565193 -3.2565193 -1.5161431 -1.5161431 -1.5103063 -1.5103063 -1.5084567 -1.5084567 -1.5053169 -1.5053169 -1.5034077 -1.5034077 -1.5027590 -1.5027590 -1.5016284 -1.5016284 -1.5013485 -1.5013485 -1.4989794 -1.4989794 -1.4969112 -1.4969112 -0.2239206 -0.2239206 -0.1389845 -0.1389845 0.2782406 0.2782406 0.4117930 0.4117930 0.4796596 0.4796596 0.4926751 0.4926751 0.5149531 0.5149531 0.5181097 0.5181097 0.5424755 0.5424755 0.7022001 0.7022001 0.8390926 0.8390926 0.8914482 0.8914482 0.9511484 0.9511484 1.0583912 1.0583912 1.1607980 1.1607980 1.2521463 1.2521463 1.3335157 1.3335157 1.4326540 1.4326540 1.4818857 1.4818857 1.5550294 1.5550294 1.6511672 1.6511672 1.6602481 1.6602481 1.7233584 1.7233584 1.7525276 1.7525276 1.8108367 1.8108367 1.8735808 1.8735808 1.9106110 1.9106110 1.9523826 1.9523826 1.9999015 1.9999015 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35135 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120056 -6.5120056 -6.5116676 -6.5116676 -6.5045724 -6.5045724 -6.5045267 -6.5045267 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161431 -1.5161431 -1.5103064 -1.5103064 -1.5084566 -1.5084566 -1.5053171 -1.5053171 -1.5034059 -1.5034059 -1.5027615 -1.5027615 -1.5016268 -1.5016268 -1.5013498 -1.5013498 -1.4989781 -1.4989781 -1.4969119 -1.4969119 -0.2237970 -0.2237970 -0.1392036 -0.1392036 0.2786921 0.2786921 0.4116388 0.4116388 0.4794850 0.4794850 0.4926570 0.4926570 0.5149728 0.5149728 0.5181730 0.5181730 0.5424210 0.5424210 0.7019497 0.7019497 0.8389608 0.8389608 0.8916054 0.8916054 0.9509283 0.9509283 1.0588695 1.0588695 1.1607879 1.1607879 1.2520418 1.2520418 1.3334892 1.3334892 1.4329126 1.4329126 1.4822444 1.4822444 1.5555329 1.5555329 1.6511324 1.6511324 1.6601917 1.6601917 1.7227060 1.7227060 1.7521209 1.7521209 1.8100978 1.8100978 1.8733718 1.8733718 1.9106322 1.9106322 1.9525527 1.9525527 1.9999604 1.9999604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35248 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120056 -6.5120056 -6.5116676 -6.5116676 -6.5045723 -6.5045723 -6.5045268 -6.5045268 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161431 -1.5161431 -1.5103065 -1.5103065 -1.5084565 -1.5084565 -1.5053173 -1.5053173 -1.5034041 -1.5034041 -1.5027641 -1.5027641 -1.5016253 -1.5016253 -1.5013512 -1.5013512 -1.4989768 -1.4989768 -1.4969126 -1.4969126 -0.2236734 -0.2236734 -0.1394220 -0.1394220 0.2791430 0.2791430 0.4114833 0.4114833 0.4793113 0.4793113 0.4926390 0.4926390 0.5149924 0.5149924 0.5182366 0.5182366 0.5423667 0.5423667 0.7017007 0.7017007 0.8388299 0.8388299 0.8917629 0.8917629 0.9507082 0.9507082 1.0593475 1.0593475 1.1607777 1.1607777 1.2519334 1.2519334 1.3334583 1.3334583 1.4331805 1.4331805 1.4826022 1.4826022 1.5560364 1.5560364 1.6510972 1.6510972 1.6601346 1.6601346 1.7220540 1.7220540 1.7517163 1.7517163 1.8093586 1.8093586 1.8731645 1.8731645 1.9106529 1.9106529 1.9527232 1.9527232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35360 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120057 -6.5120057 -6.5116676 -6.5116676 -6.5045722 -6.5045722 -6.5045269 -6.5045269 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161430 -1.5161430 -1.5103066 -1.5103066 -1.5084564 -1.5084564 -1.5053175 -1.5053175 -1.5034022 -1.5034022 -1.5027666 -1.5027666 -1.5016237 -1.5016237 -1.5013525 -1.5013525 -1.4989754 -1.4989754 -1.4969133 -1.4969133 -0.2235499 -0.2235499 -0.1396397 -0.1396397 0.2795935 0.2795935 0.4113264 0.4113264 0.4791385 0.4791385 0.4926212 0.4926212 0.5150118 0.5150118 0.5183002 0.5183002 0.5423124 0.5423124 0.7014532 0.7014532 0.8386999 0.8386999 0.8919207 0.8919207 0.9504882 0.9504882 1.0598252 1.0598252 1.1607673 1.1607673 1.2518213 1.2518213 1.3334233 1.3334233 1.4334574 1.4334574 1.4829592 1.4829592 1.5565397 1.5565397 1.6510615 1.6510615 1.6600770 1.6600770 1.7214024 1.7214024 1.7513138 1.7513138 1.8086192 1.8086192 1.8729589 1.8729589 1.9106732 1.9106732 1.9528941 1.9528941 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35473 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120057 -6.5120057 -6.5116676 -6.5116676 -6.5045722 -6.5045722 -6.5045269 -6.5045269 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161430 -1.5161430 -1.5103067 -1.5103067 -1.5084563 -1.5084563 -1.5053176 -1.5053176 -1.5034004 -1.5034004 -1.5027692 -1.5027692 -1.5016221 -1.5016221 -1.5013539 -1.5013539 -1.4989741 -1.4989741 -1.4969140 -1.4969140 -0.2234265 -0.2234265 -0.1398567 -0.1398567 0.2800433 0.2800433 0.4111681 0.4111681 0.4789665 0.4789665 0.4926034 0.4926034 0.5150311 0.5150311 0.5183641 0.5183641 0.5422583 0.5422583 0.7012071 0.7012071 0.8385709 0.8385709 0.8920788 0.8920788 0.9502683 0.9502683 1.0603025 1.0603025 1.1607567 1.1607567 1.2517055 1.2517055 1.3333842 1.3333842 1.4337434 1.4337434 1.4833154 1.4833154 1.5570429 1.5570429 1.6510252 1.6510252 1.6600188 1.6600188 1.7207514 1.7207514 1.7509135 1.7509135 1.8078796 1.8078796 1.8727549 1.8727549 1.9106932 1.9106932 1.9530654 1.9530654 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for 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) : 0.1 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35586 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140706 -6.5140706 -6.5120057 -6.5120057 -6.5116675 -6.5116675 -6.5045721 -6.5045721 -6.5045270 -6.5045270 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161429 -1.5161429 -1.5103068 -1.5103068 -1.5084563 -1.5084563 -1.5053178 -1.5053178 -1.5033985 -1.5033985 -1.5027717 -1.5027717 -1.5016205 -1.5016205 -1.5013552 -1.5013552 -1.4989728 -1.4989728 -1.4969147 -1.4969147 -0.2233033 -0.2233033 -0.1400729 -0.1400729 0.2804927 0.2804927 0.4110085 0.4110085 0.4787954 0.4787954 0.4925858 0.4925858 0.5150503 0.5150503 0.5184280 0.5184280 0.5422043 0.5422043 0.7009625 0.7009625 0.8384427 0.8384427 0.8922371 0.8922371 0.9500485 0.9500485 1.0607794 1.0607794 1.1607459 1.1607459 1.2515860 1.2515860 1.3333410 1.3333410 1.4340381 1.4340381 1.4836706 1.4836706 1.5575459 1.5575459 1.6509884 1.6509884 1.6599599 1.6599599 1.7201009 1.7201009 1.7505154 1.7505154 1.8071401 1.8071401 1.8725525 1.8725525 1.9107128 1.9107128 1.9532372 1.9532372 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35698 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140706 -6.5140706 -6.5120057 -6.5120057 -6.5116675 -6.5116675 -6.5045720 -6.5045720 -6.5045271 -6.5045271 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161429 -1.5161429 -1.5103069 -1.5103069 -1.5084562 -1.5084562 -1.5053180 -1.5053180 -1.5033966 -1.5033966 -1.5027742 -1.5027742 -1.5016190 -1.5016190 -1.5013565 -1.5013565 -1.4989715 -1.4989715 -1.4969154 -1.4969154 -0.2231801 -0.2231801 -0.1402884 -0.1402884 0.2809414 0.2809414 0.4108476 0.4108476 0.4786253 0.4786253 0.4925684 0.4925684 0.5150693 0.5150693 0.5184921 0.5184921 0.5421503 0.5421503 0.7007194 0.7007194 0.8383154 0.8383154 0.8923957 0.8923957 0.9498288 0.9498288 1.0612559 1.0612559 1.1607349 1.1607349 1.2514629 1.2514629 1.3332939 1.3332939 1.4343414 1.4343414 1.4840251 1.4840251 1.5580488 1.5580488 1.6509510 1.6509510 1.6599004 1.6599004 1.7194510 1.7194510 1.7501195 1.7501195 1.8064007 1.8064007 1.8723518 1.8723518 1.9107320 1.9107320 1.9534093 1.9534093 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) : 0.1 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 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35811 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120057 -6.5120057 -6.5116675 -6.5116675 -6.5045720 -6.5045720 -6.5045271 -6.5045271 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161429 -1.5161429 -1.5103070 -1.5103070 -1.5084561 -1.5084561 -1.5053181 -1.5053181 -1.5033948 -1.5033948 -1.5027768 -1.5027768 -1.5016174 -1.5016174 -1.5013579 -1.5013579 -1.4989702 -1.4989702 -1.4969161 -1.4969161 -0.2230571 -0.2230571 -0.1405032 -0.1405032 0.2813895 0.2813895 0.4106854 0.4106854 0.4784561 0.4784561 0.4925510 0.4925510 0.5150882 0.5150882 0.5185564 0.5185564 0.5420965 0.5420965 0.7004777 0.7004777 0.8381891 0.8381891 0.8925546 0.8925546 0.9496093 0.9496093 1.0617320 1.0617320 1.1607237 1.1607237 1.2513364 1.2513364 1.3332430 1.3332430 1.4346533 1.4346533 1.4843785 1.4843785 1.5585515 1.5585515 1.6509131 1.6509131 1.6598403 1.6598403 1.7188018 1.7188018 1.7497259 1.7497259 1.8056615 1.8056615 1.8721527 1.8721527 1.9107509 1.9107509 1.9535818 1.9535818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.35923 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120057 -6.5120057 -6.5116675 -6.5116675 -6.5045719 -6.5045719 -6.5045272 -6.5045272 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161428 -1.5161428 -1.5103071 -1.5103071 -1.5084560 -1.5084560 -1.5053183 -1.5053183 -1.5033929 -1.5033929 -1.5027793 -1.5027793 -1.5016158 -1.5016158 -1.5013592 -1.5013592 -1.4989689 -1.4989689 -1.4969168 -1.4969168 -0.2229343 -0.2229343 -0.1407172 -0.1407172 0.2818369 0.2818369 0.4105218 0.4105218 0.4782879 0.4782879 0.4925338 0.4925338 0.5151070 0.5151070 0.5186207 0.5186207 0.5420428 0.5420428 0.7002376 0.7002376 0.8380636 0.8380636 0.8927137 0.8927137 0.9493898 0.9493898 1.0622075 1.0622075 1.1607123 1.1607123 1.2512064 1.2512064 1.3331882 1.3331882 1.4349734 1.4349734 1.4847311 1.4847311 1.5590539 1.5590539 1.6508745 1.6508745 1.6597796 1.6597796 1.7181535 1.7181535 1.7493345 1.7493345 1.8049225 1.8049225 1.8719553 1.8719553 1.9107694 1.9107694 1.9537547 1.9537547 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36036 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120057 -6.5120057 -6.5116675 -6.5116675 -6.5045719 -6.5045719 -6.5045272 -6.5045272 -5.7619208 -5.7619208 -3.3037035 -3.3037035 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161428 -1.5161428 -1.5103071 -1.5103071 -1.5084560 -1.5084560 -1.5053185 -1.5053185 -1.5033910 -1.5033910 -1.5027819 -1.5027819 -1.5016142 -1.5016142 -1.5013605 -1.5013605 -1.4989676 -1.4989676 -1.4969175 -1.4969175 -0.2228116 -0.2228116 -0.1409305 -0.1409305 0.2822837 0.2822837 0.4103570 0.4103570 0.4781207 0.4781207 0.4925167 0.4925167 0.5151256 0.5151256 0.5186851 0.5186851 0.5419892 0.5419892 0.6999989 0.6999989 0.8379391 0.8379391 0.8928731 0.8928731 0.9491705 0.9491705 1.0626825 1.0626825 1.1607008 1.1607008 1.2510730 1.2510730 1.3331298 1.3331298 1.4353016 1.4353016 1.4850827 1.4850827 1.5595562 1.5595562 1.6508352 1.6508352 1.6597183 1.6597183 1.7175059 1.7175059 1.7489454 1.7489454 1.8041840 1.8041840 1.8717596 1.8717596 1.9107876 1.9107876 1.9539279 1.9539279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36149 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120058 -6.5120058 -6.5116675 -6.5116675 -6.5045718 -6.5045718 -6.5045273 -6.5045273 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161427 -1.5161427 -1.5103072 -1.5103072 -1.5084559 -1.5084559 -1.5053186 -1.5053186 -1.5033891 -1.5033891 -1.5027844 -1.5027844 -1.5016127 -1.5016127 -1.5013618 -1.5013618 -1.4989664 -1.4989664 -1.4969181 -1.4969181 -0.2226890 -0.2226890 -0.1411429 -0.1411429 0.2827299 0.2827299 0.4101908 0.4101908 0.4779545 0.4779545 0.4924997 0.4924997 0.5151441 0.5151441 0.5187497 0.5187497 0.5419357 0.5419357 0.6997618 0.6997618 0.8378155 0.8378155 0.8930327 0.8930327 0.9489513 0.9489513 1.0631569 1.0631569 1.1606891 1.1606891 1.2509363 1.2509363 1.3330678 1.3330678 1.4356377 1.4356377 1.4854332 1.4854332 1.5600582 1.5600582 1.6507953 1.6507953 1.6596564 1.6596564 1.7168593 1.7168593 1.7485586 1.7485586 1.8034459 1.8034459 1.8715655 1.8715655 1.9108055 1.9108055 1.9541014 1.9541014 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) : 0.1 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36261 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120058 -6.5120058 -6.5116675 -6.5116675 -6.5045717 -6.5045717 -6.5045274 -6.5045274 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161427 -1.5161427 -1.5103073 -1.5103073 -1.5084558 -1.5084558 -1.5053188 -1.5053188 -1.5033872 -1.5033872 -1.5027869 -1.5027869 -1.5016111 -1.5016111 -1.5013632 -1.5013632 -1.4989651 -1.4989651 -1.4969188 -1.4969188 -0.2225666 -0.2225666 -0.1413546 -0.1413546 0.2831753 0.2831753 0.4100234 0.4100234 0.4777892 0.4777892 0.4924829 0.4924829 0.5151624 0.5151624 0.5188143 0.5188143 0.5418823 0.5418823 0.6995261 0.6995261 0.8376928 0.8376928 0.8931926 0.8931926 0.9487323 0.9487323 1.0636307 1.0636307 1.1606771 1.1606771 1.2507964 1.2507964 1.3330024 1.3330024 1.4359816 1.4359816 1.4857828 1.4857828 1.5605599 1.5605599 1.6507547 1.6507547 1.6595939 1.6595939 1.7162136 1.7162136 1.7481742 1.7481742 1.8027084 1.8027084 1.8713730 1.8713730 1.9108230 1.9108230 1.9542753 1.9542753 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36374 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120058 -6.5120058 -6.5116675 -6.5116675 -6.5045717 -6.5045717 -6.5045274 -6.5045274 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161426 -1.5161426 -1.5103074 -1.5103074 -1.5084557 -1.5084557 -1.5053189 -1.5053189 -1.5033853 -1.5033853 -1.5027895 -1.5027895 -1.5016095 -1.5016095 -1.5013645 -1.5013645 -1.4989638 -1.4989638 -1.4969195 -1.4969195 -0.2224444 -0.2224444 -0.1415654 -0.1415654 0.2836200 0.2836200 0.4098546 0.4098546 0.4776250 0.4776250 0.4924662 0.4924662 0.5151806 0.5151806 0.5188791 0.5188791 0.5418291 0.5418291 0.6992920 0.6992920 0.8375711 0.8375711 0.8933527 0.8933527 0.9485134 0.9485134 1.0641039 1.0641039 1.1606650 1.1606650 1.2506533 1.2506533 1.3329335 1.3329335 1.4363331 1.4363331 1.4861313 1.4861313 1.5610613 1.5610613 1.6507133 1.6507133 1.6595308 1.6595308 1.7155689 1.7155689 1.7477921 1.7477921 1.8019715 1.8019715 1.8711822 1.8711822 1.9108403 1.9108403 1.9544496 1.9544496 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36486 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120058 -6.5120058 -6.5116675 -6.5116675 -6.5045716 -6.5045716 -6.5045275 -6.5045275 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161426 -1.5161426 -1.5103075 -1.5103075 -1.5084557 -1.5084557 -1.5053191 -1.5053191 -1.5033834 -1.5033834 -1.5027920 -1.5027920 -1.5016079 -1.5016079 -1.5013658 -1.5013658 -1.4989626 -1.4989626 -1.4969201 -1.4969201 -0.2223224 -0.2223224 -0.1417754 -0.1417754 0.2840639 0.2840639 0.4096847 0.4096847 0.4774619 0.4774619 0.4924496 0.4924496 0.5151987 0.5151987 0.5189439 0.5189439 0.5417759 0.5417759 0.6990595 0.6990595 0.8374503 0.8374503 0.8935130 0.8935130 0.9482947 0.9482947 1.0645764 1.0645764 1.1606527 1.1606527 1.2505071 1.2505071 1.3328613 1.3328613 1.4366920 1.4366920 1.4864788 1.4864788 1.5615624 1.5615624 1.6506712 1.6506712 1.6594671 1.6594671 1.7149254 1.7149254 1.7474124 1.7474124 1.8012354 1.8012354 1.8709930 1.8709930 1.9108572 1.9108572 1.9546241 1.9546241 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) : 0.1 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 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36599 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120058 -6.5120058 -6.5116675 -6.5116675 -6.5045715 -6.5045715 -6.5045275 -6.5045275 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161425 -1.5161425 -1.5103075 -1.5103075 -1.5084556 -1.5084556 -1.5053192 -1.5053192 -1.5033815 -1.5033815 -1.5027945 -1.5027945 -1.5016064 -1.5016064 -1.5013671 -1.5013671 -1.4989613 -1.4989613 -1.4969208 -1.4969208 -0.2222006 -0.2222006 -0.1419846 -0.1419846 0.2845070 0.2845070 0.4095134 0.4095134 0.4772998 0.4772998 0.4924332 0.4924332 0.5152166 0.5152166 0.5190088 0.5190088 0.5417229 0.5417229 0.6988285 0.6988285 0.8373304 0.8373304 0.8936736 0.8936736 0.9480761 0.9480761 1.0650482 1.0650482 1.1606402 1.1606402 1.2503578 1.2503578 1.3327860 1.3327860 1.4370580 1.4370580 1.4868251 1.4868251 1.5620632 1.5620632 1.6506284 1.6506284 1.6594029 1.6594029 1.7142830 1.7142830 1.7470351 1.7470351 1.8005002 1.8005002 1.8708054 1.8708054 1.9108739 1.9108739 1.9547990 1.9547990 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36712 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120058 -6.5120058 -6.5116675 -6.5116675 -6.5045715 -6.5045715 -6.5045276 -6.5045276 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161425 -1.5161425 -1.5103076 -1.5103076 -1.5084555 -1.5084555 -1.5053193 -1.5053193 -1.5033796 -1.5033796 -1.5027971 -1.5027971 -1.5016048 -1.5016048 -1.5013684 -1.5013684 -1.4989601 -1.4989601 -1.4969214 -1.4969214 -0.2220790 -0.2220790 -0.1421930 -0.1421930 0.2849493 0.2849493 0.4093409 0.4093409 0.4771387 0.4771387 0.4924169 0.4924169 0.5152344 0.5152344 0.5190737 0.5190737 0.5416699 0.5416699 0.6985990 0.6985990 0.8372115 0.8372115 0.8938344 0.8938344 0.9478577 0.9478577 1.0655192 1.0655192 1.1606276 1.1606276 1.2502056 1.2502056 1.3327076 1.3327076 1.4374311 1.4374311 1.4871704 1.4871704 1.5625637 1.5625637 1.6505847 1.6505847 1.6593380 1.6593380 1.7136420 1.7136420 1.7466602 1.7466602 1.7997658 1.7997658 1.8706195 1.8706195 1.9108903 1.9108903 1.9549742 1.9549742 1.9999545 1.9999545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36824 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120058 -6.5120058 -6.5116674 -6.5116674 -6.5045714 -6.5045714 -6.5045277 -6.5045277 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161424 -1.5161424 -1.5103077 -1.5103077 -1.5084554 -1.5084554 -1.5053195 -1.5053195 -1.5033777 -1.5033777 -1.5027996 -1.5027996 -1.5016032 -1.5016032 -1.5013697 -1.5013697 -1.4989588 -1.4989588 -1.4969221 -1.4969221 -0.2219576 -0.2219576 -0.1424004 -0.1424004 0.2853908 0.2853908 0.4091672 0.4091672 0.4769788 0.4769788 0.4924007 0.4924007 0.5152521 0.5152521 0.5191387 0.5191387 0.5416171 0.5416171 0.6983711 0.6983711 0.8370935 0.8370935 0.8939954 0.8939954 0.9476395 0.9476395 1.0659895 1.0659895 1.1606147 1.1606147 1.2500505 1.2500505 1.3326262 1.3326262 1.4378109 1.4378109 1.4875144 1.4875144 1.5630637 1.5630637 1.6505402 1.6505402 1.6592726 1.6592726 1.7130022 1.7130022 1.7462878 1.7462878 1.7990325 1.7990325 1.8704352 1.8704352 1.9109064 1.9109064 1.9551497 1.9551497 1.9999023 1.9999023 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.36937 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045713 -6.5045713 -6.5045277 -6.5045277 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161424 -1.5161424 -1.5103078 -1.5103078 -1.5084554 -1.5084554 -1.5053196 -1.5053196 -1.5033758 -1.5033758 -1.5028021 -1.5028021 -1.5016017 -1.5016017 -1.5013710 -1.5013710 -1.4989576 -1.4989576 -1.4969227 -1.4969227 -0.2218365 -0.2218365 -0.1426071 -0.1426071 0.2858314 0.2858314 0.4089922 0.4089922 0.4768200 0.4768200 0.4923846 0.4923846 0.5152696 0.5152696 0.5192038 0.5192038 0.5415644 0.5415644 0.6981448 0.6981448 0.8369764 0.8369764 0.8941566 0.8941566 0.9474215 0.9474215 1.0664589 1.0664589 1.1606017 1.1606017 1.2498926 1.2498926 1.3325419 1.3325419 1.4381974 1.4381974 1.4878573 1.4878573 1.5635634 1.5635634 1.6504948 1.6504948 1.6592067 1.6592067 1.7123639 1.7123639 1.7459179 1.7459179 1.7983003 1.7983003 1.8702525 1.8702525 1.9109222 1.9109222 1.9553254 1.9553254 1.9998441 1.9998441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37050 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045713 -6.5045713 -6.5045278 -6.5045278 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161423 -1.5161423 -1.5103078 -1.5103078 -1.5084553 -1.5084553 -1.5053197 -1.5053197 -1.5033738 -1.5033738 -1.5028046 -1.5028046 -1.5016001 -1.5016001 -1.5013723 -1.5013723 -1.4989563 -1.4989563 -1.4969234 -1.4969234 -0.2217155 -0.2217155 -0.1428128 -0.1428128 0.2862712 0.2862712 0.4088161 0.4088161 0.4766623 0.4766623 0.4923687 0.4923687 0.5152870 0.5152870 0.5192689 0.5192689 0.5415118 0.5415118 0.6979200 0.6979200 0.8368603 0.8368603 0.8943180 0.8943180 0.9472037 0.9472037 1.0669274 1.0669274 1.1605885 1.1605885 1.2497319 1.2497319 1.3324549 1.3324549 1.4385903 1.4385903 1.4881990 1.4881990 1.5640627 1.5640627 1.6504485 1.6504485 1.6591401 1.6591401 1.7117270 1.7117270 1.7455504 1.7455504 1.7975693 1.7975693 1.8700715 1.8700715 1.9109378 1.9109378 1.9555015 1.9555015 1.9997803 1.9997803 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37162 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045712 -6.5045712 -6.5045278 -6.5045278 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161423 -1.5161423 -1.5103079 -1.5103079 -1.5084552 -1.5084552 -1.5053198 -1.5053198 -1.5033719 -1.5033719 -1.5028072 -1.5028072 -1.5015985 -1.5015985 -1.5013735 -1.5013735 -1.4989551 -1.4989551 -1.4969240 -1.4969240 -0.2215949 -0.2215949 -0.1430176 -0.1430176 0.2867100 0.2867100 0.4086388 0.4086388 0.4765057 0.4765057 0.4923529 0.4923529 0.5153042 0.5153042 0.5193340 0.5193340 0.5414593 0.5414593 0.6976969 0.6976969 0.8367452 0.8367452 0.8944797 0.8944797 0.9469861 0.9469861 1.0673951 1.0673951 1.1605751 1.1605751 1.2495685 1.2495685 1.3323652 1.3323652 1.4389895 1.4389895 1.4885395 1.4885395 1.5645615 1.5645615 1.6504012 1.6504012 1.6590730 1.6590730 1.7110917 1.7110917 1.7451855 1.7451855 1.7968396 1.7968396 1.8698921 1.8698921 1.9109532 1.9109532 1.9556779 1.9556779 1.9997109 1.9997109 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37275 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045712 -6.5045712 -6.5045279 -6.5045279 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161422 -1.5161422 -1.5103080 -1.5103080 -1.5084551 -1.5084551 -1.5053200 -1.5053200 -1.5033700 -1.5033700 -1.5028097 -1.5028097 -1.5015970 -1.5015970 -1.5013748 -1.5013748 -1.4989539 -1.4989539 -1.4969246 -1.4969246 -0.2214745 -0.2214745 -0.1432215 -0.1432215 0.2871479 0.2871479 0.4084603 0.4084603 0.4763503 0.4763503 0.4923373 0.4923373 0.5153213 0.5153213 0.5193992 0.5193992 0.5414070 0.5414070 0.6974753 0.6974753 0.8366310 0.8366310 0.8946415 0.8946415 0.9467687 0.9467687 1.0678618 1.0678618 1.1605615 1.1605615 1.2494025 1.2494025 1.3322730 1.3322730 1.4393947 1.4393947 1.4888787 1.4888787 1.5650599 1.5650599 1.6503530 1.6503530 1.6590054 1.6590054 1.7104581 1.7104581 1.7448232 1.7448232 1.7961113 1.7961113 1.8697143 1.8697143 1.9109682 1.9109682 1.9558545 1.9558545 1.9996362 1.9996362 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37387 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045711 -6.5045711 -6.5045279 -6.5045279 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161422 -1.5161422 -1.5103080 -1.5103080 -1.5084551 -1.5084551 -1.5053201 -1.5053201 -1.5033680 -1.5033680 -1.5028122 -1.5028122 -1.5015954 -1.5015954 -1.5013761 -1.5013761 -1.4989527 -1.4989527 -1.4969252 -1.4969252 -0.2213543 -0.2213543 -0.1434245 -0.1434245 0.2875848 0.2875848 0.4082806 0.4082806 0.4761960 0.4761960 0.4923217 0.4923217 0.5153383 0.5153383 0.5194643 0.5194643 0.5413547 0.5413547 0.6972553 0.6972553 0.8365177 0.8365177 0.8948035 0.8948035 0.9465515 0.9465515 1.0683275 1.0683275 1.1605477 1.1605477 1.2492339 1.2492339 1.3321783 1.3321783 1.4398058 1.4398058 1.4892166 1.4892166 1.5655578 1.5655578 1.6503038 1.6503038 1.6589373 1.6589373 1.7098261 1.7098261 1.7444634 1.7444634 1.7953844 1.7953844 1.8695382 1.8695382 1.9109831 1.9109831 1.9560314 1.9560314 1.9995563 1.9995563 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37500 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045710 -6.5045710 -6.5045280 -6.5045280 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161421 -1.5161421 -1.5103081 -1.5103081 -1.5084550 -1.5084550 -1.5053202 -1.5053202 -1.5033660 -1.5033660 -1.5028147 -1.5028147 -1.5015939 -1.5015939 -1.5013774 -1.5013774 -1.4989515 -1.4989515 -1.4969258 -1.4969258 -0.2212345 -0.2212345 -0.1436266 -0.1436266 0.2880207 0.2880207 0.4080998 0.4080998 0.4760429 0.4760429 0.4923063 0.4923063 0.5153551 0.5153551 0.5195295 0.5195295 0.5413026 0.5413026 0.6970370 0.6970370 0.8364055 0.8364055 0.8949656 0.8949656 0.9463346 0.9463346 1.0687921 1.0687921 1.1605338 1.1605338 1.2490628 1.2490628 1.3320812 1.3320812 1.4402226 1.4402226 1.4895533 1.4895533 1.5660551 1.5660551 1.6502535 1.6502535 1.6588686 1.6588686 1.7091960 1.7091960 1.7441062 1.7441062 1.7946591 1.7946591 1.8693637 1.8693637 1.9109977 1.9109977 1.9562086 1.9562086 1.9994715 1.9994715 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37613 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045710 -6.5045710 -6.5045281 -6.5045281 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161421 -1.5161421 -1.5103081 -1.5103081 -1.5084549 -1.5084549 -1.5053203 -1.5053203 -1.5033641 -1.5033641 -1.5028172 -1.5028172 -1.5015923 -1.5015923 -1.5013786 -1.5013786 -1.4989503 -1.4989503 -1.4969264 -1.4969264 -0.2211149 -0.2211149 -0.1438277 -0.1438277 0.2884555 0.2884555 0.4079179 0.4079179 0.4758909 0.4758909 0.4922911 0.4922911 0.5153718 0.5153718 0.5195947 0.5195947 0.5412506 0.5412506 0.6968203 0.6968203 0.8362941 0.8362941 0.8951280 0.8951280 0.9461179 0.9461179 1.0692557 1.0692557 1.1605196 1.1605196 1.2488893 1.2488893 1.3319819 1.3319819 1.4406448 1.4406448 1.4898885 1.4898885 1.5665520 1.5665520 1.6502021 1.6502021 1.6587994 1.6587994 1.7085678 1.7085678 1.7437516 1.7437516 1.7939354 1.7939354 1.8691908 1.8691908 1.9110120 1.9110120 1.9563860 1.9563860 1.9993819 1.9993819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37725 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120059 -6.5120059 -6.5116674 -6.5116674 -6.5045709 -6.5045709 -6.5045281 -6.5045281 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565193 -3.2565193 -1.5161420 -1.5161420 -1.5103082 -1.5103082 -1.5084549 -1.5084549 -1.5053204 -1.5053204 -1.5033621 -1.5033621 -1.5028197 -1.5028197 -1.5015908 -1.5015908 -1.5013799 -1.5013799 -1.4989491 -1.4989491 -1.4969270 -1.4969270 -0.2209956 -0.2209956 -0.1440279 -0.1440279 0.2888893 0.2888893 0.4077349 0.4077349 0.4757402 0.4757402 0.4922759 0.4922759 0.5153883 0.5153883 0.5196599 0.5196599 0.5411988 0.5411988 0.6966052 0.6966052 0.8361838 0.8361838 0.8952905 0.8952905 0.9459015 0.9459015 1.0697182 1.0697182 1.1605053 1.1605053 1.2487135 1.2487135 1.3318805 1.3318805 1.4410723 1.4410723 1.4902224 1.4902224 1.5670483 1.5670483 1.6501496 1.6501496 1.6587296 1.6587296 1.7079416 1.7079416 1.7433996 1.7433996 1.7932134 1.7932134 1.8690195 1.8690195 1.9110262 1.9110262 1.9565638 1.9565638 1.9992876 1.9992876 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.37838 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116674 -6.5116674 -6.5045708 -6.5045708 -6.5045282 -6.5045282 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161420 -1.5161420 -1.5103082 -1.5103082 -1.5084548 -1.5084548 -1.5053205 -1.5053205 -1.5033602 -1.5033602 -1.5028222 -1.5028222 -1.5015892 -1.5015892 -1.5013811 -1.5013811 -1.4989479 -1.4989479 -1.4969276 -1.4969276 -0.2208767 -0.2208767 -0.1442270 -0.1442270 0.2893221 0.2893221 0.4075508 0.4075508 0.4755907 0.4755907 0.4922609 0.4922609 0.5154047 0.5154047 0.5197250 0.5197250 0.5411470 0.5411470 0.6963917 0.6963917 0.8360744 0.8360744 0.8954531 0.8954531 0.9456854 0.9456854 1.0701796 1.0701796 1.1604908 1.1604908 1.2485353 1.2485353 1.3317770 1.3317770 1.4415048 1.4415048 1.4905549 1.4905549 1.5675441 1.5675441 1.6500960 1.6500960 1.6586594 1.6586594 1.7073175 1.7073175 1.7430503 1.7430503 1.7924932 1.7924932 1.8688499 1.8688499 1.9110401 1.9110401 1.9567418 1.9567418 1.9991888 1.9991888 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.37950 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116674 -6.5116674 -6.5045708 -6.5045708 -6.5045282 -6.5045282 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161419 -1.5161419 -1.5103083 -1.5103083 -1.5084547 -1.5084547 -1.5053206 -1.5053206 -1.5033582 -1.5033582 -1.5028247 -1.5028247 -1.5015877 -1.5015877 -1.5013824 -1.5013824 -1.4989467 -1.4989467 -1.4969282 -1.4969282 -0.2207581 -0.2207581 -0.1444252 -0.1444252 0.2897537 0.2897537 0.4073657 0.4073657 0.4754424 0.4754424 0.4922460 0.4922460 0.5154209 0.5154209 0.5197902 0.5197902 0.5410954 0.5410954 0.6961799 0.6961799 0.8359659 0.8359659 0.8956159 0.8956159 0.9454695 0.9454695 1.0706397 1.0706397 1.1604762 1.1604762 1.2483549 1.2483549 1.3316716 1.3316716 1.4419423 1.4419423 1.4908860 1.4908860 1.5680392 1.5680392 1.6500411 1.6500411 1.6585887 1.6585887 1.7066955 1.7066955 1.7427036 1.7427036 1.7917749 1.7917749 1.8686818 1.8686818 1.9110538 1.9110538 1.9569200 1.9569200 1.9990857 1.9990857 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2554.346 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.38063 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045707 -6.5045707 -6.5045283 -6.5045283 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161419 -1.5161419 -1.5103083 -1.5103083 -1.5084547 -1.5084547 -1.5053207 -1.5053207 -1.5033562 -1.5033562 -1.5028272 -1.5028272 -1.5015861 -1.5015861 -1.5013836 -1.5013836 -1.4989456 -1.4989456 -1.4969288 -1.4969288 -0.2206398 -0.2206398 -0.1446224 -0.1446224 0.2901841 0.2901841 0.4071795 0.4071795 0.4752953 0.4752953 0.4922313 0.4922313 0.5154371 0.5154371 0.5198553 0.5198553 0.5410439 0.5410439 0.6959698 0.6959698 0.8358585 0.8358585 0.8957789 0.8957789 0.9452539 0.9452539 1.0710987 1.0710987 1.1604613 1.1604613 1.2481724 1.2481724 1.3315644 1.3315644 1.4423845 1.4423845 1.4912156 1.4912156 1.5685338 1.5685338 1.6499849 1.6499849 1.6585175 1.6585175 1.7060757 1.7060757 1.7423597 1.7423597 1.7910585 1.7910585 1.8685154 1.8685154 1.9110673 1.9110673 1.9570985 1.9570985 1.9989784 1.9989784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.38176 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045707 -6.5045707 -6.5045283 -6.5045283 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161418 -1.5161418 -1.5103084 -1.5103084 -1.5084546 -1.5084546 -1.5053208 -1.5053208 -1.5033542 -1.5033542 -1.5028297 -1.5028297 -1.5015846 -1.5015846 -1.5013848 -1.5013848 -1.4989444 -1.4989444 -1.4969294 -1.4969294 -0.2205219 -0.2205219 -0.1448185 -0.1448185 0.2906134 0.2906134 0.4069923 0.4069923 0.4751495 0.4751495 0.4922167 0.4922167 0.5154530 0.5154530 0.5199203 0.5199203 0.5409926 0.5409926 0.6957613 0.6957613 0.8357520 0.8357520 0.8959419 0.8959419 0.9450386 0.9450386 1.0715563 1.0715563 1.1604463 1.1604463 1.2479878 1.2479878 1.3314555 1.3314555 1.4428311 1.4428311 1.4915437 1.4915437 1.5690277 1.5690277 1.6499274 1.6499274 1.6584458 1.6584458 1.7054584 1.7054584 1.7420185 1.7420185 1.7903443 1.7903443 1.8683506 1.8683506 1.9110806 1.9110806 1.9572772 1.9572772 1.9988671 1.9988671 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.38288 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045706 -6.5045706 -6.5045284 -6.5045284 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161418 -1.5161418 -1.5103084 -1.5103084 -1.5084545 -1.5084545 -1.5053209 -1.5053209 -1.5033522 -1.5033522 -1.5028322 -1.5028322 -1.5015831 -1.5015831 -1.5013860 -1.5013860 -1.4989432 -1.4989432 -1.4969300 -1.4969300 -0.2204043 -0.2204043 -0.1450137 -0.1450137 0.2910414 0.2910414 0.4068042 0.4068042 0.4750049 0.4750049 0.4922022 0.4922022 0.5154689 0.5154689 0.5199853 0.5199853 0.5409414 0.5409414 0.6955545 0.6955545 0.8356465 0.8356465 0.8961051 0.8961051 0.9448235 0.9448235 1.0720127 1.0720127 1.1604311 1.1604311 1.2478012 1.2478012 1.3313449 1.3313449 1.4432821 1.4432821 1.4918703 1.4918703 1.5695209 1.5695209 1.6498686 1.6498686 1.6583737 1.6583737 1.7048434 1.7048434 1.7416800 1.7416800 1.7896321 1.7896321 1.8681874 1.8681874 1.9110937 1.9110937 1.9574562 1.9574562 1.9987520 1.9987520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.38401 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045705 -6.5045705 -6.5045285 -6.5045285 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161417 -1.5161417 -1.5103085 -1.5103085 -1.5084545 -1.5084545 -1.5053210 -1.5053210 -1.5033502 -1.5033502 -1.5028347 -1.5028347 -1.5015816 -1.5015816 -1.5013872 -1.5013872 -1.4989421 -1.4989421 -1.4969305 -1.4969305 -0.2202871 -0.2202871 -0.1452078 -0.1452078 0.2914682 0.2914682 0.4066150 0.4066150 0.4748615 0.4748615 0.4921879 0.4921879 0.5154846 0.5154846 0.5200503 0.5200503 0.5408903 0.5408903 0.6953494 0.6953494 0.8355419 0.8355419 0.8962684 0.8962684 0.9446088 0.9446088 1.0724676 1.0724676 1.1604157 1.1604157 1.2476126 1.2476126 1.3312328 1.3312328 1.4437372 1.4437372 1.4921954 1.4921954 1.5700134 1.5700134 1.6498083 1.6498083 1.6583011 1.6583011 1.7042311 1.7042311 1.7413442 1.7413442 1.7889222 1.7889222 1.8680259 1.8680259 1.9111066 1.9111066 1.9576355 1.9576355 1.9986331 1.9986331 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.38514 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045705 -6.5045705 -6.5045285 -6.5045285 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161416 -1.5161416 -1.5103085 -1.5103085 -1.5084544 -1.5084544 -1.5053211 -1.5053211 -1.5033482 -1.5033482 -1.5028372 -1.5028372 -1.5015801 -1.5015801 -1.5013884 -1.5013884 -1.4989410 -1.4989410 -1.4969311 -1.4969311 -0.2201703 -0.2201703 -0.1454008 -0.1454008 0.2918937 0.2918937 0.4064249 0.4064249 0.4747195 0.4747195 0.4921737 0.4921737 0.5155001 0.5155001 0.5201152 0.5201152 0.5408393 0.5408393 0.6951460 0.6951460 0.8354383 0.8354383 0.8964319 0.8964319 0.9443945 0.9443945 1.0729212 1.0729212 1.1604002 1.1604002 1.2474222 1.2474222 1.3311193 1.3311193 1.4441962 1.4441962 1.4925188 1.4925188 1.5705052 1.5705052 1.6497466 1.6497466 1.6582280 1.6582280 1.7036213 1.7036213 1.7410113 1.7410113 1.7882146 1.7882146 1.8678659 1.8678659 1.9111193 1.9111193 1.9578150 1.9578150 1.9985106 1.9985106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.38626 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045704 -6.5045704 -6.5045286 -6.5045286 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161416 -1.5161416 -1.5103085 -1.5103085 -1.5084544 -1.5084544 -1.5053211 -1.5053211 -1.5033462 -1.5033462 -1.5028397 -1.5028397 -1.5015785 -1.5015785 -1.5013896 -1.5013896 -1.4989398 -1.4989398 -1.4969317 -1.4969317 -0.2200539 -0.2200539 -0.1455927 -0.1455927 0.2923179 0.2923179 0.4062339 0.4062339 0.4745787 0.4745787 0.4921596 0.4921596 0.5155155 0.5155155 0.5201800 0.5201800 0.5407885 0.5407885 0.6949442 0.6949442 0.8353357 0.8353357 0.8965954 0.8965954 0.9441804 0.9441804 1.0733733 1.0733733 1.1603845 1.1603845 1.2472299 1.2472299 1.3310044 1.3310044 1.4446589 1.4446589 1.4928407 1.4928407 1.5709963 1.5709963 1.6496834 1.6496834 1.6581546 1.6581546 1.7030143 1.7030143 1.7406811 1.7406811 1.7875094 1.7875094 1.8677075 1.8677075 1.9111318 1.9111318 1.9579947 1.9579947 1.9983846 1.9983846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.38739 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045703 -6.5045703 -6.5045286 -6.5045286 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161415 -1.5161415 -1.5103086 -1.5103086 -1.5084543 -1.5084543 -1.5053212 -1.5053212 -1.5033442 -1.5033442 -1.5028422 -1.5028422 -1.5015770 -1.5015770 -1.5013908 -1.5013908 -1.4989387 -1.4989387 -1.4969322 -1.4969322 -0.2199379 -0.2199379 -0.1457836 -0.1457836 0.2927408 0.2927408 0.4060420 0.4060420 0.4744392 0.4744392 0.4921457 0.4921457 0.5155308 0.5155308 0.5202447 0.5202447 0.5407379 0.5407379 0.6947442 0.6947442 0.8352341 0.8352341 0.8967590 0.8967590 0.9439668 0.9439668 1.0738239 1.0738239 1.1603686 1.1603686 1.2470359 1.2470359 1.3308884 1.3308884 1.4451252 1.4451252 1.4931609 1.4931609 1.5714866 1.5714866 1.6496186 1.6496186 1.6580807 1.6580807 1.7024102 1.7024102 1.7403537 1.7403537 1.7868067 1.7868067 1.8675508 1.8675508 1.9111441 1.9111441 1.9581746 1.9581746 1.9982554 1.9982554 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.38851 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120060 -6.5120060 -6.5116673 -6.5116673 -6.5045703 -6.5045703 -6.5045287 -6.5045287 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161415 -1.5161415 -1.5103086 -1.5103086 -1.5084542 -1.5084542 -1.5053213 -1.5053213 -1.5033422 -1.5033422 -1.5028447 -1.5028447 -1.5015756 -1.5015756 -1.5013919 -1.5013919 -1.4989376 -1.4989376 -1.4969328 -1.4969328 -0.2198224 -0.2198224 -0.1459733 -0.1459733 0.2931623 0.2931623 0.4058493 0.4058493 0.4743010 0.4743010 0.4921318 0.4921318 0.5155459 0.5155459 0.5203094 0.5203094 0.5406874 0.5406874 0.6945459 0.6945459 0.8351335 0.8351335 0.8969227 0.8969227 0.9437534 0.9437534 1.0742730 1.0742730 1.1603525 1.1603525 1.2468402 1.2468402 1.3307711 1.3307711 1.4455948 1.4455948 1.4934795 1.4934795 1.5719761 1.5719761 1.6495522 1.6495522 1.6580065 1.6580065 1.7018090 1.7018090 1.7400292 1.7400292 1.7861065 1.7861065 1.8673957 1.8673957 1.9111562 1.9111562 1.9583548 1.9583548 1.9981229 1.9981229 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.38964 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116673 -6.5116673 -6.5045702 -6.5045702 -6.5045287 -6.5045287 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161414 -1.5161414 -1.5103086 -1.5103086 -1.5084542 -1.5084542 -1.5053213 -1.5053213 -1.5033402 -1.5033402 -1.5028471 -1.5028471 -1.5015741 -1.5015741 -1.5013931 -1.5013931 -1.4989365 -1.4989365 -1.4969333 -1.4969333 -0.2197072 -0.2197072 -0.1461620 -0.1461620 0.2935823 0.2935823 0.4056557 0.4056557 0.4741641 0.4741641 0.4921182 0.4921182 0.5155608 0.5155608 0.5203739 0.5203739 0.5406370 0.5406370 0.6943493 0.6943493 0.8350338 0.8350338 0.8970864 0.8970864 0.9435405 0.9435405 1.0747205 1.0747205 1.1603362 1.1603362 1.2466430 1.2466430 1.3306529 1.3306529 1.4460676 1.4460676 1.4937964 1.4937964 1.5724648 1.5724648 1.6494841 1.6494841 1.6579318 1.6579318 1.7012109 1.7012109 1.7397075 1.7397075 1.7854090 1.7854090 1.8672421 1.8672421 1.9111682 1.9111682 1.9585352 1.9585352 1.9979873 1.9979873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39077 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116673 -6.5116673 -6.5045702 -6.5045702 -6.5045288 -6.5045288 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161413 -1.5161413 -1.5103087 -1.5103087 -1.5084541 -1.5084541 -1.5053214 -1.5053214 -1.5033382 -1.5033382 -1.5028496 -1.5028496 -1.5015726 -1.5015726 -1.5013942 -1.5013942 -1.4989353 -1.4989353 -1.4969338 -1.4969338 -0.2195925 -0.2195925 -0.1463495 -0.1463495 0.2940009 0.2940009 0.4054613 0.4054613 0.4740286 0.4740286 0.4921046 0.4921046 0.5155757 0.5155757 0.5204384 0.5204384 0.5405868 0.5405868 0.6941544 0.6941544 0.8349352 0.8349352 0.8972502 0.8972502 0.9433279 0.9433279 1.0751663 1.0751663 1.1603198 1.1603198 1.2464442 1.2464442 1.3305336 1.3305336 1.4465434 1.4465434 1.4941115 1.4941115 1.5729526 1.5729526 1.6494143 1.6494143 1.6578568 1.6578568 1.7006160 1.7006160 1.7393887 1.7393887 1.7847142 1.7847142 1.8670902 1.8670902 1.9111800 1.9111800 1.9587159 1.9587159 1.9978488 1.9978488 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39189 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045701 -6.5045701 -6.5045288 -6.5045288 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161413 -1.5161413 -1.5103087 -1.5103087 -1.5084541 -1.5084541 -1.5053215 -1.5053215 -1.5033362 -1.5033362 -1.5028521 -1.5028521 -1.5015711 -1.5015711 -1.5013954 -1.5013954 -1.4989342 -1.4989342 -1.4969344 -1.4969344 -0.2194783 -0.2194783 -0.1465358 -0.1465358 0.2944180 0.2944180 0.4052661 0.4052661 0.4738943 0.4738943 0.4920912 0.4920912 0.5155904 0.5155904 0.5205027 0.5205027 0.5405368 0.5405368 0.6939613 0.6939613 0.8348375 0.8348375 0.8974141 0.8974141 0.9431157 0.9431157 1.0756105 1.0756105 1.1603033 1.1603033 1.2462440 1.2462440 1.3304136 1.3304136 1.4470219 1.4470219 1.4944249 1.4944249 1.5734396 1.5734396 1.6493427 1.6493427 1.6577814 1.6577814 1.7000243 1.7000243 1.7390728 1.7390728 1.7840222 1.7840222 1.8669399 1.8669399 1.9111916 1.9111916 1.9588968 1.9588968 1.9977074 1.9977074 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39302 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045700 -6.5045700 -6.5045289 -6.5045289 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161412 -1.5161412 -1.5103087 -1.5103087 -1.5084540 -1.5084540 -1.5053215 -1.5053215 -1.5033341 -1.5033341 -1.5028545 -1.5028545 -1.5015697 -1.5015697 -1.5013965 -1.5013965 -1.4989332 -1.4989332 -1.4969349 -1.4969349 -0.2193646 -0.2193646 -0.1467210 -0.1467210 0.2948336 0.2948336 0.4050702 0.4050702 0.4737614 0.4737614 0.4920779 0.4920779 0.5156049 0.5156049 0.5205669 0.5205669 0.5404869 0.5404869 0.6937699 0.6937699 0.8347408 0.8347408 0.8975780 0.8975780 0.9429039 0.9429039 1.0760529 1.0760529 1.1602865 1.1602865 1.2460424 1.2460424 1.3302927 1.3302927 1.4475031 1.4475031 1.4947365 1.4947365 1.5739257 1.5739257 1.6492692 1.6492692 1.6577057 1.6577057 1.6994361 1.6994361 1.7387598 1.7387598 1.7833331 1.7833331 1.8667912 1.8667912 1.9112031 1.9112031 1.9590779 1.9590779 1.9975633 1.9975633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39414 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045700 -6.5045700 -6.5045289 -6.5045289 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161412 -1.5161412 -1.5103087 -1.5103087 -1.5084539 -1.5084539 -1.5053216 -1.5053216 -1.5033321 -1.5033321 -1.5028570 -1.5028570 -1.5015682 -1.5015682 -1.5013976 -1.5013976 -1.4989321 -1.4989321 -1.4969354 -1.4969354 -0.2192513 -0.2192513 -0.1469050 -0.1469050 0.2952476 0.2952476 0.4048735 0.4048735 0.4736298 0.4736298 0.4920648 0.4920648 0.5156193 0.5156193 0.5206310 0.5206310 0.5404372 0.5404372 0.6935803 0.6935803 0.8346451 0.8346451 0.8977419 0.8977419 0.9426925 0.9426925 1.0764936 1.0764936 1.1602696 1.1602696 1.2458394 1.2458394 1.3301711 1.3301711 1.4479867 1.4479867 1.4950463 1.4950463 1.5744108 1.5744108 1.6491938 1.6491938 1.6576296 1.6576296 1.6988514 1.6988514 1.7384497 1.7384497 1.7826470 1.7826470 1.8666441 1.8666441 1.9112143 1.9112143 1.9592592 1.9592592 1.9974165 1.9974165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39527 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045699 -6.5045699 -6.5045290 -6.5045290 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161411 -1.5161411 -1.5103088 -1.5103088 -1.5084539 -1.5084539 -1.5053216 -1.5053216 -1.5033301 -1.5033301 -1.5028595 -1.5028595 -1.5015668 -1.5015668 -1.5013987 -1.5013987 -1.4989310 -1.4989310 -1.4969359 -1.4969359 -0.2191386 -0.2191386 -0.1470878 -0.1470878 0.2956600 0.2956600 0.4046762 0.4046762 0.4734996 0.4734996 0.4920518 0.4920518 0.5156335 0.5156335 0.5206949 0.5206949 0.5403876 0.5403876 0.6933924 0.6933924 0.8345504 0.8345504 0.8979059 0.8979059 0.9424816 0.9424816 1.0769324 1.0769324 1.1602525 1.1602525 1.2456353 1.2456353 1.3300489 1.3300489 1.4484724 1.4484724 1.4953542 1.4953542 1.5748950 1.5748950 1.6491164 1.6491164 1.6575532 1.6575532 1.6982703 1.6982703 1.7381426 1.7381426 1.7819639 1.7819639 1.8664985 1.8664985 1.9112254 1.9112254 1.9594407 1.9594407 1.9972672 1.9972672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39640 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045698 -6.5045698 -6.5045290 -6.5045290 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161410 -1.5161410 -1.5103088 -1.5103088 -1.5084538 -1.5084538 -1.5053217 -1.5053217 -1.5033280 -1.5033280 -1.5028619 -1.5028619 -1.5015654 -1.5015654 -1.5013997 -1.5013997 -1.4989299 -1.4989299 -1.4969364 -1.4969364 -0.2190263 -0.2190263 -0.1472695 -0.1472695 0.2960707 0.2960707 0.4044783 0.4044783 0.4733707 0.4733707 0.4920389 0.4920389 0.5156477 0.5156477 0.5207587 0.5207587 0.5403382 0.5403382 0.6932063 0.6932063 0.8344567 0.8344567 0.8980698 0.8980698 0.9422711 0.9422711 1.0773693 1.0773693 1.1602353 1.1602353 1.2454299 1.2454299 1.3299263 1.3299263 1.4489603 1.4489603 1.4956602 1.4956602 1.5753782 1.5753782 1.6490369 1.6490369 1.6574766 1.6574766 1.6976930 1.6976930 1.7378384 1.7378384 1.7812840 1.7812840 1.8663546 1.8663546 1.9112364 1.9112364 1.9596225 1.9596225 1.9971155 1.9971155 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39752 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045698 -6.5045698 -6.5045291 -6.5045291 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161410 -1.5161410 -1.5103088 -1.5103088 -1.5084538 -1.5084538 -1.5053217 -1.5053217 -1.5033260 -1.5033260 -1.5028644 -1.5028644 -1.5015640 -1.5015640 -1.5014008 -1.5014008 -1.4989289 -1.4989289 -1.4969369 -1.4969369 -0.2189146 -0.2189146 -0.1474498 -0.1474498 0.2964798 0.2964798 0.4042797 0.4042797 0.4732431 0.4732431 0.4920262 0.4920262 0.5156616 0.5156616 0.5208223 0.5208223 0.5402890 0.5402890 0.6930219 0.6930219 0.8343640 0.8343640 0.8982337 0.8982337 0.9420611 0.9420611 1.0778044 1.0778044 1.1602179 1.1602179 1.2452235 1.2452235 1.3298031 1.3298031 1.4494500 1.4494500 1.4959644 1.4959644 1.5758603 1.5758603 1.6489554 1.6489554 1.6573996 1.6573996 1.6971195 1.6971195 1.7375372 1.7375372 1.7806073 1.7806073 1.8662123 1.8662123 1.9112472 1.9112472 1.9598045 1.9598045 1.9969614 1.9969614 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39865 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045697 -6.5045697 -6.5045291 -6.5045291 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161409 -1.5161409 -1.5103088 -1.5103088 -1.5084537 -1.5084537 -1.5053217 -1.5053217 -1.5033239 -1.5033239 -1.5028668 -1.5028668 -1.5015626 -1.5015626 -1.5014018 -1.5014018 -1.4989278 -1.4989278 -1.4969374 -1.4969374 -0.2188034 -0.2188034 -0.1476290 -0.1476290 0.2968871 0.2968871 0.4040806 0.4040806 0.4731170 0.4731170 0.4920136 0.4920136 0.5156754 0.5156754 0.5208857 0.5208857 0.5402400 0.5402400 0.6928394 0.6928394 0.8342722 0.8342722 0.8983977 0.8983977 0.9418515 0.9418515 1.0782374 1.0782374 1.1602003 1.1602003 1.2450161 1.2450161 1.3296796 1.3296796 1.4499413 1.4499413 1.4962665 1.4962665 1.5763415 1.5763415 1.6488716 1.6488716 1.6573224 1.6573224 1.6965501 1.6965501 1.7372390 1.7372390 1.7799340 1.7799340 1.8660716 1.8660716 1.9112578 1.9112578 1.9599866 1.9599866 1.9968051 1.9968051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.39977 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045697 -6.5045697 -6.5045292 -6.5045292 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161408 -1.5161408 -1.5103088 -1.5103088 -1.5084537 -1.5084537 -1.5053218 -1.5053218 -1.5033219 -1.5033219 -1.5028693 -1.5028693 -1.5015612 -1.5015612 -1.5014029 -1.5014029 -1.4989268 -1.4989268 -1.4969379 -1.4969379 -0.2186928 -0.2186928 -0.1478069 -0.1478069 0.2972927 0.2972927 0.4038809 0.4038809 0.4729922 0.4729922 0.4920011 0.4920011 0.5156891 0.5156891 0.5209490 0.5209490 0.5401912 0.5401912 0.6926586 0.6926586 0.8341815 0.8341815 0.8985615 0.8985615 0.9416425 0.9416425 1.0786684 1.0786684 1.1601826 1.1601826 1.2448077 1.2448077 1.3295558 1.3295558 1.4504342 1.4504342 1.4965667 1.4965667 1.5768215 1.5768215 1.6487855 1.6487855 1.6572450 1.6572450 1.6959847 1.6959847 1.7369437 1.7369437 1.7792640 1.7792640 1.8659324 1.8659324 1.9112683 1.9112683 1.9601690 1.9601690 1.9966467 1.9966467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40090 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045696 -6.5045696 -6.5045292 -6.5045292 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161408 -1.5161408 -1.5103088 -1.5103088 -1.5084536 -1.5084536 -1.5053218 -1.5053218 -1.5033198 -1.5033198 -1.5028717 -1.5028717 -1.5015598 -1.5015598 -1.5014039 -1.5014039 -1.4989257 -1.4989257 -1.4969384 -1.4969384 -0.2185828 -0.2185828 -0.1479835 -0.1479835 0.2976964 0.2976964 0.4036807 0.4036807 0.4728687 0.4728687 0.4919888 0.4919888 0.5157026 0.5157026 0.5210121 0.5210121 0.5401425 0.5401425 0.6924797 0.6924797 0.8340917 0.8340917 0.8987254 0.8987254 0.9414339 0.9414339 1.0790974 1.0790974 1.1601647 1.1601647 1.2445984 1.2445984 1.3294318 1.3294318 1.4509284 1.4509284 1.4968649 1.4968649 1.5773005 1.5773005 1.6486971 1.6486971 1.6571673 1.6571673 1.6954237 1.6954237 1.7366515 1.7366515 1.7785975 1.7785975 1.8657949 1.8657949 1.9112787 1.9112787 1.9603516 1.9603516 1.9964861 1.9964861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40203 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140835 -6.5140835 -6.5140707 -6.5140707 -6.5120061 -6.5120061 -6.5116672 -6.5116672 -6.5045695 -6.5045695 -6.5045293 -6.5045293 -5.7619208 -5.7619208 -3.3037034 -3.3037034 -3.2772279 -3.2772279 -3.2565192 -3.2565192 -1.5161407 -1.5161407 -1.5103088 -1.5103088 -1.5084536 -1.5084536 -1.5053218 -1.5053218 -1.5033177 -1.5033177 -1.5028741 -1.5028741 -1.5015585 -1.5015585 -1.5014048 -1.5014048 -1.4989247 -1.4989247 -1.4969389 -1.4969389 -0.2184733 -0.2184733 -0.1481588 -0.1481588 0.2980984 0.2980984 0.4034801 0.4034801 0.4727467 0.4727467 0.4919766 0.4919766 0.5157160 0.5157160 0.5210750 0.5210750 0.5400940 0.5400940 0.6923025 0.6923025 0.8340030 0.8340030 0.8988892 0.8988892 0.9412259 0.9412259 1.0795242 1.0795242 1.1601467 1.1601467 1.2443884 1.2443884 1.3293077 1.3293077 1.4514237 1.4514237 1.4971610 1.4971610 1.5777783 1.5777783 1.6486063 1.6486063 1.6570894 1.6570894 1.6948670 1.6948670 1.7363624 1.7363624 1.7779346 1.7779346 1.8656589 1.8656589 1.9112888 1.9112888 1.9605344 1.9605344 1.9963236 1.9963236 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40315 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140714 -6.5140714 -6.5120070 -6.5120070 -6.5116689 -6.5116689 -6.5045710 -6.5045710 -6.5045316 -6.5045316 -5.7619208 -5.7619208 -3.3037036 -3.3037036 -3.2772283 -3.2772283 -3.2565200 -3.2565200 -1.5161544 -1.5161544 -1.5103179 -1.5103179 -1.5084568 -1.5084568 -1.5053276 -1.5053276 -1.5033313 -1.5033313 -1.5029053 -1.5029053 -1.5015833 -1.5015833 -1.5014120 -1.5014120 -1.4989731 -1.4989731 -1.4969466 -1.4969466 -0.2183646 -0.2183646 -0.1483328 -0.1483328 0.2984973 0.2984973 0.4032783 0.4032783 0.4726249 0.4726249 0.4919633 0.4919633 0.5157279 0.5157279 0.5211363 0.5211363 0.5400455 0.5400455 0.6921134 0.6921134 0.8339143 0.8339143 0.8990527 0.8990527 0.9410163 0.9410163 1.0799483 1.0799483 1.1601284 1.1601284 1.2441768 1.2441768 1.3291819 1.3291819 1.4519043 1.4519043 1.4974467 1.4974467 1.5782142 1.5782142 1.6485052 1.6485052 1.6570012 1.6570012 1.6943112 1.6943112 1.7360664 1.7360664 1.7772617 1.7772617 1.8655162 1.8655162 1.9112689 1.9112689 1.9606986 1.9606986 1.9961587 1.9961587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40428 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140822 -6.5140822 -6.5140712 -6.5140712 -6.5120041 -6.5120041 -6.5116676 -6.5116676 -6.5045661 -6.5045661 -6.5045309 -6.5045309 -5.7619208 -5.7619208 -3.3037031 -3.3037031 -3.2772281 -3.2772281 -3.2565192 -3.2565192 -1.5161381 -1.5161381 -1.5102974 -1.5102974 -1.5084408 -1.5084408 -1.5053234 -1.5053234 -1.5032713 -1.5032713 -1.5028854 -1.5028854 -1.5015730 -1.5015730 -1.5013655 -1.5013655 -1.4989400 -1.4989400 -1.4969430 -1.4969430 -0.2182563 -0.2182563 -0.1485053 -0.1485053 0.2988963 0.2988963 0.4030774 0.4030774 0.4725113 0.4725113 0.4919535 0.4919535 0.5157489 0.5157489 0.5211996 0.5211996 0.5399989 0.5399989 0.6919427 0.6919427 0.8338282 0.8338282 0.8992185 0.8992185 0.9408111 0.9408111 1.0803734 1.0803734 1.1601117 1.1601117 1.2439677 1.2439677 1.3290595 1.3290595 1.4524022 1.4524022 1.4977395 1.4977395 1.5787239 1.5787239 1.6484522 1.6484522 1.6569259 1.6569259 1.6937822 1.6937822 1.7358050 1.7358050 1.7766225 1.7766225 1.8654074 1.8654074 1.9113044 1.9113044 1.9608998 1.9608998 1.9960022 1.9960022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40541 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140822 -6.5140822 -6.5140712 -6.5140712 -6.5120041 -6.5120041 -6.5116676 -6.5116676 -6.5045660 -6.5045660 -6.5045310 -6.5045310 -5.7619208 -5.7619208 -3.3037031 -3.3037031 -3.2772281 -3.2772281 -3.2565192 -3.2565192 -1.5161381 -1.5161381 -1.5102975 -1.5102975 -1.5084408 -1.5084408 -1.5053235 -1.5053235 -1.5032693 -1.5032693 -1.5028880 -1.5028880 -1.5015716 -1.5015716 -1.5013668 -1.5013668 -1.4989393 -1.4989393 -1.4969434 -1.4969434 -0.2181487 -0.2181487 -0.1486767 -0.1486767 0.2992924 0.2992924 0.4028756 0.4028756 0.4723934 0.4723934 0.4919417 0.4919417 0.5157618 0.5157618 0.5212618 0.5212618 0.5399510 0.5399510 0.6917710 0.6917710 0.8337425 0.8337425 0.8993820 0.8993820 0.9406046 0.9406046 1.0807935 1.0807935 1.1600932 1.1600932 1.2437557 1.2437557 1.3289354 1.3289354 1.4528998 1.4528998 1.4980293 1.4980293 1.5791979 1.5791979 1.6483536 1.6483536 1.6568475 1.6568475 1.6932399 1.6932399 1.7355248 1.7355248 1.7759705 1.7759705 1.8652760 1.8652760 1.9113142 1.9113142 1.9610830 1.9610830 1.9958342 1.9958342 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40653 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140822 -6.5140822 -6.5140712 -6.5140712 -6.5120041 -6.5120041 -6.5116676 -6.5116676 -6.5045660 -6.5045660 -6.5045310 -6.5045310 -5.7619208 -5.7619208 -3.3037031 -3.3037031 -3.2772281 -3.2772281 -3.2565192 -3.2565192 -1.5161381 -1.5161381 -1.5102975 -1.5102975 -1.5084407 -1.5084407 -1.5053235 -1.5053235 -1.5032672 -1.5032672 -1.5028906 -1.5028906 -1.5015702 -1.5015702 -1.5013681 -1.5013681 -1.4989386 -1.4989386 -1.4969439 -1.4969439 -0.2180417 -0.2180417 -0.1488467 -0.1488467 0.2996865 0.2996865 0.4026735 0.4026735 0.4722769 0.4722769 0.4919300 0.4919300 0.5157745 0.5157745 0.5213238 0.5213238 0.5399034 0.5399034 0.6916010 0.6916010 0.8336577 0.8336577 0.8995454 0.8995454 0.9403988 0.9403988 1.0812112 1.0812112 1.1600746 1.1600746 1.2435431 1.2435431 1.3288115 1.3288115 1.4533979 1.4533979 1.4983169 1.4983169 1.5796707 1.5796707 1.6482522 1.6482522 1.6567690 1.6567690 1.6927024 1.6927024 1.7352477 1.7352477 1.7753225 1.7753225 1.8651462 1.8651462 1.9113237 1.9113237 1.9612664 1.9612664 1.9956644 1.9956644 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40766 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120048 -6.5120048 -6.5116679 -6.5116679 -6.5045664 -6.5045664 -6.5045313 -6.5045313 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161399 -1.5161399 -1.5103868 -1.5103868 -1.5084795 -1.5084795 -1.5053331 -1.5053331 -1.5032658 -1.5032658 -1.5029018 -1.5029018 -1.5015791 -1.5015791 -1.5013948 -1.5013948 -1.4989420 -1.4989420 -1.4969462 -1.4969462 -0.2179355 -0.2179355 -0.1490154 -0.1490154 0.3000781 0.3000781 0.4024707 0.4024707 0.4721610 0.4721610 0.4919167 0.4919167 0.5157828 0.5157828 0.5213853 0.5213853 0.5398515 0.5398515 0.6914319 0.6914319 0.8335728 0.8335728 0.8997083 0.8997083 0.9401936 0.9401936 1.0816260 1.0816260 1.1600511 1.1600511 1.2433267 1.2433267 1.3286686 1.3286686 1.4538955 1.4538955 1.4985998 1.4985998 1.5800494 1.5800494 1.6481244 1.6481244 1.6566895 1.6566895 1.6921520 1.6921520 1.7349726 1.7349726 1.7746696 1.7746696 1.8650100 1.8650100 1.9113288 1.9113288 1.9614487 1.9614487 1.9954710 1.9954710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40878 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120048 -6.5120048 -6.5116679 -6.5116679 -6.5045664 -6.5045664 -6.5045314 -6.5045314 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161399 -1.5161399 -1.5103870 -1.5103870 -1.5084794 -1.5084794 -1.5053333 -1.5053333 -1.5032637 -1.5032637 -1.5029044 -1.5029044 -1.5015776 -1.5015776 -1.5013961 -1.5013961 -1.4989413 -1.4989413 -1.4969467 -1.4969467 -0.2178298 -0.2178298 -0.1491826 -0.1491826 0.3004679 0.3004679 0.4022681 0.4022681 0.4720473 0.4720473 0.4919053 0.4919053 0.5157953 0.5157953 0.5214468 0.5214468 0.5398043 0.5398043 0.6912656 0.6912656 0.8334901 0.8334901 0.8998714 0.8998714 0.9399889 0.9399889 1.0820389 1.0820389 1.1600322 1.1600322 1.2431134 1.2431134 1.3285451 1.3285451 1.4543938 1.4543938 1.4988830 1.4988830 1.5805193 1.5805193 1.6480178 1.6480178 1.6566108 1.6566108 1.6916245 1.6916245 1.7347017 1.7347017 1.7740297 1.7740297 1.8648835 1.8648835 1.9113381 1.9113381 1.9616325 1.9616325 1.9952980 1.9952980 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)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.40991 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120048 -6.5120048 -6.5116679 -6.5116679 -6.5045664 -6.5045664 -6.5045314 -6.5045314 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161400 -1.5161400 -1.5103871 -1.5103871 -1.5084794 -1.5084794 -1.5053334 -1.5053334 -1.5032617 -1.5032617 -1.5029070 -1.5029070 -1.5015761 -1.5015761 -1.5013975 -1.5013975 -1.4989407 -1.4989407 -1.4969471 -1.4969471 -0.2177249 -0.2177249 -0.1493485 -0.1493485 0.3008556 0.3008556 0.4020654 0.4020654 0.4719350 0.4719350 0.4918940 0.4918940 0.5158076 0.5158076 0.5215080 0.5215080 0.5397573 0.5397573 0.6911012 0.6911012 0.8334084 0.8334084 0.9000343 0.9000343 0.9397849 0.9397849 1.0824492 1.0824492 1.1600131 1.1600131 1.2428998 1.2428998 1.3284220 1.3284220 1.4548921 1.4548921 1.4991638 1.4991638 1.5809879 1.5809879 1.6479082 1.6479082 1.6565320 1.6565320 1.6911023 1.6911023 1.7344340 1.7344340 1.7733940 1.7733940 1.8647585 1.8647585 1.9113473 1.9113473 1.9618164 1.9618164 1.9951236 1.9951236 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41104 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120048 -6.5120048 -6.5116679 -6.5116679 -6.5045663 -6.5045663 -6.5045315 -6.5045315 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161400 -1.5161400 -1.5103872 -1.5103872 -1.5084793 -1.5084793 -1.5053335 -1.5053335 -1.5032596 -1.5032596 -1.5029095 -1.5029095 -1.5015746 -1.5015746 -1.5013989 -1.5013989 -1.4989400 -1.4989400 -1.4969475 -1.4969475 -0.2176206 -0.2176206 -0.1495129 -0.1495129 0.3012410 0.3012410 0.4018626 0.4018626 0.4718242 0.4718242 0.4918829 0.4918829 0.5158198 0.5158198 0.5215689 0.5215689 0.5397105 0.5397105 0.6909387 0.6909387 0.8333276 0.8333276 0.9001971 0.9001971 0.9395816 0.9395816 1.0828570 1.0828570 1.1599940 1.1599940 1.2426861 1.2426861 1.3282993 1.3282993 1.4553900 1.4553900 1.4994424 1.4994424 1.5814551 1.5814551 1.6477956 1.6477956 1.6564532 1.6564532 1.6905856 1.6905856 1.7341693 1.7341693 1.7727625 1.7727625 1.8646351 1.8646351 1.9113563 1.9113563 1.9620005 1.9620005 1.9949477 1.9949477 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41216 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120048 -6.5120048 -6.5116679 -6.5116679 -6.5045663 -6.5045663 -6.5045315 -6.5045315 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161401 -1.5161401 -1.5103873 -1.5103873 -1.5084793 -1.5084793 -1.5053336 -1.5053336 -1.5032576 -1.5032576 -1.5029121 -1.5029121 -1.5015732 -1.5015732 -1.5014002 -1.5014002 -1.4989394 -1.4989394 -1.4969479 -1.4969479 -0.2175171 -0.2175171 -0.1496759 -0.1496759 0.3016242 0.3016242 0.4016597 0.4016597 0.4717147 0.4717147 0.4918719 0.4918719 0.5158318 0.5158318 0.5216296 0.5216296 0.5396640 0.5396640 0.6907780 0.6907780 0.8332479 0.8332479 0.9003596 0.9003596 0.9393789 0.9393789 1.0832621 1.0832621 1.1599747 1.1599747 1.2424722 1.2424722 1.3281770 1.3281770 1.4558875 1.4558875 1.4997186 1.4997186 1.5819208 1.5819208 1.6476799 1.6476799 1.6563743 1.6563743 1.6900746 1.6900746 1.7339079 1.7339079 1.7721353 1.7721353 1.8645133 1.8645133 1.9113653 1.9113653 1.9621848 1.9621848 1.9947705 1.9947705 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) : 0.1 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 15 718 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)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41329 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120049 -6.5120049 -6.5116679 -6.5116679 -6.5045662 -6.5045662 -6.5045316 -6.5045316 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161401 -1.5161401 -1.5103874 -1.5103874 -1.5084792 -1.5084792 -1.5053337 -1.5053337 -1.5032555 -1.5032555 -1.5029146 -1.5029146 -1.5015717 -1.5015717 -1.5014015 -1.5014015 -1.4989388 -1.4989388 -1.4969483 -1.4969483 -0.2174143 -0.2174143 -0.1498375 -0.1498375 0.3020051 0.3020051 0.4014568 0.4014568 0.4716067 0.4716067 0.4918611 0.4918611 0.5158437 0.5158437 0.5216899 0.5216899 0.5396177 0.5396177 0.6906192 0.6906192 0.8331692 0.8331692 0.9005220 0.9005220 0.9391770 0.9391770 1.0836645 1.0836645 1.1599553 1.1599553 1.2422582 1.2422582 1.3280552 1.3280552 1.4563844 1.4563844 1.4999925 1.4999925 1.5823851 1.5823851 1.6475611 1.6475611 1.6562955 1.6562955 1.6895692 1.6895692 1.7336496 1.7336496 1.7715126 1.7715126 1.8643931 1.8643931 1.9113740 1.9113740 1.9623693 1.9623693 1.9945920 1.9945920 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.020 631.517 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41441 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120049 -6.5120049 -6.5116679 -6.5116679 -6.5045662 -6.5045662 -6.5045316 -6.5045316 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161402 -1.5161402 -1.5103876 -1.5103876 -1.5084792 -1.5084792 -1.5053338 -1.5053338 -1.5032534 -1.5032534 -1.5029171 -1.5029171 -1.5015702 -1.5015702 -1.5014028 -1.5014028 -1.4989381 -1.4989381 -1.4969487 -1.4969487 -0.2173123 -0.2173123 -0.1499975 -0.1499975 0.3023835 0.3023835 0.4012540 0.4012540 0.4715000 0.4715000 0.4918504 0.4918504 0.5158555 0.5158555 0.5217499 0.5217499 0.5395717 0.5395717 0.6904623 0.6904623 0.8330915 0.8330915 0.9006841 0.9006841 0.9389757 0.9389757 1.0840642 1.0840642 1.1599357 1.1599357 1.2420444 1.2420444 1.3279340 1.3279340 1.4568805 1.4568805 1.5002639 1.5002639 1.5828478 1.5828478 1.6474390 1.6474390 1.6562167 1.6562167 1.6890698 1.6890698 1.7333944 1.7333944 1.7708944 1.7708944 1.8642745 1.8642745 1.9113827 1.9113827 1.9625539 1.9625539 1.9944123 1.9944123 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)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2145.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41554 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140871 -6.5140871 -6.5140727 -6.5140727 -6.5120049 -6.5120049 -6.5116679 -6.5116679 -6.5045661 -6.5045661 -6.5045317 -6.5045317 -5.7619209 -5.7619209 -3.3037035 -3.3037035 -3.2772282 -3.2772282 -3.2565193 -3.2565193 -1.5161402 -1.5161402 -1.5103877 -1.5103877 -1.5084791 -1.5084791 -1.5053339 -1.5053339 -1.5032514 -1.5032514 -1.5029197 -1.5029197 -1.5015688 -1.5015688 -1.5014041 -1.5014041 -1.4989375 -1.4989375 -1.4969491 -1.4969491 -0.2172110 -0.2172110 -0.1501561 -0.1501561 0.3027596 0.3027596 0.4010512 0.4010512 0.4713948 0.4713948 0.4918398 0.4918398 0.5158670 0.5158670 0.5218096 0.5218096 0.5395259 0.5395259 0.6903072 0.6903072 0.8330148 0.8330148 0.9008459 0.9008459 0.9387752 0.9387752 1.0844611 1.0844611 1.1599161 1.1599161 1.2418306 1.2418306 1.3278134 1.3278134 1.4573756 1.4573756 1.5005329 1.5005329 1.5833091 1.5833091 1.6473135 1.6473135 1.6561380 1.6561380 1.6885764 1.6885764 1.7331425 1.7331425 1.7702808 1.7702808 1.8641574 1.8641574 1.9113912 1.9113912 1.9627386 1.9627386 1.9942315 1.9942315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41667 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140725 -6.5140725 -6.5120028 -6.5120028 -6.5116671 -6.5116671 -6.5045644 -6.5045644 -6.5045303 -6.5045303 -5.7619208 -5.7619208 -3.3037031 -3.3037031 -3.2772269 -3.2772269 -3.2565188 -3.2565188 -1.5161347 -1.5161347 -1.5103761 -1.5103761 -1.5084618 -1.5084618 -1.5053265 -1.5053265 -1.5032248 -1.5032248 -1.5028896 -1.5028896 -1.5015562 -1.5015562 -1.5013965 -1.5013965 -1.4989112 -1.4989112 -1.4969368 -1.4969368 -0.2171105 -0.2171105 -0.1503132 -0.1503132 0.3031337 0.3031337 0.4008490 0.4008490 0.4713038 0.4713038 0.4918318 0.4918318 0.5158883 0.5158883 0.5218693 0.5218693 0.5394839 0.5394839 0.6901582 0.6901582 0.8329406 0.8329406 0.9010085 0.9010085 0.9385795 0.9385795 1.0848588 1.0848588 1.1598965 1.1598965 1.2416172 1.2416172 1.3276944 1.3276944 1.4578852 1.4578852 1.5008007 1.5008007 1.5837780 1.5837780 1.6471868 1.6471868 1.6560640 1.6560640 1.6880954 1.6880954 1.7329017 1.7329017 1.7696790 1.7696790 1.8640537 1.8640537 1.9114273 1.9114273 1.9629275 1.9629275 1.9941029 1.9941029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41779 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140725 -6.5140725 -6.5120028 -6.5120028 -6.5116671 -6.5116671 -6.5045643 -6.5045643 -6.5045303 -6.5045303 -5.7619208 -5.7619208 -3.3037031 -3.3037031 -3.2772269 -3.2772269 -3.2565188 -3.2565188 -1.5161347 -1.5161347 -1.5103763 -1.5103763 -1.5084618 -1.5084618 -1.5053265 -1.5053265 -1.5032227 -1.5032227 -1.5028923 -1.5028923 -1.5015548 -1.5015548 -1.5013978 -1.5013978 -1.4989105 -1.4989105 -1.4969372 -1.4969372 -0.2170108 -0.2170108 -0.1504687 -0.1504687 0.3035047 0.3035047 0.4006465 0.4006465 0.4712014 0.4712014 0.4918215 0.4918215 0.5158996 0.5158996 0.5219283 0.5219283 0.5394386 0.5394386 0.6900069 0.6900069 0.8328660 0.8328660 0.9011697 0.9011697 0.9383805 0.9383805 1.0852499 1.0852499 1.1598767 1.1598767 1.2414039 1.2414039 1.3275752 1.3275752 1.4583778 1.4583778 1.5010647 1.5010647 1.5842360 1.5842360 1.6470545 1.6470545 1.6559853 1.6559853 1.6876145 1.6876145 1.7326562 1.7326562 1.7690750 1.7690750 1.8639398 1.8639398 1.9114355 1.9114355 1.9631126 1.9631126 1.9939199 1.9939199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.41892 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140726 -6.5140726 -6.5120029 -6.5120029 -6.5116671 -6.5116671 -6.5045642 -6.5045642 -6.5045304 -6.5045304 -5.7619208 -5.7619208 -3.3037031 -3.3037031 -3.2772269 -3.2772269 -3.2565188 -3.2565188 -1.5161347 -1.5161347 -1.5103764 -1.5103764 -1.5084618 -1.5084618 -1.5053266 -1.5053266 -1.5032207 -1.5032207 -1.5028949 -1.5028949 -1.5015534 -1.5015534 -1.5013990 -1.5013990 -1.4989099 -1.4989099 -1.4969376 -1.4969376 -0.2169119 -0.2169119 -0.1506227 -0.1506227 0.3038732 0.3038732 0.4004443 0.4004443 0.4711004 0.4711004 0.4918114 0.4918114 0.5159107 0.5159107 0.5219870 0.5219870 0.5393937 0.5393937 0.6898576 0.6898576 0.8327923 0.8327923 0.9013307 0.9013307 0.9381823 0.9381823 1.0856380 1.0856380 1.1598567 1.1598567 1.2411909 1.2411909 1.3274568 1.3274568 1.4588690 1.4588690 1.5013262 1.5013262 1.5846924 1.5846924 1.6469186 1.6469186 1.6559068 1.6559068 1.6871400 1.6871400 1.7324139 1.7324139 1.7684758 1.7684758 1.8638275 1.8638275 1.9114436 1.9114436 1.9632978 1.9632978 1.9937358 1.9937358 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42005 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120012 -6.5120012 -6.5116651 -6.5116651 -6.5045633 -6.5045633 -6.5045284 -6.5045284 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161241 -1.5161241 -1.5103728 -1.5103728 -1.5084108 -1.5084108 -1.5052674 -1.5052674 -1.5032181 -1.5032181 -1.5028690 -1.5028690 -1.5015264 -1.5015264 -1.5013959 -1.5013959 -1.4988966 -1.4988966 -1.4969200 -1.4969200 -0.2168138 -0.2168138 -0.1507751 -0.1507751 0.3042398 0.3042398 0.4002425 0.4002425 0.4710025 0.4710025 0.4918062 0.4918062 0.5159312 0.5159312 0.5220456 0.5220456 0.5393494 0.5393494 0.6897102 0.6897102 0.8327224 0.8327224 0.9014922 0.9014922 0.9379850 0.9379850 1.0860239 1.0860239 1.1598372 1.1598372 1.2409850 1.2409850 1.3273410 1.3273410 1.4593609 1.4593609 1.5015876 1.5015876 1.5851562 1.5851562 1.6468130 1.6468130 1.6558398 1.6558398 1.6866875 1.6866875 1.7322532 1.7322532 1.7679175 1.7679175 1.8637538 1.8637538 1.9114593 1.9114593 1.9634945 1.9634945 1.9935568 1.9935568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42117 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120012 -6.5120012 -6.5116651 -6.5116651 -6.5045632 -6.5045632 -6.5045284 -6.5045284 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161241 -1.5161241 -1.5103730 -1.5103730 -1.5084107 -1.5084107 -1.5052677 -1.5052677 -1.5032160 -1.5032160 -1.5028717 -1.5028717 -1.5015251 -1.5015251 -1.5013972 -1.5013972 -1.4988960 -1.4988960 -1.4969204 -1.4969204 -0.2167166 -0.2167166 -0.1509260 -0.1509260 0.3046029 0.3046029 0.4000409 0.4000409 0.4709044 0.4709044 0.4917963 0.4917963 0.5159420 0.5159420 0.5221035 0.5221035 0.5393050 0.5393050 0.6895647 0.6895647 0.8326507 0.8326507 0.9016524 0.9016524 0.9377885 0.9377885 1.0864058 1.0864058 1.1598170 1.1598170 1.2407730 1.2407730 1.3272242 1.3272242 1.4598486 1.4598486 1.5018439 1.5018439 1.5856093 1.5856093 1.6466696 1.6466696 1.6557615 1.6557615 1.6862265 1.6862265 1.7320176 1.7320176 1.7673282 1.7673282 1.8636443 1.8636443 1.9114672 1.9114672 1.9636800 1.9636800 1.9933710 1.9933710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42230 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120012 -6.5120012 -6.5116651 -6.5116651 -6.5045632 -6.5045632 -6.5045285 -6.5045285 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103731 -1.5103731 -1.5084106 -1.5084106 -1.5052679 -1.5052679 -1.5032139 -1.5032139 -1.5028744 -1.5028744 -1.5015237 -1.5015237 -1.5013984 -1.5013984 -1.4988955 -1.4988955 -1.4969208 -1.4969208 -0.2166203 -0.2166203 -0.1510753 -0.1510753 0.3049632 0.3049632 0.3998398 0.3998398 0.4708078 0.4708078 0.4917866 0.4917866 0.5159527 0.5159527 0.5221611 0.5221611 0.5392609 0.5392609 0.6894211 0.6894211 0.8325801 0.8325801 0.9018122 0.9018122 0.9375929 0.9375929 1.0867845 1.0867845 1.1597968 1.1597968 1.2405616 1.2405616 1.3271084 1.3271084 1.4603343 1.4603343 1.5020975 1.5020975 1.5860606 1.5860606 1.6465224 1.6465224 1.6556833 1.6556833 1.6857724 1.6857724 1.7317852 1.7317852 1.7667441 1.7667441 1.8635364 1.8635364 1.9114749 1.9114749 1.9638656 1.9638656 1.9931843 1.9931843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42342 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120012 -6.5120012 -6.5116651 -6.5116651 -6.5045632 -6.5045632 -6.5045285 -6.5045285 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103732 -1.5103732 -1.5084105 -1.5084105 -1.5052681 -1.5052681 -1.5032118 -1.5032118 -1.5028770 -1.5028770 -1.5015224 -1.5015224 -1.5013996 -1.5013996 -1.4988949 -1.4988949 -1.4969212 -1.4969212 -0.2165248 -0.2165248 -0.1512230 -0.1512230 0.3053207 0.3053207 0.3996391 0.3996391 0.4707125 0.4707125 0.4917769 0.4917769 0.5159633 0.5159633 0.5222182 0.5222182 0.5392171 0.5392171 0.6892794 0.6892794 0.8325104 0.8325104 0.9019716 0.9019716 0.9373982 0.9373982 1.0871600 1.0871600 1.1597764 1.1597764 1.2403508 1.2403508 1.3269936 1.3269936 1.4608179 1.4608179 1.5023485 1.5023485 1.5865100 1.5865100 1.6463715 1.6463715 1.6556054 1.6556054 1.6853252 1.6853252 1.7315561 1.7315561 1.7661652 1.7661652 1.8634301 1.8634301 1.9114825 1.9114825 1.9640513 1.9640513 1.9929968 1.9929968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42455 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120012 -6.5120012 -6.5116651 -6.5116651 -6.5045631 -6.5045631 -6.5045286 -6.5045286 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103734 -1.5103734 -1.5084104 -1.5084104 -1.5052684 -1.5052684 -1.5032097 -1.5032097 -1.5028796 -1.5028796 -1.5015211 -1.5015211 -1.5014008 -1.5014008 -1.4988943 -1.4988943 -1.4969215 -1.4969215 -0.2164303 -0.2164303 -0.1513690 -0.1513690 0.3056754 0.3056754 0.3994389 0.3994389 0.4706187 0.4706187 0.4917675 0.4917675 0.5159737 0.5159737 0.5222749 0.5222749 0.5391736 0.5391736 0.6891397 0.6891397 0.8324418 0.8324418 0.9021306 0.9021306 0.9372044 0.9372044 1.0875322 1.0875322 1.1597561 1.1597561 1.2401408 1.2401408 1.3268797 1.3268797 1.4612991 1.4612991 1.5025967 1.5025967 1.5869576 1.5869576 1.6462168 1.6462168 1.6555277 1.6555277 1.6848851 1.6848851 1.7313302 1.7313302 1.7655917 1.7655917 1.8633254 1.8633254 1.9114901 1.9114901 1.9642372 1.9642372 1.9928085 1.9928085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42568 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120012 -6.5120012 -6.5116651 -6.5116651 -6.5045631 -6.5045631 -6.5045286 -6.5045286 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103735 -1.5103735 -1.5084103 -1.5084103 -1.5052686 -1.5052686 -1.5032076 -1.5032076 -1.5028823 -1.5028823 -1.5015199 -1.5015199 -1.5014020 -1.5014020 -1.4988937 -1.4988937 -1.4969219 -1.4969219 -0.2163366 -0.2163366 -0.1515134 -0.1515134 0.3060270 0.3060270 0.3992394 0.3992394 0.4705264 0.4705264 0.4917581 0.4917581 0.5159839 0.5159839 0.5223312 0.5223312 0.5391304 0.5391304 0.6890019 0.6890019 0.8323742 0.8323742 0.9022891 0.9022891 0.9370115 0.9370115 1.0879010 1.0879010 1.1597356 1.1597356 1.2399317 1.2399317 1.3267669 1.3267669 1.4617778 1.4617778 1.5028422 1.5028422 1.5874032 1.5874032 1.6460582 1.6460582 1.6554503 1.6554503 1.6844521 1.6844521 1.7311076 1.7311076 1.7650236 1.7650236 1.8632222 1.8632222 1.9114974 1.9114974 1.9644231 1.9644231 1.9926196 1.9926196 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42680 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120013 -6.5120013 -6.5116651 -6.5116651 -6.5045630 -6.5045630 -6.5045287 -6.5045287 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103736 -1.5103736 -1.5084102 -1.5084102 -1.5052688 -1.5052688 -1.5032055 -1.5032055 -1.5028849 -1.5028849 -1.5015186 -1.5015186 -1.5014031 -1.5014031 -1.4988932 -1.4988932 -1.4969223 -1.4969223 -0.2162439 -0.2162439 -0.1516562 -0.1516562 0.3063757 0.3063757 0.3990405 0.3990405 0.4704354 0.4704354 0.4917489 0.4917489 0.5159940 0.5159940 0.5223871 0.5223871 0.5390876 0.5390876 0.6888660 0.6888660 0.8323076 0.8323076 0.9024471 0.9024471 0.9368197 0.9368197 1.0882664 1.0882664 1.1597151 1.1597151 1.2397234 1.2397234 1.3266551 1.3266551 1.4622539 1.4622539 1.5030849 1.5030849 1.5878469 1.5878469 1.6458957 1.6458957 1.6553733 1.6553733 1.6840265 1.6840265 1.7308882 1.7308882 1.7644611 1.7644611 1.8631206 1.8631206 1.9115047 1.9115047 1.9646091 1.9646091 1.9924300 1.9924300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42793 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120013 -6.5120013 -6.5116651 -6.5116651 -6.5045630 -6.5045630 -6.5045287 -6.5045287 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103738 -1.5103738 -1.5084101 -1.5084101 -1.5052691 -1.5052691 -1.5032034 -1.5032034 -1.5028876 -1.5028876 -1.5015174 -1.5015174 -1.5014042 -1.5014042 -1.4988926 -1.4988926 -1.4969226 -1.4969226 -0.2161521 -0.2161521 -0.1517972 -0.1517972 0.3067214 0.3067214 0.3988423 0.3988423 0.4703459 0.4703459 0.4917398 0.4917398 0.5160039 0.5160039 0.5224425 0.5224425 0.5390451 0.5390451 0.6887322 0.6887322 0.8322420 0.8322420 0.9026046 0.9026046 0.9366289 0.9366289 1.0886282 1.0886282 1.1596945 1.1596945 1.2395161 1.2395161 1.3265445 1.3265445 1.4627272 1.4627272 1.5033248 1.5033248 1.5882886 1.5882886 1.6457292 1.6457292 1.6552965 1.6552965 1.6836083 1.6836083 1.7306722 1.7306722 1.7639042 1.7639042 1.8630206 1.8630206 1.9115119 1.9115119 1.9647951 1.9647951 1.9922397 1.9922397 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.42905 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120013 -6.5120013 -6.5116651 -6.5116651 -6.5045630 -6.5045630 -6.5045288 -6.5045288 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103739 -1.5103739 -1.5084100 -1.5084100 -1.5052693 -1.5052693 -1.5032013 -1.5032013 -1.5028902 -1.5028902 -1.5015162 -1.5015162 -1.5014053 -1.5014053 -1.4988921 -1.4988921 -1.4969230 -1.4969230 -0.2160613 -0.2160613 -0.1519366 -0.1519366 0.3070639 0.3070639 0.3986449 0.3986449 0.4702578 0.4702578 0.4917309 0.4917309 0.5160137 0.5160137 0.5224975 0.5224975 0.5390029 0.5390029 0.6886002 0.6886002 0.8321774 0.8321774 0.9027615 0.9027615 0.9364391 0.9364391 1.0889865 1.0889865 1.1596739 1.1596739 1.2393099 1.2393099 1.3264350 1.3264350 1.4631975 1.4631975 1.5035618 1.5035618 1.5887283 1.5887283 1.6455589 1.6455589 1.6552202 1.6552202 1.6831976 1.6831976 1.7304594 1.7304594 1.7633530 1.7633530 1.8629221 1.8629221 1.9115189 1.9115189 1.9649813 1.9649813 1.9920490 1.9920490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43018 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140705 -6.5140705 -6.5120013 -6.5120013 -6.5116651 -6.5116651 -6.5045629 -6.5045629 -6.5045288 -6.5045288 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103740 -1.5103740 -1.5084099 -1.5084099 -1.5052695 -1.5052695 -1.5031992 -1.5031992 -1.5028928 -1.5028928 -1.5015150 -1.5015150 -1.5014063 -1.5014063 -1.4988915 -1.4988915 -1.4969233 -1.4969233 -0.2159714 -0.2159714 -0.1520742 -0.1520742 0.3074032 0.3074032 0.3984483 0.3984483 0.4701712 0.4701712 0.4917221 0.4917221 0.5160234 0.5160234 0.5225519 0.5225519 0.5389611 0.5389611 0.6884702 0.6884702 0.8321138 0.8321138 0.9029178 0.9029178 0.9362504 0.9362504 1.0893412 1.0893412 1.1596532 1.1596532 1.2391048 1.2391048 1.3263267 1.3263267 1.4636646 1.4636646 1.5037959 1.5037959 1.5891658 1.5891658 1.6453845 1.6453845 1.6551442 1.6551442 1.6827946 1.6827946 1.7302499 1.7302499 1.7628076 1.7628076 1.8628253 1.8628253 1.9115258 1.9115258 1.9651674 1.9651674 1.9918577 1.9918577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43131 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140706 -6.5140706 -6.5120013 -6.5120013 -6.5116651 -6.5116651 -6.5045629 -6.5045629 -6.5045289 -6.5045289 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103741 -1.5103741 -1.5084098 -1.5084098 -1.5052697 -1.5052697 -1.5031971 -1.5031971 -1.5028954 -1.5028954 -1.5015139 -1.5015139 -1.5014073 -1.5014073 -1.4988910 -1.4988910 -1.4969236 -1.4969236 -0.2158826 -0.2158826 -0.1522102 -0.1522102 0.3077392 0.3077392 0.3982527 0.3982527 0.4700860 0.4700860 0.4917134 0.4917134 0.5160329 0.5160329 0.5226059 0.5226059 0.5389197 0.5389197 0.6883422 0.6883422 0.8320513 0.8320513 0.9030735 0.9030735 0.9360628 0.9360628 1.0896921 1.0896921 1.1596325 1.1596325 1.2389009 1.2389009 1.3262196 1.3262196 1.4641284 1.4641284 1.5040272 1.5040272 1.5896012 1.5896012 1.6452062 1.6452062 1.6550687 1.6550687 1.6823992 1.6823992 1.7300438 1.7300438 1.7622682 1.7622682 1.8627299 1.8627299 1.9115326 1.9115326 1.9653537 1.9653537 1.9916659 1.9916659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43243 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140846 -6.5140706 -6.5140706 -6.5120013 -6.5120013 -6.5116651 -6.5116651 -6.5045628 -6.5045628 -6.5045289 -6.5045289 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103742 -1.5103742 -1.5084097 -1.5084097 -1.5052699 -1.5052699 -1.5031950 -1.5031950 -1.5028980 -1.5028980 -1.5015128 -1.5015128 -1.5014083 -1.5014083 -1.4988905 -1.4988905 -1.4969240 -1.4969240 -0.2157947 -0.2157947 -0.1523443 -0.1523443 0.3080719 0.3080719 0.3980580 0.3980580 0.4700022 0.4700022 0.4917049 0.4917049 0.5160422 0.5160422 0.5226594 0.5226594 0.5388786 0.5388786 0.6882162 0.6882162 0.8319897 0.8319897 0.9032285 0.9032285 0.9358764 0.9358764 1.0900393 1.0900393 1.1596118 1.1596118 1.2386984 1.2386984 1.3261137 1.3261137 1.4645887 1.4645887 1.5042555 1.5042555 1.5900343 1.5900343 1.6450238 1.6450238 1.6549936 1.6549936 1.6820116 1.6820116 1.7298409 1.7298409 1.7617348 1.7617348 1.8626362 1.8626362 1.9115393 1.9115393 1.9655399 1.9655399 1.9914737 1.9914737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43356 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140846 -6.5140706 -6.5140706 -6.5120013 -6.5120013 -6.5116651 -6.5116651 -6.5045628 -6.5045628 -6.5045290 -6.5045290 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772265 -3.2772265 -3.2565187 -3.2565187 -1.5161242 -1.5161242 -1.5103744 -1.5103744 -1.5084096 -1.5084096 -1.5052701 -1.5052701 -1.5031929 -1.5031929 -1.5029007 -1.5029007 -1.5015117 -1.5015117 -1.5014092 -1.5014092 -1.4988900 -1.4988900 -1.4969243 -1.4969243 -0.2157079 -0.2157079 -0.1524767 -0.1524767 0.3084012 0.3084012 0.3978644 0.3978644 0.4699198 0.4699198 0.4916965 0.4916965 0.5160514 0.5160514 0.5227124 0.5227124 0.5388379 0.5388379 0.6880921 0.6880921 0.8319292 0.8319292 0.9033829 0.9033829 0.9356911 0.9356911 1.0903826 1.0903826 1.1595911 1.1595911 1.2384972 1.2384972 1.3260091 1.3260091 1.4650454 1.4650454 1.5044807 1.5044807 1.5904652 1.5904652 1.6448375 1.6448375 1.6549190 1.6549190 1.6816319 1.6816319 1.7296414 1.7296414 1.7612075 1.7612075 1.8625440 1.8625440 1.9115458 1.9115458 1.9657262 1.9657262 1.9912810 1.9912810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.43468 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140866 -6.5140866 -6.5140742 -6.5140742 -6.5120021 -6.5120021 -6.5116670 -6.5116670 -6.5045658 -6.5045658 -6.5045308 -6.5045308 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161262 -1.5161262 -1.5103774 -1.5103774 -1.5084227 -1.5084227 -1.5052858 -1.5052858 -1.5032105 -1.5032105 -1.5029107 -1.5029107 -1.5016257 -1.5016257 -1.5014381 -1.5014381 -1.4989099 -1.4989099 -1.4969375 -1.4969375 -0.2156223 -0.2156223 -0.1526074 -0.1526074 0.3087255 0.3087255 0.3976711 0.3976711 0.4698355 0.4698355 0.4916770 0.4916770 0.5160485 0.5160485 0.5227638 0.5227638 0.5387956 0.5387956 0.6879667 0.6879667 0.8318692 0.8318692 0.9035362 0.9035362 0.9355009 0.9355009 1.0907218 1.0907218 1.1595696 1.1595696 1.2382967 1.2382967 1.3258995 1.3258995 1.4654778 1.4654778 1.5046963 1.5046963 1.5908867 1.5908867 1.6446349 1.6446349 1.6548391 1.6548391 1.6812543 1.6812543 1.7293857 1.7293857 1.7606858 1.7606858 1.8624358 1.8624358 1.9115511 1.9115511 1.9659011 1.9659011 1.9910511 1.9910511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43581 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140866 -6.5140866 -6.5140742 -6.5140742 -6.5120021 -6.5120021 -6.5116670 -6.5116670 -6.5045658 -6.5045658 -6.5045309 -6.5045309 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161262 -1.5161262 -1.5103775 -1.5103775 -1.5084226 -1.5084226 -1.5052860 -1.5052860 -1.5032084 -1.5032084 -1.5029132 -1.5029132 -1.5016242 -1.5016242 -1.5014397 -1.5014397 -1.4989093 -1.4989093 -1.4969379 -1.4969379 -0.2155376 -0.2155376 -0.1527362 -0.1527362 0.3090479 0.3090479 0.3974798 0.3974798 0.4697560 0.4697560 0.4916689 0.4916689 0.5160573 0.5160573 0.5228157 0.5228157 0.5387557 0.5387557 0.6878466 0.6878466 0.8318107 0.8318107 0.9036891 0.9036891 0.9353182 0.9353182 1.0910572 1.0910572 1.1595489 1.1595489 1.2380985 1.2380985 1.3257975 1.3257975 1.4659268 1.4659268 1.5049155 1.5049155 1.5913130 1.5913130 1.6444406 1.6444406 1.6547656 1.6547656 1.6808904 1.6808904 1.7291926 1.7291926 1.7601710 1.7601710 1.8623467 1.8623467 1.9115574 1.9115574 1.9660874 1.9660874 1.9908579 1.9908579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43694 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140866 -6.5140866 -6.5140743 -6.5140743 -6.5120021 -6.5120021 -6.5116670 -6.5116670 -6.5045658 -6.5045658 -6.5045309 -6.5045309 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161262 -1.5161262 -1.5103776 -1.5103776 -1.5084225 -1.5084225 -1.5052862 -1.5052862 -1.5032064 -1.5032064 -1.5029157 -1.5029157 -1.5016227 -1.5016227 -1.5014414 -1.5014414 -1.4989088 -1.4989088 -1.4969383 -1.4969383 -0.2154540 -0.2154540 -0.1528632 -0.1528632 0.3093666 0.3093666 0.3972898 0.3972898 0.4696780 0.4696780 0.4916609 0.4916609 0.5160660 0.5160660 0.5228671 0.5228671 0.5387162 0.5387162 0.6877285 0.6877285 0.8317532 0.8317532 0.9038412 0.9038412 0.9351367 0.9351367 1.0913886 1.0913886 1.1595282 1.1595282 1.2379019 1.2379019 1.3256969 1.3256969 1.4663716 1.4663716 1.5051317 1.5051317 1.5917368 1.5917368 1.6442424 1.6442424 1.6546927 1.6546927 1.6805346 1.6805346 1.7290028 1.7290028 1.7596626 1.7596626 1.8622591 1.8622591 1.9115636 1.9115636 1.9662736 1.9662736 1.9906644 1.9906644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43806 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120021 -6.5120021 -6.5116670 -6.5116670 -6.5045657 -6.5045657 -6.5045310 -6.5045310 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161262 -1.5161262 -1.5103777 -1.5103777 -1.5084224 -1.5084224 -1.5052864 -1.5052864 -1.5032044 -1.5032044 -1.5029183 -1.5029183 -1.5016212 -1.5016212 -1.5014431 -1.5014431 -1.4989083 -1.4989083 -1.4969386 -1.4969386 -0.2153715 -0.2153715 -0.1529883 -0.1529883 0.3096817 0.3096817 0.3971011 0.3971011 0.4696013 0.4696013 0.4916531 0.4916531 0.5160746 0.5160746 0.5229180 0.5229180 0.5386771 0.5386771 0.6876124 0.6876124 0.8316967 0.8316967 0.9039924 0.9039924 0.9349566 0.9349566 1.0917159 1.0917159 1.1595075 1.1595075 1.2377071 1.2377071 1.3255977 1.3255977 1.4668122 1.4668122 1.5053447 1.5053447 1.5921581 1.5921581 1.6440403 1.6440403 1.6546204 1.6546204 1.6801868 1.6801868 1.7288164 1.7288164 1.7591607 1.7591607 1.8621730 1.8621730 1.9115697 1.9115697 1.9664598 1.9664598 1.9904707 1.9904707 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.43919 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120021 -6.5120021 -6.5116670 -6.5116670 -6.5045657 -6.5045657 -6.5045310 -6.5045310 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161262 -1.5161262 -1.5103779 -1.5103779 -1.5084224 -1.5084224 -1.5052867 -1.5052867 -1.5032023 -1.5032023 -1.5029208 -1.5029208 -1.5016197 -1.5016197 -1.5014447 -1.5014447 -1.4989078 -1.4989078 -1.4969390 -1.4969390 -0.2152901 -0.2152901 -0.1531115 -0.1531115 0.3099930 0.3099930 0.3969138 0.3969138 0.4695261 0.4695261 0.4916454 0.4916454 0.5160830 0.5160830 0.5229682 0.5229682 0.5386385 0.5386385 0.6874982 0.6874982 0.8316413 0.8316413 0.9041427 0.9041427 0.9347779 0.9347779 1.0920390 1.0920390 1.1594868 1.1594868 1.2375140 1.2375140 1.3255000 1.3255000 1.4672483 1.4672483 1.5055546 1.5055546 1.5925768 1.5925768 1.6438345 1.6438345 1.6545487 1.6545487 1.6798472 1.6798472 1.7286333 1.7286333 1.7586654 1.7586654 1.8620886 1.8620886 1.9115757 1.9115757 1.9666459 1.9666459 1.9902769 1.9902769 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44032 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120021 -6.5120021 -6.5116670 -6.5116670 -6.5045657 -6.5045657 -6.5045310 -6.5045310 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103780 -1.5103780 -1.5084223 -1.5084223 -1.5052869 -1.5052869 -1.5032003 -1.5032003 -1.5029233 -1.5029233 -1.5016182 -1.5016182 -1.5014464 -1.5014464 -1.4989074 -1.4989074 -1.4969393 -1.4969393 -0.2152098 -0.2152098 -0.1532329 -0.1532329 0.3103005 0.3103005 0.3967280 0.3967280 0.4694523 0.4694523 0.4916378 0.4916378 0.5160912 0.5160912 0.5230179 0.5230179 0.5386003 0.5386003 0.6873861 0.6873861 0.8315868 0.8315868 0.9042922 0.9042922 0.9346006 0.9346006 1.0923578 1.0923578 1.1594662 1.1594662 1.2373228 1.2373228 1.3254036 1.3254036 1.4676799 1.4676799 1.5057613 1.5057613 1.5929928 1.5929928 1.6436249 1.6436249 1.6544777 1.6544777 1.6795158 1.6795158 1.7284535 1.7284535 1.7581768 1.7581768 1.8620056 1.8620056 1.9115816 1.9115816 1.9668320 1.9668320 1.9900829 1.9900829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44144 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120021 -6.5120021 -6.5116670 -6.5116670 -6.5045656 -6.5045656 -6.5045311 -6.5045311 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103781 -1.5103781 -1.5084222 -1.5084222 -1.5052871 -1.5052871 -1.5031983 -1.5031983 -1.5029258 -1.5029258 -1.5016167 -1.5016167 -1.5014480 -1.5014480 -1.4989069 -1.4989069 -1.4969397 -1.4969397 -0.2151306 -0.2151306 -0.1533524 -0.1533524 0.3106041 0.3106041 0.3965437 0.3965437 0.4693800 0.4693800 0.4916304 0.4916304 0.5160993 0.5160993 0.5230669 0.5230669 0.5385625 0.5385625 0.6872760 0.6872760 0.8315334 0.8315334 0.9044406 0.9044406 0.9344247 0.9344247 1.0926723 1.0926723 1.1594456 1.1594456 1.2371335 1.2371335 1.3253088 1.3253088 1.4681067 1.4681067 1.5059648 1.5059648 1.5934061 1.5934061 1.6434117 1.6434117 1.6544074 1.6544074 1.6791926 1.6791926 1.7282770 1.7282770 1.7576951 1.7576951 1.8619243 1.8619243 1.9115874 1.9115874 1.9670179 1.9670179 1.9898888 1.9898888 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44257 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045656 -6.5045656 -6.5045311 -6.5045311 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103782 -1.5103782 -1.5084221 -1.5084221 -1.5052873 -1.5052873 -1.5031962 -1.5031962 -1.5029283 -1.5029283 -1.5016152 -1.5016152 -1.5014497 -1.5014497 -1.4989064 -1.4989064 -1.4969400 -1.4969400 -0.2150527 -0.2150527 -0.1534700 -0.1534700 0.3109038 0.3109038 0.3963611 0.3963611 0.4693090 0.4693090 0.4916231 0.4916231 0.5161073 0.5161073 0.5231154 0.5231154 0.5385252 0.5385252 0.6871680 0.6871680 0.8314810 0.8314810 0.9045881 0.9045881 0.9342504 0.9342504 1.0929824 1.0929824 1.1594251 1.1594251 1.2369463 1.2369463 1.3252154 1.3252154 1.4685285 1.4685285 1.5061650 1.5061650 1.5938167 1.5938167 1.6431949 1.6431949 1.6543378 1.6543378 1.6788775 1.6788775 1.7281040 1.7281040 1.7572202 1.7572202 1.8618445 1.8618445 1.9115931 1.9115931 1.9672037 1.9672037 1.9896947 1.9896947 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44369 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045656 -6.5045656 -6.5045312 -6.5045312 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103784 -1.5103784 -1.5084221 -1.5084221 -1.5052875 -1.5052875 -1.5031942 -1.5031942 -1.5029307 -1.5029307 -1.5016137 -1.5016137 -1.5014513 -1.5014513 -1.4989060 -1.4989060 -1.4969404 -1.4969404 -0.2149759 -0.2149759 -0.1535856 -0.1535856 0.3111995 0.3111995 0.3961802 0.3961802 0.4692395 0.4692395 0.4916159 0.4916159 0.5161151 0.5161151 0.5231632 0.5231632 0.5384883 0.5384883 0.6870619 0.6870619 0.8314296 0.8314296 0.9047344 0.9047344 0.9340776 0.9340776 1.0932880 1.0932880 1.1594047 1.1594047 1.2367611 1.2367611 1.3251236 1.3251236 1.4689453 1.4689453 1.5063620 1.5063620 1.5942243 1.5942243 1.6429747 1.6429747 1.6542689 1.6542689 1.6785706 1.6785706 1.7279342 1.7279342 1.7567524 1.7567524 1.8617663 1.8617663 1.9115986 1.9115986 1.9673894 1.9673894 1.9895006 1.9895006 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44482 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045656 -6.5045656 -6.5045312 -6.5045312 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103785 -1.5103785 -1.5084220 -1.5084220 -1.5052877 -1.5052877 -1.5031922 -1.5031922 -1.5029332 -1.5029332 -1.5016122 -1.5016122 -1.5014530 -1.5014530 -1.4989055 -1.4989055 -1.4969407 -1.4969407 -0.2149003 -0.2149003 -0.1536993 -0.1536993 0.3114910 0.3114910 0.3960010 0.3960010 0.4691714 0.4691714 0.4916089 0.4916089 0.5161227 0.5161227 0.5232103 0.5232103 0.5384520 0.5384520 0.6869579 0.6869579 0.8313793 0.8313793 0.9048797 0.9048797 0.9339065 0.9339065 1.0935891 1.0935891 1.1593844 1.1593844 1.2365782 1.2365782 1.3250333 1.3250333 1.4693569 1.4693569 1.5065557 1.5065557 1.5946290 1.5946290 1.6427511 1.6427511 1.6542009 1.6542009 1.6782719 1.6782719 1.7277678 1.7277678 1.7562917 1.7562917 1.8616896 1.8616896 1.9116041 1.9116041 1.9675749 1.9675749 1.9893065 1.9893065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44595 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045655 -6.5045655 -6.5045312 -6.5045312 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103786 -1.5103786 -1.5084219 -1.5084219 -1.5052879 -1.5052879 -1.5031901 -1.5031901 -1.5029357 -1.5029357 -1.5016107 -1.5016107 -1.5014546 -1.5014546 -1.4989051 -1.4989051 -1.4969410 -1.4969410 -0.2148259 -0.2148259 -0.1538110 -0.1538110 0.3117784 0.3117784 0.3958238 0.3958238 0.4691047 0.4691047 0.4916020 0.4916020 0.5161302 0.5161302 0.5232568 0.5232568 0.5384161 0.5384161 0.6868559 0.6868559 0.8313299 0.8313299 0.9050238 0.9050238 0.9337370 0.9337370 1.0938855 1.0938855 1.1593641 1.1593641 1.2363974 1.2363974 1.3249446 1.3249446 1.4697631 1.4697631 1.5067460 1.5067460 1.5950306 1.5950306 1.6425244 1.6425244 1.6541336 1.6541336 1.6779814 1.6779814 1.7276048 1.7276048 1.7558382 1.7558382 1.8616145 1.8616145 1.9116094 1.9116094 1.9677602 1.9677602 1.9891125 1.9891125 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44707 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045655 -6.5045655 -6.5045313 -6.5045313 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103787 -1.5103787 -1.5084219 -1.5084219 -1.5052881 -1.5052881 -1.5031881 -1.5031881 -1.5029381 -1.5029381 -1.5016092 -1.5016092 -1.5014563 -1.5014563 -1.4989046 -1.4989046 -1.4969413 -1.4969413 -0.2147527 -0.2147527 -0.1539207 -0.1539207 0.3120614 0.3120614 0.3956484 0.3956484 0.4690394 0.4690394 0.4915953 0.4915953 0.5161375 0.5161375 0.5233027 0.5233027 0.5383807 0.5383807 0.6867559 0.6867559 0.8312816 0.8312816 0.9051667 0.9051667 0.9335693 0.9335693 1.0941773 1.0941773 1.1593440 1.1593440 1.2362190 1.2362190 1.3248574 1.3248574 1.4701638 1.4701638 1.5069329 1.5069329 1.5954291 1.5954291 1.6422945 1.6422945 1.6540671 1.6540671 1.6776991 1.6776991 1.7274451 1.7274451 1.7553920 1.7553920 1.8615409 1.8615409 1.9116146 1.9116146 1.9679453 1.9679453 1.9889186 1.9889186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44820 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140743 -6.5140743 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045655 -6.5045655 -6.5045313 -6.5045313 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103788 -1.5103788 -1.5084218 -1.5084218 -1.5052882 -1.5052882 -1.5031861 -1.5031861 -1.5029406 -1.5029406 -1.5016077 -1.5016077 -1.5014579 -1.5014579 -1.4989042 -1.4989042 -1.4969416 -1.4969416 -0.2146808 -0.2146808 -0.1540285 -0.1540285 0.3123402 0.3123402 0.3954751 0.3954751 0.4689755 0.4689755 0.4915887 0.4915887 0.5161447 0.5161447 0.5233478 0.5233478 0.5383458 0.5383458 0.6866580 0.6866580 0.8312343 0.8312343 0.9053084 0.9053084 0.9334033 0.9334033 1.0944643 1.0944643 1.1593240 1.1593240 1.2360430 1.2360430 1.3247719 1.3247719 1.4705587 1.4705587 1.5071164 1.5071164 1.5958244 1.5958244 1.6420618 1.6420618 1.6540015 1.6540015 1.6774248 1.6774248 1.7272888 1.7272888 1.7549532 1.7549532 1.8614689 1.8614689 1.9116197 1.9116197 1.9681301 1.9681301 1.9887249 1.9887249 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.44932 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045655 -6.5045655 -6.5045313 -6.5045313 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103789 -1.5103789 -1.5084217 -1.5084217 -1.5052884 -1.5052884 -1.5031840 -1.5031840 -1.5029430 -1.5029430 -1.5016062 -1.5016062 -1.5014595 -1.5014595 -1.4989038 -1.4989038 -1.4969419 -1.4969419 -0.2146101 -0.2146101 -0.1541342 -0.1541342 0.3126146 0.3126146 0.3953039 0.3953039 0.4689131 0.4689131 0.4915823 0.4915823 0.5161518 0.5161518 0.5233923 0.5233923 0.5383115 0.5383115 0.6865621 0.6865621 0.8311880 0.8311880 0.9054487 0.9054487 0.9332391 0.9332391 1.0947465 1.0947465 1.1593041 1.1593041 1.2358695 1.2358695 1.3246879 1.3246879 1.4709479 1.4709479 1.5072965 1.5072965 1.5962163 1.5962163 1.6418264 1.6418264 1.6539369 1.6539369 1.6771586 1.6771586 1.7271358 1.7271358 1.7545219 1.7545219 1.8613985 1.8613985 1.9116247 1.9116247 1.9683147 1.9683147 1.9885315 1.9885315 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45045 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045654 -6.5045654 -6.5045314 -6.5045314 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103790 -1.5103790 -1.5084217 -1.5084217 -1.5052886 -1.5052886 -1.5031820 -1.5031820 -1.5029454 -1.5029454 -1.5016047 -1.5016047 -1.5014612 -1.5014612 -1.4989034 -1.4989034 -1.4969422 -1.4969422 -0.2145407 -0.2145407 -0.1542379 -0.1542379 0.3128844 0.3128844 0.3951349 0.3951349 0.4688520 0.4688520 0.4915760 0.4915760 0.5161586 0.5161586 0.5234360 0.5234360 0.5382777 0.5382777 0.6864682 0.6864682 0.8311427 0.8311427 0.9055876 0.9055876 0.9330768 0.9330768 1.0950237 1.0950237 1.1592844 1.1592844 1.2356985 1.2356985 1.3246056 1.3246056 1.4713310 1.4713310 1.5074732 1.5074732 1.5966048 1.5966048 1.6415883 1.6415883 1.6538731 1.6538731 1.6769005 1.6769005 1.7269862 1.7269862 1.7540983 1.7540983 1.8613296 1.8613296 1.9116296 1.9116296 1.9684989 1.9684989 1.9883383 1.9883383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45158 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045654 -6.5045654 -6.5045314 -6.5045314 -5.7619207 -5.7619207 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103791 -1.5103791 -1.5084216 -1.5084216 -1.5052888 -1.5052888 -1.5031800 -1.5031800 -1.5029478 -1.5029478 -1.5016032 -1.5016032 -1.5014628 -1.5014628 -1.4989030 -1.4989030 -1.4969425 -1.4969425 -0.2144727 -0.2144727 -0.1543395 -0.1543395 0.3131497 0.3131497 0.3949681 0.3949681 0.4687924 0.4687924 0.4915698 0.4915698 0.5161654 0.5161654 0.5234791 0.5234791 0.5382444 0.5382444 0.6863765 0.6863765 0.8310984 0.8310984 0.9057252 0.9057252 0.9329165 0.9329165 1.0952961 1.0952961 1.1592648 1.1592648 1.2355302 1.2355302 1.3245250 1.3245250 1.4717081 1.4717081 1.5076463 1.5076463 1.5969897 1.5969897 1.6413479 1.6413479 1.6538103 1.6538103 1.6766503 1.6766503 1.7268400 1.7268400 1.7536823 1.7536823 1.8612622 1.8612622 1.9116343 1.9116343 1.9686828 1.9686828 1.9881455 1.9881455 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45270 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045654 -6.5045654 -6.5045314 -6.5045314 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103792 -1.5103792 -1.5084216 -1.5084216 -1.5052889 -1.5052889 -1.5031780 -1.5031780 -1.5029502 -1.5029502 -1.5016016 -1.5016016 -1.5014645 -1.5014645 -1.4989026 -1.4989026 -1.4969428 -1.4969428 -0.2144059 -0.2144059 -0.1544391 -0.1544391 0.3134103 0.3134103 0.3948037 0.3948037 0.4687342 0.4687342 0.4915638 0.4915638 0.5161719 0.5161719 0.5235213 0.5235213 0.5382117 0.5382117 0.6862867 0.6862867 0.8310551 0.8310551 0.9058612 0.9058612 0.9327582 0.9327582 1.0955633 1.0955633 1.1592454 1.1592454 1.2353645 1.2353645 1.3244460 1.3244460 1.4720788 1.4720788 1.5078159 1.5078159 1.5973709 1.5973709 1.6411054 1.6411054 1.6537484 1.6537484 1.6764080 1.6764080 1.7266971 1.7266971 1.7532742 1.7532742 1.8611964 1.8611964 1.9116390 1.9116390 1.9688662 1.9688662 1.9879531 1.9879531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45383 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045654 -6.5045654 -6.5045315 -6.5045315 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103793 -1.5103793 -1.5084215 -1.5084215 -1.5052891 -1.5052891 -1.5031759 -1.5031759 -1.5029526 -1.5029526 -1.5016001 -1.5016001 -1.5014661 -1.5014661 -1.4989022 -1.4989022 -1.4969431 -1.4969431 -0.2143404 -0.2143404 -0.1545365 -0.1545365 0.3136663 0.3136663 0.3946416 0.3946416 0.4686774 0.4686774 0.4915579 0.4915579 0.5161783 0.5161783 0.5235629 0.5235629 0.5381795 0.5381795 0.6861991 0.6861991 0.8310129 0.8310129 0.9059956 0.9059956 0.9326020 0.9326020 1.0958255 1.0958255 1.1592262 1.1592262 1.2352017 1.2352017 1.3243687 1.3243687 1.4724431 1.4724431 1.5079820 1.5079820 1.5977484 1.5977484 1.6408609 1.6408609 1.6536876 1.6536876 1.6761735 1.6761735 1.7265576 1.7265576 1.7528740 1.7528740 1.8611322 1.8611322 1.9116435 1.9116435 1.9690493 1.9690493 1.9877611 1.9877611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45495 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045654 -6.5045654 -6.5045315 -6.5045315 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103794 -1.5103794 -1.5084214 -1.5084214 -1.5052893 -1.5052893 -1.5031739 -1.5031739 -1.5029549 -1.5029549 -1.5015986 -1.5015986 -1.5014677 -1.5014677 -1.4989018 -1.4989018 -1.4969434 -1.4969434 -0.2142763 -0.2142763 -0.1546319 -0.1546319 0.3139174 0.3139174 0.3944821 0.3944821 0.4686219 0.4686219 0.4915521 0.4915521 0.5161846 0.5161846 0.5236036 0.5236036 0.5381479 0.5381479 0.6861134 0.6861134 0.8309717 0.8309717 0.9061284 0.9061284 0.9324479 0.9324479 1.0960824 1.0960824 1.1592072 1.1592072 1.2350416 1.2350416 1.3242931 1.3242931 1.4728009 1.4728009 1.5081444 1.5081444 1.5981220 1.5981220 1.6406147 1.6406147 1.6536278 1.6536278 1.6759468 1.6759468 1.7264215 1.7264215 1.7524819 1.7524819 1.8610695 1.8610695 1.9116480 1.9116480 1.9692318 1.9692318 1.9875697 1.9875697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45608 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120022 -6.5120022 -6.5116670 -6.5116670 -6.5045653 -6.5045653 -6.5045315 -6.5045315 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161264 -1.5161264 -1.5103795 -1.5103795 -1.5084214 -1.5084214 -1.5052894 -1.5052894 -1.5031719 -1.5031719 -1.5029573 -1.5029573 -1.5015971 -1.5015971 -1.5014694 -1.5014694 -1.4989015 -1.4989015 -1.4969436 -1.4969436 -0.2142136 -0.2142136 -0.1547251 -0.1547251 0.3141636 0.3141636 0.3943252 0.3943252 0.4685679 0.4685679 0.4915465 0.4915465 0.5161907 0.5161907 0.5236436 0.5236436 0.5381169 0.5381169 0.6860299 0.6860299 0.8309315 0.8309315 0.9062596 0.9062596 0.9322960 0.9322960 1.0963341 1.0963341 1.1591884 1.1591884 1.2348845 1.2348845 1.3242192 1.3242192 1.4731519 1.4731519 1.5083033 1.5083033 1.5984915 1.5984915 1.6403671 1.6403671 1.6535691 1.6535691 1.6757277 1.6757277 1.7262887 1.7262887 1.7520978 1.7520978 1.8610084 1.8610084 1.9116523 1.9116523 1.9694138 1.9694138 1.9873789 1.9873789 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45721 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045653 -6.5045653 -6.5045316 -6.5045316 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103796 -1.5103796 -1.5084213 -1.5084213 -1.5052896 -1.5052896 -1.5031699 -1.5031699 -1.5029596 -1.5029596 -1.5015956 -1.5015956 -1.5014710 -1.5014710 -1.4989011 -1.4989011 -1.4969439 -1.4969439 -0.2141522 -0.2141522 -0.1548163 -0.1548163 0.3144049 0.3144049 0.3941710 0.3941710 0.4685153 0.4685153 0.4915411 0.4915411 0.5161967 0.5161967 0.5236828 0.5236828 0.5380866 0.5380866 0.6859484 0.6859484 0.8308923 0.8308923 0.9063889 0.9063889 0.9321464 0.9321464 1.0965805 1.0965805 1.1591699 1.1591699 1.2347304 1.2347304 1.3241470 1.3241470 1.4734961 1.4734961 1.5084585 1.5084585 1.5988567 1.5988567 1.6401182 1.6401182 1.6535114 1.6535114 1.6755162 1.6755162 1.7261593 1.7261593 1.7517220 1.7517220 1.8609489 1.8609489 1.9116565 1.9116565 1.9695952 1.9695952 1.9871887 1.9871887 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45833 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045653 -6.5045653 -6.5045316 -6.5045316 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103797 -1.5103797 -1.5084213 -1.5084213 -1.5052897 -1.5052897 -1.5031679 -1.5031679 -1.5029620 -1.5029620 -1.5015941 -1.5015941 -1.5014726 -1.5014726 -1.4989008 -1.4989008 -1.4969441 -1.4969441 -0.2140922 -0.2140922 -0.1549052 -0.1549052 0.3146411 0.3146411 0.3940194 0.3940194 0.4684641 0.4684641 0.4915357 0.4915357 0.5162025 0.5162025 0.5237212 0.5237212 0.5380568 0.5380568 0.6858690 0.6858690 0.8308542 0.8308542 0.9065165 0.9065165 0.9319991 0.9319991 1.0968215 1.0968215 1.1591516 1.1591516 1.2345793 1.2345793 1.3240766 1.3240766 1.4738333 1.4738333 1.5086101 1.5086101 1.5992177 1.5992177 1.6398685 1.6398685 1.6534549 1.6534549 1.6753122 1.6753122 1.7260333 1.7260333 1.7513545 1.7513545 1.8608908 1.8608908 1.9116606 1.9116606 1.9697760 1.9697760 1.9869992 1.9869992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.45946 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045653 -6.5045653 -6.5045316 -6.5045316 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103797 -1.5103797 -1.5084212 -1.5084212 -1.5052899 -1.5052899 -1.5031660 -1.5031660 -1.5029643 -1.5029643 -1.5015925 -1.5015925 -1.5014743 -1.5014743 -1.4989004 -1.4989004 -1.4969444 -1.4969444 -0.2140336 -0.2140336 -0.1549920 -0.1549920 0.3148722 0.3148722 0.3938708 0.3938708 0.4684142 0.4684142 0.4915306 0.4915306 0.5162081 0.5162081 0.5237587 0.5237587 0.5380276 0.5380276 0.6857917 0.6857917 0.8308170 0.8308170 0.9066421 0.9066421 0.9318543 0.9318543 1.0970570 1.0970570 1.1591335 1.1591335 1.2344314 1.2344314 1.3240079 1.3240079 1.4741633 1.4741633 1.5087579 1.5087579 1.5995741 1.5995741 1.6396180 1.6396180 1.6533995 1.6533995 1.6751156 1.6751156 1.7259106 1.7259106 1.7509953 1.7509953 1.8608344 1.8608344 1.9116646 1.9116646 1.9699560 1.9699560 1.9868105 1.9868105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46059 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045653 -6.5045653 -6.5045316 -6.5045316 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103798 -1.5103798 -1.5084212 -1.5084212 -1.5052900 -1.5052900 -1.5031640 -1.5031640 -1.5029666 -1.5029666 -1.5015910 -1.5015910 -1.5014759 -1.5014759 -1.4989001 -1.4989001 -1.4969446 -1.4969446 -0.2139764 -0.2139764 -0.1550766 -0.1550766 0.3150981 0.3150981 0.3937250 0.3937250 0.4683658 0.4683658 0.4915255 0.4915255 0.5162136 0.5162136 0.5237954 0.5237954 0.5379991 0.5379991 0.6857164 0.6857164 0.8307809 0.8307809 0.9067658 0.9067658 0.9317120 0.9317120 1.0972870 1.0972870 1.1591157 1.1591157 1.2342867 1.2342867 1.3239410 1.3239410 1.4744861 1.4744861 1.5089021 1.5089021 1.5999258 1.5999258 1.6393673 1.6393673 1.6533453 1.6533453 1.6749262 1.6749262 1.7257913 1.7257913 1.7506448 1.7506448 1.8607795 1.8607795 1.9116685 1.9116685 1.9701352 1.9701352 1.9866227 1.9866227 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46171 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045652 -6.5045652 -6.5045317 -6.5045317 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103799 -1.5103799 -1.5084211 -1.5084211 -1.5052902 -1.5052902 -1.5031620 -1.5031620 -1.5029688 -1.5029688 -1.5015895 -1.5015895 -1.5014775 -1.5014775 -1.4988998 -1.4988998 -1.4969448 -1.4969448 -0.2139207 -0.2139207 -0.1551591 -0.1551591 0.3153187 0.3153187 0.3935822 0.3935822 0.4683187 0.4683187 0.4915206 0.4915206 0.5162190 0.5162190 0.5238313 0.5238313 0.5379712 0.5379712 0.6856433 0.6856433 0.8307458 0.8307458 0.9068873 0.9068873 0.9315722 0.9315722 1.0975114 1.0975114 1.1590982 1.1590982 1.2341452 1.2341452 1.3238758 1.3238758 1.4748014 1.4748014 1.5090425 1.5090425 1.6002727 1.6002727 1.6391165 1.6391165 1.6532923 1.6532923 1.6747439 1.6747439 1.7256754 1.7256754 1.7503028 1.7503028 1.8607261 1.8607261 1.9116722 1.9116722 1.9703136 1.9703136 1.9864359 1.9864359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46284 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045652 -6.5045652 -6.5045317 -6.5045317 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103800 -1.5103800 -1.5084211 -1.5084211 -1.5052903 -1.5052903 -1.5031601 -1.5031601 -1.5029711 -1.5029711 -1.5015880 -1.5015880 -1.5014791 -1.5014791 -1.4988995 -1.4988995 -1.4969451 -1.4969451 -0.2138664 -0.2138664 -0.1552393 -0.1552393 0.3155340 0.3155340 0.3934425 0.3934425 0.4682731 0.4682731 0.4915159 0.4915159 0.5162242 0.5162242 0.5238663 0.5238663 0.5379440 0.5379440 0.6855722 0.6855722 0.8307117 0.8307117 0.9070068 0.9070068 0.9314351 0.9314351 1.0977301 1.0977301 1.1590810 1.1590810 1.2340070 1.2340070 1.3238125 1.3238125 1.4751093 1.4751093 1.5091791 1.5091791 1.6006145 1.6006145 1.6388660 1.6388660 1.6532405 1.6532405 1.6745687 1.6745687 1.7255629 1.7255629 1.7499695 1.7499695 1.8606743 1.8606743 1.9116759 1.9116759 1.9704911 1.9704911 1.9862502 1.9862502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46396 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045652 -6.5045652 -6.5045317 -6.5045317 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103801 -1.5103801 -1.5084210 -1.5084210 -1.5052904 -1.5052904 -1.5031581 -1.5031581 -1.5029733 -1.5029733 -1.5015865 -1.5015865 -1.5014807 -1.5014807 -1.4988992 -1.4988992 -1.4969453 -1.4969453 -0.2138136 -0.2138136 -0.1553173 -0.1553173 0.3157438 0.3157438 0.3933059 0.3933059 0.4682288 0.4682288 0.4915112 0.4915112 0.5162292 0.5162292 0.5239004 0.5239004 0.5379175 0.5379175 0.6855032 0.6855032 0.8306786 0.8306786 0.9071240 0.9071240 0.9313008 0.9313008 1.0979431 1.0979431 1.1590641 1.1590641 1.2338722 1.2338722 1.3237509 1.3237509 1.4754094 1.4754094 1.5093120 1.5093120 1.6009511 1.6009511 1.6386161 1.6386161 1.6531900 1.6531900 1.6744004 1.6744004 1.7254537 1.7254537 1.7496450 1.7496450 1.8606241 1.8606241 1.9116794 1.9116794 1.9706675 1.9706675 1.9860656 1.9860656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46509 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045652 -6.5045652 -6.5045317 -6.5045317 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103801 -1.5103801 -1.5084210 -1.5084210 -1.5052906 -1.5052906 -1.5031562 -1.5031562 -1.5029755 -1.5029755 -1.5015849 -1.5015849 -1.5014823 -1.5014823 -1.4988989 -1.4988989 -1.4969455 -1.4969455 -0.2137622 -0.2137622 -0.1553930 -0.1553930 0.3159481 0.3159481 0.3931726 0.3931726 0.4681859 0.4681859 0.4915068 0.4915068 0.5162341 0.5162341 0.5239336 0.5239336 0.5378916 0.5378916 0.6854363 0.6854363 0.8306465 0.8306465 0.9072390 0.9072390 0.9311692 0.9311692 1.0981503 1.0981503 1.1590476 1.1590476 1.2337409 1.2337409 1.3236912 1.3236912 1.4757018 1.4757018 1.5094410 1.5094410 1.6012822 1.6012822 1.6383671 1.6383671 1.6531407 1.6531407 1.6742389 1.6742389 1.7253479 1.7253479 1.7493294 1.7493294 1.8605753 1.8605753 1.9116829 1.9116829 1.9708428 1.9708428 1.9858823 1.9858823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46622 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140744 -6.5140744 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045652 -6.5045652 -6.5045318 -6.5045318 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103802 -1.5103802 -1.5084209 -1.5084209 -1.5052907 -1.5052907 -1.5031543 -1.5031543 -1.5029777 -1.5029777 -1.5015834 -1.5015834 -1.5014840 -1.5014840 -1.4988986 -1.4988986 -1.4969457 -1.4969457 -0.2137123 -0.2137123 -0.1554665 -0.1554665 0.3161468 0.3161468 0.3930426 0.3930426 0.4681444 0.4681444 0.4915024 0.4915024 0.5162388 0.5162388 0.5239660 0.5239660 0.5378664 0.5378664 0.6853715 0.6853715 0.8306155 0.8306155 0.9073515 0.9073515 0.9310406 0.9310406 1.0983517 1.0983517 1.1590313 1.1590313 1.2336131 1.2336131 1.3236332 1.3236332 1.4759863 1.4759863 1.5095661 1.5095661 1.6016077 1.6016077 1.6381196 1.6381196 1.6530928 1.6530928 1.6740841 1.6740841 1.7252454 1.7252454 1.7490228 1.7490228 1.8605282 1.8605282 1.9116862 1.9116862 1.9710169 1.9710169 1.9857004 1.9857004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46734 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045651 -6.5045651 -6.5045318 -6.5045318 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103803 -1.5103803 -1.5084209 -1.5084209 -1.5052908 -1.5052908 -1.5031524 -1.5031524 -1.5029799 -1.5029799 -1.5015819 -1.5015819 -1.5014856 -1.5014856 -1.4988983 -1.4988983 -1.4969459 -1.4969459 -0.2136639 -0.2136639 -0.1555377 -0.1555377 0.3163399 0.3163399 0.3929159 0.3929159 0.4681043 0.4681043 0.4914982 0.4914982 0.5162434 0.5162434 0.5239974 0.5239974 0.5378419 0.5378419 0.6853088 0.6853088 0.8305855 0.8305855 0.9074616 0.9074616 0.9309150 0.9309150 1.0985471 1.0985471 1.1590155 1.1590155 1.2334888 1.2334888 1.3235771 1.3235771 1.4762627 1.4762627 1.5096874 1.5096874 1.6019272 1.6019272 1.6378737 1.6378737 1.6530462 1.6530462 1.6739359 1.6739359 1.7251463 1.7251463 1.7487252 1.7487252 1.8604826 1.8604826 1.9116894 1.9116894 1.9711896 1.9711896 1.9855200 1.9855200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46847 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045651 -6.5045651 -6.5045318 -6.5045318 -5.7619208 -5.7619208 -3.3037032 -3.3037032 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103803 -1.5103803 -1.5084208 -1.5084208 -1.5052909 -1.5052909 -1.5031505 -1.5031505 -1.5029820 -1.5029820 -1.5015804 -1.5015804 -1.5014872 -1.5014872 -1.4988981 -1.4988981 -1.4969461 -1.4969461 -0.2136171 -0.2136171 -0.1556067 -0.1556067 0.3165272 0.3165272 0.3927928 0.3927928 0.4680655 0.4680655 0.4914942 0.4914942 0.5162478 0.5162478 0.5240278 0.5240278 0.5378182 0.5378182 0.6852482 0.6852482 0.8305565 0.8305565 0.9075691 0.9075691 0.9307924 0.9307924 1.0987365 1.0987365 1.1590000 1.1590000 1.2333682 1.2333682 1.3235228 1.3235228 1.4765310 1.4765310 1.5098049 1.5098049 1.6022405 1.6022405 1.6376299 1.6376299 1.6530009 1.6530009 1.6737940 1.6737940 1.7250506 1.7250506 1.7484368 1.7484368 1.8604385 1.8604385 1.9116926 1.9116926 1.9713608 1.9713608 1.9853412 1.9853412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.46959 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045651 -6.5045651 -6.5045318 -6.5045318 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103804 -1.5103804 -1.5084208 -1.5084208 -1.5052910 -1.5052910 -1.5031486 -1.5031486 -1.5029841 -1.5029841 -1.5015789 -1.5015789 -1.5014888 -1.5014888 -1.4988978 -1.4988978 -1.4969463 -1.4969463 -0.2135717 -0.2135717 -0.1556733 -0.1556733 0.3167087 0.3167087 0.3926731 0.3926731 0.4680282 0.4680282 0.4914903 0.4914903 0.5162521 0.5162521 0.5240574 0.5240574 0.5377951 0.5377951 0.6851897 0.6851897 0.8305285 0.8305285 0.9076740 0.9076740 0.9306730 0.9306730 1.0989199 1.0989199 1.1589849 1.1589849 1.2332513 1.2332513 1.3234704 1.3234704 1.4767909 1.4767909 1.5099184 1.5099184 1.6025475 1.6025475 1.6373886 1.6373886 1.6529570 1.6529570 1.6736585 1.6736585 1.7249583 1.7249583 1.7481577 1.7481577 1.8603960 1.8603960 1.9116956 1.9116956 1.9715305 1.9715305 1.9851643 1.9851643 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.47072 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045651 -6.5045651 -6.5045318 -6.5045318 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103805 -1.5103805 -1.5084208 -1.5084208 -1.5052911 -1.5052911 -1.5031468 -1.5031468 -1.5029862 -1.5029862 -1.5015774 -1.5015774 -1.5014903 -1.5014903 -1.4988976 -1.4988976 -1.4969464 -1.4969464 -0.2135279 -0.2135279 -0.1557377 -0.1557377 0.3168844 0.3168844 0.3925571 0.3925571 0.4679922 0.4679922 0.4914865 0.4914865 0.5162562 0.5162562 0.5240860 0.5240860 0.5377728 0.5377728 0.6851333 0.6851333 0.8305015 0.8305015 0.9077761 0.9077761 0.9305569 0.9305569 1.0990972 1.0990972 1.1589702 1.1589702 1.2331381 1.2331381 1.3234198 1.3234198 1.4770425 1.4770425 1.5100279 1.5100279 1.6028477 1.6028477 1.6371502 1.6371502 1.6529144 1.6529144 1.6735292 1.6735292 1.7248693 1.7248693 1.7478879 1.7478879 1.8603551 1.8603551 1.9116985 1.9116985 1.9716984 1.9716984 1.9849893 1.9849893 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.47185 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045651 -6.5045651 -6.5045319 -6.5045319 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103805 -1.5103805 -1.5084207 -1.5084207 -1.5052912 -1.5052912 -1.5031450 -1.5031450 -1.5029882 -1.5029882 -1.5015758 -1.5015758 -1.5014919 -1.5014919 -1.4988973 -1.4988973 -1.4969466 -1.4969466 -0.2134856 -0.2134856 -0.1557997 -0.1557997 0.3170540 0.3170540 0.3924448 0.3924448 0.4679576 0.4679576 0.4914829 0.4914829 0.5162601 0.5162601 0.5241136 0.5241136 0.5377512 0.5377512 0.6850790 0.6850790 0.8304756 0.8304756 0.9078754 0.9078754 0.9304441 0.9304441 1.0992683 1.0992683 1.1589560 1.1589560 1.2330287 1.2330287 1.3233710 1.3233710 1.4772856 1.4772856 1.5101335 1.5101335 1.6031410 1.6031410 1.6369152 1.6369152 1.6528733 1.6528733 1.6734059 1.6734059 1.7247837 1.7247837 1.7476275 1.7476275 1.8603156 1.8603156 1.9117012 1.9117012 1.9718643 1.9718643 1.9848164 1.9848164 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2311.075 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.47297 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045651 -6.5045651 -6.5045319 -6.5045319 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103806 -1.5103806 -1.5084207 -1.5084207 -1.5052913 -1.5052913 -1.5031432 -1.5031432 -1.5029902 -1.5029902 -1.5015743 -1.5015743 -1.5014935 -1.5014935 -1.4988971 -1.4988971 -1.4969468 -1.4969468 -0.2134449 -0.2134449 -0.1558594 -0.1558594 0.3172177 0.3172177 0.3923363 0.3923363 0.4679243 0.4679243 0.4914794 0.4914794 0.5162639 0.5162639 0.5241402 0.5241402 0.5377304 0.5377304 0.6850269 0.6850269 0.8304506 0.8304506 0.9079718 0.9079718 0.9303348 0.9303348 1.0994332 1.0994332 1.1589421 1.1589421 1.2329231 1.2329231 1.3233241 1.3233241 1.4775201 1.4775201 1.5102352 1.5102352 1.6034270 1.6034270 1.6366839 1.6366839 1.6528336 1.6528336 1.6732886 1.6732886 1.7247015 1.7247015 1.7473766 1.7473766 1.8602778 1.8602778 1.9117039 1.9117039 1.9720282 1.9720282 1.9846458 1.9846458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.47410 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045651 -6.5045651 -6.5045319 -6.5045319 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103806 -1.5103806 -1.5084207 -1.5084207 -1.5052914 -1.5052914 -1.5031414 -1.5031414 -1.5029922 -1.5029922 -1.5015728 -1.5015728 -1.5014951 -1.5014951 -1.4988969 -1.4988969 -1.4969469 -1.4969469 -0.2134058 -0.2134058 -0.1559167 -0.1559167 0.3173752 0.3173752 0.3922315 0.3922315 0.4678924 0.4678924 0.4914761 0.4914761 0.5162676 0.5162676 0.5241659 0.5241659 0.5377104 0.5377104 0.6849768 0.6849768 0.8304267 0.8304267 0.9080652 0.9080652 0.9302290 0.9302290 1.0995918 1.0995918 1.1589287 1.1589287 1.2328215 1.2328215 1.3232791 1.3232791 1.4777458 1.4777458 1.5103328 1.5103328 1.6037054 1.6037054 1.6364568 1.6364568 1.6527954 1.6527954 1.6731771 1.6731771 1.7246226 1.7246226 1.7471353 1.7471353 1.8602415 1.8602415 1.9117065 1.9117065 1.9721897 1.9721897 1.9844777 1.9844777 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.47523 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045319 -6.5045319 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103807 -1.5103807 -1.5084206 -1.5084206 -1.5052915 -1.5052915 -1.5031397 -1.5031397 -1.5029942 -1.5029942 -1.5015713 -1.5015713 -1.5014966 -1.5014966 -1.4988967 -1.4988967 -1.4969471 -1.4969471 -0.2133683 -0.2133683 -0.1559717 -0.1559717 0.3175266 0.3175266 0.3921307 0.3921307 0.4678619 0.4678619 0.4914729 0.4914729 0.5162711 0.5162711 0.5241905 0.5241905 0.5376911 0.5376911 0.6849288 0.6849288 0.8304038 0.8304038 0.9081554 0.9081554 0.9301268 0.9301268 1.0997441 1.0997441 1.1589158 1.1589158 1.2327238 1.2327238 1.3232360 1.3232360 1.4779628 1.4779628 1.5104264 1.5104264 1.6039759 1.6039759 1.6362343 1.6362343 1.6527587 1.6527587 1.6730713 1.6730713 1.7245471 1.7245471 1.7469037 1.7469037 1.8602067 1.8602067 1.9117089 1.9117089 1.9723488 1.9723488 1.9843124 1.9843124 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.47635 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045319 -6.5045319 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103807 -1.5103807 -1.5084206 -1.5084206 -1.5052916 -1.5052916 -1.5031380 -1.5031380 -1.5029961 -1.5029961 -1.5015698 -1.5015698 -1.5014982 -1.5014982 -1.4988965 -1.4988965 -1.4969472 -1.4969472 -0.2133323 -0.2133323 -0.1560244 -0.1560244 0.3176718 0.3176718 0.3920338 0.3920338 0.4678328 0.4678328 0.4914698 0.4914698 0.5162744 0.5162744 0.5242142 0.5242142 0.5376726 0.5376726 0.6848830 0.6848830 0.8303819 0.8303819 0.9082425 0.9082425 0.9300284 0.9300284 1.0998900 1.0998900 1.1589033 1.1589033 1.2326301 1.2326301 1.3231947 1.3231947 1.4781708 1.4781708 1.5105160 1.5105160 1.6042382 1.6042382 1.6360170 1.6360170 1.6527234 1.6527234 1.6729711 1.6729711 1.7244749 1.7244749 1.7466818 1.7466818 1.8601735 1.8601735 1.9117113 1.9117113 1.9725051 1.9725051 1.9841501 1.9841501 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.47748 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103808 -1.5103808 -1.5084206 -1.5084206 -1.5052917 -1.5052917 -1.5031363 -1.5031363 -1.5029979 -1.5029979 -1.5015683 -1.5015683 -1.5014998 -1.5014998 -1.4988963 -1.4988963 -1.4969474 -1.4969474 -0.2132980 -0.2132980 -0.1560746 -0.1560746 0.3178106 0.3178106 0.3919410 0.3919410 0.4678050 0.4678050 0.4914669 0.4914669 0.5162776 0.5162776 0.5242368 0.5242368 0.5376549 0.5376549 0.6848393 0.6848393 0.8303611 0.8303611 0.9083263 0.9083263 0.9299337 0.9299337 1.1000295 1.1000295 1.1588913 1.1588913 1.2325404 1.2325404 1.3231553 1.3231553 1.4783698 1.4783698 1.5106016 1.5106016 1.6044919 1.6044919 1.6358053 1.6358053 1.6526897 1.6526897 1.6728764 1.6728764 1.7244061 1.7244061 1.7464696 1.7464696 1.8601418 1.8601418 1.9117135 1.9117135 1.9726584 1.9726584 1.9839910 1.9839910 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.47860 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103808 -1.5103808 -1.5084205 -1.5084205 -1.5052918 -1.5052918 -1.5031346 -1.5031346 -1.5029997 -1.5029997 -1.5015669 -1.5015669 -1.5015013 -1.5015013 -1.4988961 -1.4988961 -1.4969475 -1.4969475 -0.2132652 -0.2132652 -0.1561225 -0.1561225 0.3179431 0.3179431 0.3918523 0.3918523 0.4677786 0.4677786 0.4914641 0.4914641 0.5162806 0.5162806 0.5242583 0.5242583 0.5376380 0.5376380 0.6847977 0.6847977 0.8303412 0.8303412 0.9084067 0.9084067 0.9298430 0.9298430 1.1001625 1.1001625 1.1588799 1.1588799 1.2324548 1.2324548 1.3231179 1.3231179 1.4785597 1.4785597 1.5106831 1.5106831 1.6047366 1.6047366 1.6355997 1.6355997 1.6526575 1.6526575 1.6727871 1.6727871 1.7243407 1.7243407 1.7462674 1.7462674 1.8601117 1.8601117 1.9117157 1.9117157 1.9728084 1.9728084 1.9838354 1.9838354 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.47973 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103809 -1.5103809 -1.5084205 -1.5084205 -1.5052918 -1.5052918 -1.5031331 -1.5031331 -1.5030015 -1.5030015 -1.5015654 -1.5015654 -1.5015028 -1.5015028 -1.4988959 -1.4988959 -1.4969476 -1.4969476 -0.2132341 -0.2132341 -0.1561679 -0.1561679 0.3180692 0.3180692 0.3917677 0.3917677 0.4677536 0.4677536 0.4914615 0.4914615 0.5162835 0.5162835 0.5242789 0.5242789 0.5376220 0.5376220 0.6847582 0.6847582 0.8303224 0.8303224 0.9084837 0.9084837 0.9297563 0.9297563 1.1002890 1.1002890 1.1588689 1.1588689 1.2323734 1.2323734 1.3230823 1.3230823 1.4787404 1.4787404 1.5107605 1.5107605 1.6049720 1.6049720 1.6354006 1.6354006 1.6526268 1.6526268 1.6727030 1.6727030 1.7242786 1.7242786 1.7460751 1.7460751 1.8600831 1.8600831 1.9117177 1.9117177 1.9729548 1.9729548 1.9836837 1.9836837 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2311.075 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.48086 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103809 -1.5103809 -1.5084205 -1.5084205 -1.5052919 -1.5052919 -1.5031315 -1.5031315 -1.5030032 -1.5030032 -1.5015639 -1.5015639 -1.5015043 -1.5015043 -1.4988958 -1.4988958 -1.4969477 -1.4969477 -0.2132046 -0.2132046 -0.1562110 -0.1562110 0.3181889 0.3181889 0.3916874 0.3916874 0.4677299 0.4677299 0.4914590 0.4914590 0.5162862 0.5162862 0.5242984 0.5242984 0.5376067 0.5376067 0.6847209 0.6847209 0.8303046 0.8303046 0.9085571 0.9085571 0.9296736 0.9296736 1.1004089 1.1004089 1.1588584 1.1588584 1.2322961 1.2322961 1.3230486 1.3230486 1.4789119 1.4789119 1.5108338 1.5108338 1.6051977 1.6051977 1.6352086 1.6352086 1.6525977 1.6525977 1.6726240 1.6726240 1.7242199 1.7242199 1.7458928 1.7458928 1.8600560 1.8600560 1.9117196 1.9117196 1.9730973 1.9730973 1.9835361 1.9835361 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48198 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103809 -1.5103809 -1.5084205 -1.5084205 -1.5052920 -1.5052920 -1.5031300 -1.5031300 -1.5030048 -1.5030048 -1.5015625 -1.5015625 -1.5015058 -1.5015058 -1.4988956 -1.4988956 -1.4969479 -1.4969479 -0.2131768 -0.2131768 -0.1562517 -0.1562517 0.3183020 0.3183020 0.3916113 0.3916113 0.4677076 0.4677076 0.4914567 0.4914567 0.5162888 0.5162888 0.5243168 0.5243168 0.5375922 0.5375922 0.6846857 0.6846857 0.8302878 0.8302878 0.9086268 0.9086268 0.9295952 0.9295952 1.1005222 1.1005222 1.1588485 1.1588485 1.2322230 1.2322230 1.3230168 1.3230168 1.4790739 1.4790739 1.5109030 1.5109030 1.6054134 1.6054134 1.6350241 1.6350241 1.6525702 1.6525702 1.6725502 1.6725502 1.7241646 1.7241646 1.7457206 1.7457206 1.8600305 1.8600305 1.9117214 1.9117214 1.9732356 1.9732356 1.9833931 1.9833931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48311 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103810 -1.5103810 -1.5084204 -1.5084204 -1.5052920 -1.5052920 -1.5031286 -1.5031286 -1.5030064 -1.5030064 -1.5015610 -1.5015610 -1.5015073 -1.5015073 -1.4988955 -1.4988955 -1.4969480 -1.4969480 -0.2131506 -0.2131506 -0.1562899 -0.1562899 0.3184085 0.3184085 0.3915395 0.3915395 0.4676866 0.4676866 0.4914544 0.4914544 0.5162912 0.5162912 0.5243341 0.5243341 0.5375786 0.5375786 0.6846526 0.6846526 0.8302720 0.8302720 0.9086928 0.9086928 0.9295209 0.9295209 1.1006288 1.1006288 1.1588391 1.1588391 1.2321542 1.2321542 1.3229869 1.3229869 1.4792266 1.4792266 1.5109681 1.5109681 1.6056186 1.6056186 1.6348476 1.6348476 1.6525443 1.6525443 1.6724813 1.6724813 1.7241126 1.7241126 1.7455585 1.7455585 1.8600066 1.8600066 1.9117231 1.9117231 1.9733691 1.9733691 1.9832550 1.9832550 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48423 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103810 -1.5103810 -1.5084204 -1.5084204 -1.5052921 -1.5052921 -1.5031272 -1.5031272 -1.5030079 -1.5030079 -1.5015596 -1.5015596 -1.5015088 -1.5015088 -1.4988953 -1.4988953 -1.4969481 -1.4969481 -0.2131260 -0.2131260 -0.1563257 -0.1563257 0.3185084 0.3185084 0.3914721 0.3914721 0.4676670 0.4676670 0.4914524 0.4914524 0.5162934 0.5162934 0.5243504 0.5243504 0.5375659 0.5375659 0.6846216 0.6846216 0.8302573 0.8302573 0.9087550 0.9087550 0.9294511 0.9294511 1.1007287 1.1007287 1.1588303 1.1588303 1.2320897 1.2320897 1.3229589 1.3229589 1.4793697 1.4793697 1.5110290 1.5110290 1.6058129 1.6058129 1.6346797 1.6346797 1.6525199 1.6525199 1.6724173 1.6724173 1.7240640 1.7240640 1.7454066 1.7454066 1.8599842 1.8599842 1.9117247 1.9117247 1.9734976 1.9734976 1.9831223 1.9831223 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 98 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= 0.50000 0.48536 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045320 -6.5045320 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103810 -1.5103810 -1.5084204 -1.5084204 -1.5052922 -1.5052922 -1.5031259 -1.5031259 -1.5030094 -1.5030094 -1.5015582 -1.5015582 -1.5015102 -1.5015102 -1.4988952 -1.4988952 -1.4969482 -1.4969482 -0.2131031 -0.2131031 -0.1563591 -0.1563591 0.3186016 0.3186016 0.3914092 0.3914092 0.4676487 0.4676487 0.4914505 0.4914505 0.5162955 0.5162955 0.5243656 0.5243656 0.5375540 0.5375540 0.6845928 0.6845928 0.8302435 0.8302435 0.9088133 0.9088133 0.9293856 0.9293856 1.1008220 1.1008220 1.1588220 1.1588220 1.2320294 1.2320294 1.3229329 1.3229329 1.4795033 1.4795033 1.5110858 1.5110858 1.6059959 1.6059959 1.6345208 1.6345208 1.6524972 1.6524972 1.6723581 1.6723581 1.7240187 1.7240187 1.7452649 1.7452649 1.8599633 1.8599633 1.9117261 1.9117261 1.9736205 1.9736205 1.9829954 1.9829954 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.48649 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045650 -6.5045650 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103811 -1.5103811 -1.5084204 -1.5084204 -1.5052922 -1.5052922 -1.5031246 -1.5031246 -1.5030107 -1.5030107 -1.5015568 -1.5015568 -1.5015116 -1.5015116 -1.4988951 -1.4988951 -1.4969482 -1.4969482 -0.2130819 -0.2130819 -0.1563900 -0.1563900 0.3186881 0.3186881 0.3913507 0.3913507 0.4676318 0.4676318 0.4914487 0.4914487 0.5162974 0.5162974 0.5243797 0.5243797 0.5375429 0.5375429 0.6845661 0.6845661 0.8302308 0.8302308 0.9088676 0.9088676 0.9293247 0.9293247 1.1009084 1.1009084 1.1588143 1.1588143 1.2319735 1.2319735 1.3229087 1.3229087 1.4796272 1.4796272 1.5111384 1.5111384 1.6061674 1.6061674 1.6343714 1.6343714 1.6524762 1.6524762 1.6723036 1.6723036 1.7239768 1.7239768 1.7451335 1.7451335 1.8599440 1.8599440 1.9117275 1.9117275 1.9737375 1.9737375 1.9828748 1.9828748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.48761 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103811 -1.5103811 -1.5084204 -1.5084204 -1.5052923 -1.5052923 -1.5031234 -1.5031234 -1.5030120 -1.5030120 -1.5015555 -1.5015555 -1.5015130 -1.5015130 -1.4988950 -1.4988950 -1.4969483 -1.4969483 -0.2130624 -0.2130624 -0.1564185 -0.1564185 0.3187678 0.3187678 0.3912968 0.3912968 0.4676163 0.4676163 0.4914470 0.4914470 0.5162992 0.5162992 0.5243927 0.5243927 0.5375327 0.5375327 0.6845415 0.6845415 0.8302191 0.8302191 0.9089179 0.9089179 0.9292683 0.9292683 1.1009881 1.1009881 1.1588072 1.1588072 1.2319220 1.2319220 1.3228865 1.3228865 1.4797415 1.4797415 1.5111869 1.5111869 1.6063268 1.6063268 1.6342320 1.6342320 1.6524567 1.6524567 1.6722537 1.6722537 1.7239382 1.7239382 1.7450125 1.7450125 1.8599263 1.8599263 1.9117287 1.9117287 1.9738479 1.9738479 1.9827609 1.9827609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.48874 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103811 -1.5103811 -1.5084203 -1.5084203 -1.5052923 -1.5052923 -1.5031223 -1.5031223 -1.5030132 -1.5030132 -1.5015542 -1.5015542 -1.5015144 -1.5015144 -1.4988949 -1.4988949 -1.4969484 -1.4969484 -0.2130445 -0.2130445 -0.1564445 -0.1564445 0.3188408 0.3188408 0.3912474 0.3912474 0.4676021 0.4676021 0.4914456 0.4914456 0.5163009 0.5163009 0.5244046 0.5244046 0.5375234 0.5375234 0.6845190 0.6845190 0.8302084 0.8302084 0.9089640 0.9089640 0.9292166 0.9292166 1.1010609 1.1010609 1.1588007 1.1588007 1.2318748 1.2318748 1.3228662 1.3228662 1.4798460 1.4798460 1.5112312 1.5112312 1.6064737 1.6064737 1.6341029 1.6341029 1.6524390 1.6524390 1.6722084 1.6722084 1.7239030 1.7239030 1.7449018 1.7449018 1.8599101 1.8599101 1.9117299 1.9117299 1.9739512 1.9739512 1.9826545 1.9826545 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.48986 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103811 -1.5103811 -1.5084203 -1.5084203 -1.5052923 -1.5052923 -1.5031213 -1.5031213 -1.5030143 -1.5030143 -1.5015529 -1.5015529 -1.5015157 -1.5015157 -1.4988948 -1.4988948 -1.4969485 -1.4969485 -0.2130283 -0.2130283 -0.1564681 -0.1564681 0.3189069 0.3189069 0.3912026 0.3912026 0.4675893 0.4675893 0.4914442 0.4914442 0.5163023 0.5163023 0.5244153 0.5244153 0.5375149 0.5375149 0.6844987 0.6844987 0.8301988 0.8301988 0.9090060 0.9090060 0.9291696 0.9291696 1.1011269 1.1011269 1.1587948 1.1587948 1.2318321 1.2318321 1.3228479 1.3228479 1.4799407 1.4799407 1.5112713 1.5112713 1.6066080 1.6066080 1.6339847 1.6339847 1.6524229 1.6524229 1.6721676 1.6721676 1.7238712 1.7238712 1.7448016 1.7448016 1.8598954 1.8598954 1.9117309 1.9117309 1.9740470 1.9740470 1.9825558 1.9825558 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49099 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052924 -1.5052924 -1.5031204 -1.5031204 -1.5030153 -1.5030153 -1.5015517 -1.5015517 -1.5015169 -1.5015169 -1.4988947 -1.4988947 -1.4969485 -1.4969485 -0.2130138 -0.2130138 -0.1564891 -0.1564891 0.3189661 0.3189661 0.3911624 0.3911624 0.4675778 0.4675778 0.4914430 0.4914430 0.5163037 0.5163037 0.5244250 0.5244250 0.5375074 0.5375074 0.6844806 0.6844806 0.8301901 0.8301901 0.9090437 0.9090437 0.9291274 0.9291274 1.1011859 1.1011859 1.1587895 1.1587895 1.2317938 1.2317938 1.3228314 1.3228314 1.4800255 1.4800255 1.5113071 1.5113071 1.6067291 1.6067291 1.6338778 1.6338778 1.6524084 1.6524084 1.6721313 1.6721313 1.7238427 1.7238427 1.7447118 1.7447118 1.8598822 1.8598822 1.9117319 1.9117319 1.9741346 1.9741346 1.9824657 1.9824657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49212 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052924 -1.5052924 -1.5031195 -1.5031195 -1.5030162 -1.5030162 -1.5015505 -1.5015505 -1.5015181 -1.5015181 -1.4988946 -1.4988946 -1.4969486 -1.4969486 -0.2130010 -0.2130010 -0.1565078 -0.1565078 0.3190184 0.3190184 0.3911268 0.3911268 0.4675677 0.4675677 0.4914419 0.4914419 0.5163048 0.5163048 0.5244335 0.5244335 0.5375007 0.5375007 0.6844645 0.6844645 0.8301825 0.8301825 0.9090771 0.9090771 0.9290900 0.9290900 1.1012381 1.1012381 1.1587848 1.1587848 1.2317600 1.2317600 1.3228169 1.3228169 1.4801005 1.4801005 1.5113388 1.5113388 1.6068368 1.6068368 1.6337824 1.6337824 1.6523957 1.6523957 1.6720994 1.6720994 1.7238175 1.7238175 1.7446325 1.7446325 1.8598707 1.8598707 1.9117327 1.9117327 1.9742136 1.9742136 1.9823845 1.9823845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49324 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052924 -1.5052924 -1.5031188 -1.5031188 -1.5030170 -1.5030170 -1.5015494 -1.5015494 -1.5015192 -1.5015192 -1.4988946 -1.4988946 -1.4969486 -1.4969486 -0.2129899 -0.2129899 -0.1565239 -0.1565239 0.3190638 0.3190638 0.3910960 0.3910960 0.4675589 0.4675589 0.4914410 0.4914410 0.5163058 0.5163058 0.5244409 0.5244409 0.5374948 0.5374948 0.6844506 0.6844506 0.8301759 0.8301759 0.9091062 0.9091062 0.9290575 0.9290575 1.1012834 1.1012834 1.1587807 1.1587807 1.2317307 1.2317307 1.3228043 1.3228043 1.4801656 1.4801656 1.5113663 1.5113663 1.6069308 1.6069308 1.6336991 1.6336991 1.6523846 1.6523846 1.6720718 1.6720718 1.7237957 1.7237957 1.7445637 1.7445637 1.8598606 1.8598606 1.9117334 1.9117334 1.9742833 1.9742833 1.9823128 1.9823128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49437 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052924 -1.5052924 -1.5031182 -1.5031182 -1.5030177 -1.5030177 -1.5015485 -1.5015485 -1.5015202 -1.5015202 -1.4988945 -1.4988945 -1.4969486 -1.4969486 -0.2129805 -0.2129805 -0.1565376 -0.1565376 0.3191023 0.3191023 0.3910699 0.3910699 0.4675515 0.4675515 0.4914402 0.4914402 0.5163067 0.5163067 0.5244472 0.5244472 0.5374899 0.5374899 0.6844389 0.6844389 0.8301703 0.8301703 0.9091308 0.9091308 0.9290299 0.9290299 1.1013218 1.1013218 1.1587772 1.1587772 1.2317058 1.2317058 1.3227937 1.3227937 1.4802206 1.4802206 1.5113896 1.5113896 1.6070108 1.6070108 1.6336280 1.6336280 1.6523752 1.6523752 1.6720485 1.6720485 1.7237773 1.7237773 1.7445054 1.7445054 1.8598521 1.8598521 1.9117340 1.9117340 1.9743433 1.9743433 1.9822511 1.9822511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49550 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052925 -1.5052925 -1.5031176 -1.5031176 -1.5030183 -1.5030183 -1.5015476 -1.5015476 -1.5015210 -1.5015210 -1.4988945 -1.4988945 -1.4969487 -1.4969487 -0.2129729 -0.2129729 -0.1565488 -0.1565488 0.3191338 0.3191338 0.3910484 0.3910484 0.4675454 0.4675454 0.4914396 0.4914396 0.5163074 0.5163074 0.5244523 0.5244523 0.5374859 0.5374859 0.6844293 0.6844293 0.8301657 0.8301657 0.9091511 0.9091511 0.9290073 0.9290073 1.1013532 1.1013532 1.1587743 1.1587743 1.2316854 1.2316854 1.3227850 1.3227850 1.4802658 1.4802658 1.5114086 1.5114086 1.6070766 1.6070766 1.6335694 1.6335694 1.6523675 1.6523675 1.6720296 1.6720296 1.7237622 1.7237622 1.7444577 1.7444577 1.8598452 1.8598452 1.9117345 1.9117345 1.9743931 1.9743931 1.9821999 1.9821999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49662 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052925 -1.5052925 -1.5031172 -1.5031172 -1.5030187 -1.5030187 -1.5015469 -1.5015469 -1.5015217 -1.5015217 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129669 -0.2129669 -0.1565575 -0.1565575 0.3191583 0.3191583 0.3910318 0.3910318 0.4675407 0.4675407 0.4914391 0.4914391 0.5163079 0.5163079 0.5244563 0.5244563 0.5374827 0.5374827 0.6844218 0.6844218 0.8301621 0.8301621 0.9091668 0.9091668 0.9289897 0.9289897 1.1013776 1.1013776 1.1587721 1.1587721 1.2316696 1.2316696 1.3227782 1.3227782 1.4803009 1.4803009 1.5114234 1.5114234 1.6071279 1.6071279 1.6335236 1.6335236 1.6523616 1.6523616 1.6720148 1.6720148 1.7237505 1.7237505 1.7444206 1.7444206 1.8598398 1.8598398 1.9117349 1.9117349 1.9744323 1.9744323 1.9821597 1.9821597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.49775 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052925 -1.5052925 -1.5031169 -1.5031169 -1.5030190 -1.5030190 -1.5015464 -1.5015464 -1.5015223 -1.5015223 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129626 -0.2129626 -0.1565637 -0.1565637 0.3191758 0.3191758 0.3910198 0.3910198 0.4675373 0.4675373 0.4914387 0.4914387 0.5163083 0.5163083 0.5244591 0.5244591 0.5374805 0.5374805 0.6844164 0.6844164 0.8301596 0.8301596 0.9091781 0.9091781 0.9289771 0.9289771 1.1013950 1.1013950 1.1587705 1.1587705 1.2316583 1.2316583 1.3227734 1.3227734 1.4803260 1.4803260 1.5114340 1.5114340 1.6071648 1.6071648 1.6334908 1.6334908 1.6523573 1.6523573 1.6720043 1.6720043 1.7237421 1.7237421 1.7443941 1.7443941 1.8598359 1.8598359 1.9117351 1.9117351 1.9744606 1.9744606 1.9821307 1.9821307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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= 0.50000 0.49887 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052925 -1.5052925 -1.5031167 -1.5031167 -1.5030192 -1.5030192 -1.5015461 -1.5015461 -1.5015226 -1.5015226 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129600 -0.2129600 -0.1565674 -0.1565674 0.3191863 0.3191863 0.3910127 0.3910127 0.4675353 0.4675353 0.4914385 0.4914385 0.5163086 0.5163086 0.5244609 0.5244609 0.5374792 0.5374792 0.6844132 0.6844132 0.8301581 0.8301581 0.9091849 0.9091849 0.9289695 0.9289695 1.1014055 1.1014055 1.1587696 1.1587696 1.2316515 1.2316515 1.3227705 1.3227705 1.4803410 1.4803410 1.5114403 1.5114403 1.6071869 1.6071869 1.6334710 1.6334710 1.6523547 1.6523547 1.6719980 1.6719980 1.7237371 1.7237371 1.7443782 1.7443782 1.8598336 1.8598336 1.9117353 1.9117353 1.9744776 1.9744776 1.9821132 1.9821132 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00000 S MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161267 -1.5161267 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052925 -1.5052925 -1.5031167 -1.5031167 -1.5030193 -1.5030193 -1.5015460 -1.5015460 -1.5015227 -1.5015227 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129592 -0.2129592 -0.1565687 -0.1565687 0.3191898 0.3191898 0.3910103 0.3910103 0.4675346 0.4675346 0.4914384 0.4914384 0.5163086 0.5163086 0.5244614 0.5244614 0.5374787 0.5374787 0.6844121 0.6844121 0.8301575 0.8301575 0.9091871 0.9091871 0.9289670 0.9289670 1.1014090 1.1014090 1.1587693 1.1587693 1.2316492 1.2316492 1.3227695 1.3227695 1.4803460 1.4803460 1.5114424 1.5114424 1.6071943 1.6071943 1.6334645 1.6334645 1.6523539 1.6523539 1.6719959 1.6719959 1.7237354 1.7237354 1.7443729 1.7443729 1.8598328 1.8598328 1.9117354 1.9117354 1.9744833 1.9744833 1.9821073 1.9821073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00055 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103812 -1.5103812 -1.5084203 -1.5084203 -1.5052925 -1.5052925 -1.5031167 -1.5031167 -1.5030193 -1.5030193 -1.5015460 -1.5015460 -1.5015227 -1.5015227 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129589 -0.2129589 -0.1565683 -0.1565683 0.3191901 0.3191901 0.3910103 0.3910103 0.4675347 0.4675347 0.4914380 0.4914380 0.5163073 0.5163073 0.5244634 0.5244634 0.5374786 0.5374786 0.6844122 0.6844122 0.8301575 0.8301575 0.9091841 0.9091841 0.9289621 0.9289621 1.1014098 1.1014098 1.1587747 1.1587747 1.2316495 1.2316495 1.3227722 1.3227722 1.4803447 1.4803447 1.5114379 1.5114379 1.6071789 1.6071789 1.6334649 1.6334649 1.6523650 1.6523650 1.6719977 1.6719977 1.7237289 1.7237289 1.7443810 1.7443810 1.8598375 1.8598375 1.9117375 1.9117375 1.9744844 1.9744844 1.9821076 1.9821076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.00110 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161266 -1.5161266 -1.5103811 -1.5103811 -1.5084203 -1.5084203 -1.5052925 -1.5052925 -1.5031167 -1.5031167 -1.5030192 -1.5030192 -1.5015460 -1.5015460 -1.5015228 -1.5015228 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129580 -0.2129580 -0.1565674 -0.1565674 0.3191908 0.3191908 0.3910103 0.3910103 0.4675351 0.4675351 0.4914365 0.4914365 0.5163035 0.5163035 0.5244692 0.5244692 0.5374784 0.5374784 0.6844123 0.6844123 0.8301575 0.8301575 0.9091748 0.9091748 0.9289476 0.9289476 1.1014122 1.1014122 1.1587910 1.1587910 1.2316506 1.2316506 1.3227802 1.3227802 1.4803406 1.4803406 1.5114240 1.5114240 1.6071330 1.6071330 1.6334663 1.6334663 1.6523983 1.6523983 1.6720033 1.6720033 1.7237094 1.7237094 1.7444051 1.7444051 1.8598515 1.8598515 1.9117438 1.9117438 1.9744877 1.9744877 1.9821083 1.9821083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00165 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161265 -1.5161265 -1.5103810 -1.5103810 -1.5084203 -1.5084203 -1.5052926 -1.5052926 -1.5031167 -1.5031167 -1.5030192 -1.5030192 -1.5015460 -1.5015460 -1.5015228 -1.5015228 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129566 -0.2129566 -0.1565657 -0.1565657 0.3191921 0.3191921 0.3910102 0.3910102 0.4675357 0.4675357 0.4914341 0.4914341 0.5162970 0.5162970 0.5244790 0.5244790 0.5374781 0.5374781 0.6844125 0.6844125 0.8301574 0.8301574 0.9091595 0.9091595 0.9289235 0.9289235 1.1014161 1.1014161 1.1588183 1.1588183 1.2316523 1.2316523 1.3227936 1.3227936 1.4803338 1.4803338 1.5114010 1.5114010 1.6070566 1.6070566 1.6334686 1.6334686 1.6524534 1.6524534 1.6720128 1.6720128 1.7236771 1.7236771 1.7444453 1.7444453 1.8598749 1.8598749 1.9117544 1.9117544 1.9744932 1.9744932 1.9821096 1.9821096 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.00220 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619208 -5.7619208 -3.3037033 -3.3037033 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161263 -1.5161263 -1.5103808 -1.5103808 -1.5084204 -1.5084204 -1.5052926 -1.5052926 -1.5031166 -1.5031166 -1.5030192 -1.5030192 -1.5015461 -1.5015461 -1.5015229 -1.5015229 -1.4988944 -1.4988944 -1.4969487 -1.4969487 -0.2129545 -0.2129545 -0.1565634 -0.1565634 0.3191938 0.3191938 0.3910101 0.3910101 0.4675365 0.4675365 0.4914307 0.4914307 0.5162881 0.5162881 0.5244926 0.5244926 0.5374777 0.5374777 0.6844129 0.6844129 0.8301573 0.8301573 0.9091380 0.9091380 0.9288896 0.9288896 1.1014217 1.1014217 1.1588563 1.1588563 1.2316547 1.2316547 1.3228124 1.3228124 1.4803243 1.4803243 1.5113689 1.5113689 1.6069501 1.6069501 1.6334718 1.6334718 1.6525297 1.6525297 1.6720263 1.6720263 1.7236319 1.7236319 1.7445015 1.7445015 1.8599077 1.8599077 1.9117693 1.9117693 1.9745008 1.9745008 1.9821114 1.9821114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00275 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037034 -3.3037034 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161261 -1.5161261 -1.5103806 -1.5103806 -1.5084205 -1.5084205 -1.5052927 -1.5052927 -1.5031166 -1.5031166 -1.5030191 -1.5030191 -1.5015461 -1.5015461 -1.5015229 -1.5015229 -1.4988943 -1.4988943 -1.4969487 -1.4969487 -0.2129519 -0.2129519 -0.1565605 -0.1565605 0.3191960 0.3191960 0.3910100 0.3910100 0.4675376 0.4675376 0.4914263 0.4914263 0.5162766 0.5162766 0.5245101 0.5245101 0.5374771 0.5374771 0.6844133 0.6844133 0.8301572 0.8301572 0.9091103 0.9091103 0.9288461 0.9288461 1.1014288 1.1014288 1.1589053 1.1589053 1.2316578 1.2316578 1.3228365 1.3228365 1.4803120 1.4803120 1.5113275 1.5113275 1.6068139 1.6068139 1.6334760 1.6334760 1.6526267 1.6526267 1.6720442 1.6720442 1.7235742 1.7235742 1.7445733 1.7445733 1.8599498 1.8599498 1.9117884 1.9117884 1.9745107 1.9745107 1.9821137 1.9821137 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00330 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037034 -3.3037034 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161259 -1.5161259 -1.5103803 -1.5103803 -1.5084206 -1.5084206 -1.5052928 -1.5052928 -1.5031166 -1.5031166 -1.5030190 -1.5030190 -1.5015462 -1.5015462 -1.5015230 -1.5015230 -1.4988943 -1.4988943 -1.4969487 -1.4969487 -0.2129487 -0.2129487 -0.1565569 -0.1565569 0.3191987 0.3191987 0.3910099 0.3910099 0.4675389 0.4675389 0.4914210 0.4914210 0.5162626 0.5162626 0.5245314 0.5245314 0.5374764 0.5374764 0.6844138 0.6844138 0.8301570 0.8301570 0.9090766 0.9090766 0.9287930 0.9287930 1.1014375 1.1014375 1.1589651 1.1589651 1.2316616 1.2316616 1.3228659 1.3228659 1.4802970 1.4802970 1.5112770 1.5112770 1.6066486 1.6066486 1.6334809 1.6334809 1.6527433 1.6527433 1.6720668 1.6720668 1.7235041 1.7235041 1.7446607 1.7446607 1.8600012 1.8600012 1.9118116 1.9118116 1.9745227 1.9745227 1.9821165 1.9821165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00385 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140745 -6.5140745 -6.5120024 -6.5120024 -6.5116671 -6.5116671 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037034 -3.3037034 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161256 -1.5161256 -1.5103799 -1.5103799 -1.5084207 -1.5084207 -1.5052929 -1.5052929 -1.5031165 -1.5031165 -1.5030189 -1.5030189 -1.5015463 -1.5015463 -1.5015231 -1.5015231 -1.4988943 -1.4988943 -1.4969487 -1.4969487 -0.2129450 -0.2129450 -0.1565526 -0.1565526 0.3192019 0.3192019 0.3910097 0.3910097 0.4675404 0.4675404 0.4914147 0.4914147 0.5162462 0.5162462 0.5245565 0.5245565 0.5374755 0.5374755 0.6844143 0.6844143 0.8301569 0.8301569 0.9090366 0.9090366 0.9287303 0.9287303 1.1014478 1.1014478 1.1590357 1.1590357 1.2316661 1.2316661 1.3229007 1.3229007 1.4802793 1.4802793 1.5112174 1.5112174 1.6064549 1.6064549 1.6334868 1.6334868 1.6528785 1.6528785 1.6720947 1.6720947 1.7234219 1.7234219 1.7447633 1.7447633 1.8600619 1.8600619 1.9118391 1.9118391 1.9745369 1.9745369 1.9821199 1.9821199 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00441 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037035 -3.3037035 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161253 -1.5161253 -1.5103795 -1.5103795 -1.5084208 -1.5084208 -1.5052930 -1.5052930 -1.5031165 -1.5031165 -1.5030188 -1.5030188 -1.5015464 -1.5015464 -1.5015232 -1.5015232 -1.4988942 -1.4988942 -1.4969487 -1.4969487 -0.2129406 -0.2129406 -0.1565477 -0.1565477 0.3192056 0.3192056 0.3910095 0.3910095 0.4675422 0.4675422 0.4914074 0.4914074 0.5162274 0.5162274 0.5245853 0.5245853 0.5374745 0.5374745 0.6844150 0.6844150 0.8301566 0.8301566 0.9089906 0.9089906 0.9286579 0.9286579 1.1014597 1.1014597 1.1591172 1.1591172 1.2316712 1.2316712 1.3229408 1.3229408 1.4802589 1.4802589 1.5111486 1.5111486 1.6062334 1.6062334 1.6334935 1.6334935 1.6530308 1.6530308 1.6721284 1.6721284 1.7233280 1.7233280 1.7448809 1.7448809 1.8601319 1.8601319 1.9118708 1.9118708 1.9745534 1.9745534 1.9821237 1.9821237 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00496 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037036 -3.3037036 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161249 -1.5161249 -1.5103790 -1.5103790 -1.5084209 -1.5084209 -1.5052932 -1.5052932 -1.5031164 -1.5031164 -1.5030187 -1.5030187 -1.5015465 -1.5015465 -1.5015234 -1.5015234 -1.4988942 -1.4988942 -1.4969487 -1.4969487 -0.2129357 -0.2129357 -0.1565422 -0.1565422 0.3192098 0.3192098 0.3910093 0.3910093 0.4675442 0.4675442 0.4913992 0.4913992 0.5162063 0.5162063 0.5246177 0.5246177 0.5374734 0.5374734 0.6844158 0.6844158 0.8301564 0.8301564 0.9089385 0.9089385 0.9285760 0.9285760 1.1014731 1.1014731 1.1592094 1.1592094 1.2316771 1.2316771 1.3229863 1.3229863 1.4802357 1.4802357 1.5110708 1.5110708 1.6059850 1.6059850 1.6335010 1.6335010 1.6531990 1.6531990 1.6721686 1.6721686 1.7232226 1.7232226 1.7450131 1.7450131 1.8602112 1.8602112 1.9119066 1.9119066 1.9745720 1.9745720 1.9821281 1.9821281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00551 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037036 -3.3037036 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161245 -1.5161245 -1.5103785 -1.5103785 -1.5084211 -1.5084211 -1.5052933 -1.5052933 -1.5031164 -1.5031164 -1.5030185 -1.5030185 -1.5015467 -1.5015467 -1.5015235 -1.5015235 -1.4988942 -1.4988942 -1.4969487 -1.4969487 -0.2129302 -0.2129302 -0.1565360 -0.1565360 0.3192145 0.3192145 0.3910091 0.3910091 0.4675465 0.4675465 0.4913900 0.4913900 0.5161829 0.5161829 0.5246538 0.5246538 0.5374722 0.5374722 0.6844166 0.6844166 0.8301561 0.8301561 0.9088802 0.9088802 0.9284845 0.9284845 1.1014881 1.1014881 1.1593124 1.1593124 1.2316836 1.2316836 1.3230371 1.3230371 1.4802097 1.4802097 1.5109839 1.5109839 1.6057107 1.6057107 1.6335092 1.6335092 1.6533813 1.6533813 1.6722160 1.6722160 1.7231060 1.7231060 1.7451596 1.7451596 1.8602997 1.8602997 1.9119466 1.9119466 1.9745928 1.9745928 1.9821330 1.9821330 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00606 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037037 -3.3037037 -3.2772267 -3.2772267 -3.2565197 -3.2565197 -1.5161241 -1.5161241 -1.5103779 -1.5103779 -1.5084213 -1.5084213 -1.5052935 -1.5052935 -1.5031163 -1.5031163 -1.5030184 -1.5030184 -1.5015468 -1.5015468 -1.5015237 -1.5015237 -1.4988941 -1.4988941 -1.4969487 -1.4969487 -0.2129241 -0.2129241 -0.1565291 -0.1565291 0.3192197 0.3192197 0.3910088 0.3910088 0.4675490 0.4675490 0.4913799 0.4913799 0.5161573 0.5161573 0.5246934 0.5246934 0.5374708 0.5374708 0.6844176 0.6844176 0.8301558 0.8301558 0.9088159 0.9088159 0.9283835 0.9283835 1.1015046 1.1015046 1.1594261 1.1594261 1.2316908 1.2316908 1.3230932 1.3230932 1.4801810 1.4801810 1.5108881 1.5108881 1.6054113 1.6054113 1.6335182 1.6335182 1.6535760 1.6535760 1.6722715 1.6722715 1.7229788 1.7229788 1.7453201 1.7453201 1.8603975 1.8603975 1.9119907 1.9119907 1.9746158 1.9746158 1.9821383 1.9821383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00661 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140868 -6.5140868 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037038 -3.3037038 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161236 -1.5161236 -1.5103773 -1.5103773 -1.5084214 -1.5084214 -1.5052937 -1.5052937 -1.5031162 -1.5031162 -1.5030182 -1.5030182 -1.5015470 -1.5015470 -1.5015239 -1.5015239 -1.4988940 -1.4988940 -1.4969486 -1.4969486 -0.2129174 -0.2129174 -0.1565216 -0.1565216 0.3192254 0.3192254 0.3910085 0.3910085 0.4675517 0.4675517 0.4913688 0.4913688 0.5161295 0.5161295 0.5247364 0.5247364 0.5374693 0.5374693 0.6844186 0.6844186 0.8301555 0.8301555 0.9087455 0.9087455 0.9282730 0.9282730 1.1015227 1.1015227 1.1595506 1.1595506 1.2316988 1.2316988 1.3231547 1.3231547 1.4801496 1.4801496 1.5107832 1.5107832 1.6050877 1.6050877 1.6335279 1.6335279 1.6537813 1.6537813 1.6723360 1.6723360 1.7228413 1.7228413 1.7454941 1.7454941 1.8605044 1.8605044 1.9120389 1.9120389 1.9746411 1.9746411 1.9821442 1.9821442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00716 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037039 -3.3037039 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161231 -1.5161231 -1.5103766 -1.5103766 -1.5084216 -1.5084216 -1.5052939 -1.5052939 -1.5031161 -1.5031161 -1.5030180 -1.5030180 -1.5015472 -1.5015472 -1.5015241 -1.5015241 -1.4988940 -1.4988940 -1.4969486 -1.4969486 -0.2129102 -0.2129102 -0.1565134 -0.1565134 0.3192315 0.3192315 0.3910082 0.3910082 0.4675547 0.4675547 0.4913567 0.4913567 0.5160997 0.5160997 0.5247829 0.5247829 0.5374676 0.5374676 0.6844197 0.6844197 0.8301551 0.8301551 0.9086690 0.9086690 0.9281530 0.9281530 1.1015424 1.1015424 1.1596857 1.1596857 1.2317074 1.2317074 1.3232214 1.3232214 1.4801154 1.4801154 1.5106694 1.5106694 1.6047411 1.6047411 1.6335383 1.6335383 1.6539950 1.6539950 1.6724106 1.6724106 1.7226938 1.7226938 1.7456813 1.7456813 1.8606205 1.8606205 1.9120911 1.9120911 1.9746685 1.9746685 1.9821506 1.9821506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00771 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037040 -3.3037040 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161225 -1.5161225 -1.5103759 -1.5103759 -1.5084219 -1.5084219 -1.5052941 -1.5052941 -1.5031161 -1.5031161 -1.5030178 -1.5030178 -1.5015474 -1.5015474 -1.5015243 -1.5015243 -1.4988939 -1.4988939 -1.4969486 -1.4969486 -0.2129024 -0.2129024 -0.1565046 -0.1565046 0.3192382 0.3192382 0.3910079 0.3910079 0.4675579 0.4675579 0.4913437 0.4913437 0.5160679 0.5160679 0.5248326 0.5248326 0.5374659 0.5374659 0.6844209 0.6844209 0.8301547 0.8301547 0.9085864 0.9085864 0.9280236 0.9280236 1.1015635 1.1015635 1.1598314 1.1598314 1.2317167 1.2317167 1.3232935 1.3232935 1.4800783 1.4800783 1.5105468 1.5105468 1.6043725 1.6043725 1.6335493 1.6335493 1.6542152 1.6542152 1.6724963 1.6724963 1.7225369 1.7225369 1.7458813 1.7458813 1.8607458 1.8607458 1.9121474 1.9121474 1.9746982 1.9746982 1.9821576 1.9821576 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00826 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037041 -3.3037041 -3.2772267 -3.2772267 -3.2565196 -3.2565196 -1.5161219 -1.5161219 -1.5103751 -1.5103751 -1.5084221 -1.5084221 -1.5052943 -1.5052943 -1.5031160 -1.5031160 -1.5030176 -1.5030176 -1.5015476 -1.5015476 -1.5015246 -1.5015246 -1.4988938 -1.4988938 -1.4969486 -1.4969486 -0.2128940 -0.2128940 -0.1564951 -0.1564951 0.3192454 0.3192454 0.3910075 0.3910075 0.4675613 0.4675613 0.4913297 0.4913297 0.5160341 0.5160341 0.5248856 0.5248856 0.5374640 0.5374640 0.6844222 0.6844222 0.8301542 0.8301542 0.9084978 0.9084978 0.9278848 0.9278848 1.1015862 1.1015862 1.1599878 1.1599878 1.2317267 1.2317267 1.3233708 1.3233708 1.4800386 1.4800386 1.5104153 1.5104153 1.6039829 1.6039829 1.6335608 1.6335608 1.6544396 1.6544396 1.6725944 1.6725944 1.7223708 1.7223708 1.7460937 1.7460937 1.8608801 1.8608801 1.9122077 1.9122077 1.9747301 1.9747301 1.9821650 1.9821650 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00881 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037042 -3.3037042 -3.2772266 -3.2772266 -3.2565196 -3.2565196 -1.5161212 -1.5161212 -1.5103742 -1.5103742 -1.5084224 -1.5084224 -1.5052946 -1.5052946 -1.5031159 -1.5031159 -1.5030174 -1.5030174 -1.5015478 -1.5015478 -1.5015248 -1.5015248 -1.4988938 -1.4988938 -1.4969486 -1.4969486 -0.2128850 -0.2128850 -0.1564850 -0.1564850 0.3192530 0.3192530 0.3910071 0.3910071 0.4675650 0.4675650 0.4913148 0.4913148 0.5159985 0.5159985 0.5249418 0.5249418 0.5374619 0.5374619 0.6844236 0.6844236 0.8301537 0.8301537 0.9084032 0.9084032 0.9277366 0.9277366 1.1016104 1.1016104 1.1601547 1.1601547 1.2317373 1.2317373 1.3234534 1.3234534 1.4799960 1.4799960 1.5102750 1.5102750 1.6035732 1.6035732 1.6335728 1.6335728 1.6546659 1.6546659 1.6727062 1.6727062 1.7221961 1.7221961 1.7463181 1.7463181 1.8610235 1.8610235 1.9122720 1.9122720 1.9747642 1.9747642 1.9821729 1.9821729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00936 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140746 -6.5140746 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045649 -6.5045649 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037043 -3.3037043 -3.2772266 -3.2772266 -3.2565196 -3.2565196 -1.5161205 -1.5161205 -1.5103733 -1.5103733 -1.5084226 -1.5084226 -1.5052949 -1.5052949 -1.5031158 -1.5031158 -1.5030172 -1.5030172 -1.5015480 -1.5015480 -1.5015251 -1.5015251 -1.4988937 -1.4988937 -1.4969486 -1.4969486 -0.2128754 -0.2128754 -0.1564742 -0.1564742 0.3192612 0.3192612 0.3910067 0.3910067 0.4675689 0.4675689 0.4912989 0.4912989 0.5159612 0.5159612 0.5250010 0.5250010 0.5374598 0.5374598 0.6844251 0.6844251 0.8301532 0.8301532 0.9083026 0.9083026 0.9275792 0.9275792 1.1016362 1.1016362 1.1603321 1.1603321 1.2317487 1.2317487 1.3235413 1.3235413 1.4799506 1.4799506 1.5101260 1.5101260 1.6031446 1.6031446 1.6335853 1.6335853 1.6548919 1.6548919 1.6728329 1.6728329 1.7220131 1.7220131 1.7465541 1.7465541 1.8611759 1.8611759 1.9123402 1.9123402 1.9748006 1.9748006 1.9821814 1.9821814 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00991 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140747 -6.5140747 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045648 -6.5045648 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037044 -3.3037044 -3.2772266 -3.2772266 -3.2565196 -3.2565196 -1.5161198 -1.5161198 -1.5103724 -1.5103724 -1.5084229 -1.5084229 -1.5052952 -1.5052952 -1.5031156 -1.5031156 -1.5030169 -1.5030169 -1.5015483 -1.5015483 -1.5015254 -1.5015254 -1.4988936 -1.4988936 -1.4969486 -1.4969486 -0.2128653 -0.2128653 -0.1564628 -0.1564628 0.3192698 0.3192698 0.3910063 0.3910063 0.4675730 0.4675730 0.4912821 0.4912821 0.5159222 0.5159222 0.5250632 0.5250632 0.5374575 0.5374575 0.6844266 0.6844266 0.8301526 0.8301526 0.9081959 0.9081959 0.9274125 0.9274125 1.1016634 1.1016634 1.1605199 1.1605199 1.2317608 1.2317608 1.3236345 1.3236345 1.4799024 1.4799024 1.5099683 1.5099683 1.6026981 1.6026981 1.6335982 1.6335982 1.6551153 1.6551153 1.6729760 1.6729760 1.7218223 1.7218223 1.7468014 1.7468014 1.8613372 1.8613372 1.9124123 1.9124123 1.9748392 1.9748392 1.9821904 1.9821904 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01046 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140747 -6.5140747 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045648 -6.5045648 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037046 -3.3037046 -3.2772266 -3.2772266 -3.2565196 -3.2565196 -1.5161190 -1.5161190 -1.5103714 -1.5103714 -1.5084232 -1.5084232 -1.5052955 -1.5052955 -1.5031155 -1.5031155 -1.5030166 -1.5030166 -1.5015486 -1.5015486 -1.5015257 -1.5015257 -1.4988935 -1.4988935 -1.4969485 -1.4969485 -0.2128545 -0.2128545 -0.1564507 -0.1564507 0.3192789 0.3192789 0.3910058 0.3910058 0.4675774 0.4675774 0.4912643 0.4912643 0.5158816 0.5158816 0.5251283 0.5251283 0.5374550 0.5374550 0.6844283 0.6844283 0.8301520 0.8301520 0.9080833 0.9080833 0.9272366 0.9272366 1.1016921 1.1016921 1.1607182 1.1607182 1.2317735 1.2317735 1.3237329 1.3237329 1.4798513 1.4798513 1.5098021 1.5098021 1.6022346 1.6022346 1.6336115 1.6336115 1.6553338 1.6553338 1.6731367 1.6731367 1.7216240 1.7216240 1.7470595 1.7470595 1.8615075 1.8615075 1.9124883 1.9124883 1.9748800 1.9748800 1.9821998 1.9821998 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.01101 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140869 -6.5140869 -6.5140747 -6.5140747 -6.5120023 -6.5120023 -6.5116670 -6.5116670 -6.5045648 -6.5045648 -6.5045321 -6.5045321 -5.7619207 -5.7619207 -3.3037047 -3.3037047 -3.2772266 -3.2772266 -3.2565196 -3.2565196 -1.5161182 -1.5161182 -1.5103703 -1.5103703 -1.5084235 -1.5084235 -1.5052958 -1.5052958 -1.5031154 -1.5031154 -1.5030164 -1.5030164 -1.5015488 -1.5015488 -1.5015260 -1.5015260 -1.4988934 -1.4988934 -1.4969485 -1.4969485 -0.2128432 -0.2128432 -0.1564379 -0.1564379 0.3192885 0.3192885 0.3910053 0.3910053 0.4675820 0.4675820 0.4912456 0.4912456 0.5158394 0.5158394 0.5251962 0.5251962 0.5374524 0.5374524 0.6844300 0.6844300 0.8301513 0.8301513 0.9079648 0.9079648 0.9270515 0.9270515 1.1017223 1.1017223 1.1609268 1.1609268 1.2317870 1.2317870 1.3238365 1.3238365 1.4797974 1.4797974 1.5096273 1.5096273 1.6017551 1.6017551 1.6336250 1.6336250 1.6555451 1.6555451 1.6733164 1.6733164 1.7214187 1.7214187 1.7473282 1.7473282 1.8616866 1.8616866 1.9125680 1.9125680 1.9749231 1.9749231 1.9822098 1.9822098 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01156 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140807 -6.5140807 -6.5140739 -6.5140739 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045639 -6.5045639 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037045 -3.3037045 -3.2772265 -3.2772265 -3.2565195 -3.2565195 -1.5161124 -1.5161124 -1.5102840 -1.5102840 -1.5083888 -1.5083888 -1.5052796 -1.5052796 -1.5031127 -1.5031127 -1.5030117 -1.5030117 -1.5015490 -1.5015490 -1.5014775 -1.5014775 -1.4988863 -1.4988863 -1.4969467 -1.4969467 -0.2128313 -0.2128313 -0.1564245 -0.1564245 0.3192990 0.3192990 0.3910050 0.3910050 0.4675871 0.4675871 0.4912275 0.4912275 0.5158004 0.5158004 0.5252679 0.5252679 0.5374543 0.5374543 0.6844324 0.6844324 0.8301512 0.8301512 0.9078406 0.9078406 0.9268575 0.9268575 1.1017549 1.1017549 1.1611517 1.1611517 1.2318035 1.2318035 1.3239620 1.3239620 1.4797480 1.4797480 1.5094459 1.5094459 1.6013498 1.6013498 1.6336388 1.6336388 1.6557886 1.6557886 1.6735341 1.6735341 1.7212093 1.7212093 1.7476211 1.7476211 1.8618882 1.8618882 1.9126552 1.9126552 1.9749758 1.9749758 1.9822444 1.9822444 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01211 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140808 -6.5140808 -6.5140739 -6.5140739 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045639 -6.5045639 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037046 -3.3037046 -3.2772265 -3.2772265 -3.2565195 -3.2565195 -1.5161115 -1.5161115 -1.5102830 -1.5102830 -1.5083893 -1.5083893 -1.5052800 -1.5052800 -1.5031126 -1.5031126 -1.5030114 -1.5030114 -1.5015493 -1.5015493 -1.5014780 -1.5014780 -1.4988862 -1.4988862 -1.4969467 -1.4969467 -0.2128189 -0.2128189 -0.1564104 -0.1564104 0.3193096 0.3193096 0.3910044 0.3910044 0.4675922 0.4675922 0.4912070 0.4912070 0.5157554 0.5157554 0.5253412 0.5253412 0.5374514 0.5374514 0.6844343 0.6844343 0.8301505 0.8301505 0.9077101 0.9077101 0.9266543 0.9266543 1.1017880 1.1017880 1.1613808 1.1613808 1.2318183 1.2318183 1.3240761 1.3240761 1.4796884 1.4796884 1.5092542 1.5092542 1.6008397 1.6008397 1.6336527 1.6336527 1.6559817 1.6559817 1.6737541 1.6737541 1.7209909 1.7209909 1.7479098 1.7479098 1.8620853 1.8620853 1.9127424 1.9127424 1.9750234 1.9750234 1.9822553 1.9822553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.01267 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140808 -6.5140808 -6.5140740 -6.5140740 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037048 -3.3037048 -3.2772265 -3.2772265 -3.2565195 -3.2565195 -1.5161106 -1.5161106 -1.5102819 -1.5102819 -1.5083898 -1.5083898 -1.5052804 -1.5052804 -1.5031124 -1.5031124 -1.5030111 -1.5030111 -1.5015496 -1.5015496 -1.5014786 -1.5014786 -1.4988861 -1.4988861 -1.4969466 -1.4969466 -0.2128058 -0.2128058 -0.1563957 -0.1563957 0.3193207 0.3193207 0.3910038 0.3910038 0.4675976 0.4675976 0.4911854 0.4911854 0.5157092 0.5157092 0.5254172 0.5254172 0.5374484 0.5374484 0.6844363 0.6844363 0.8301497 0.8301497 0.9075738 0.9075738 0.9264421 0.9264421 1.1018225 1.1018225 1.1616202 1.1616202 1.2318338 1.2318338 1.3241953 1.3241953 1.4796260 1.4796260 1.5090542 1.5090542 1.6003163 1.6003163 1.6336666 1.6336666 1.6561615 1.6561615 1.6739969 1.6739969 1.7207665 1.7207665 1.7482081 1.7482081 1.8622912 1.8622912 1.9128333 1.9128333 1.9750733 1.9750733 1.9822667 1.9822667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.01322 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140808 -6.5140808 -6.5140740 -6.5140740 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037049 -3.3037049 -3.2772264 -3.2772264 -3.2565195 -3.2565195 -1.5161096 -1.5161096 -1.5102807 -1.5102807 -1.5083903 -1.5083903 -1.5052809 -1.5052809 -1.5031123 -1.5031123 -1.5030107 -1.5030107 -1.5015500 -1.5015500 -1.5014791 -1.5014791 -1.4988859 -1.4988859 -1.4969466 -1.4969466 -0.2127922 -0.2127922 -0.1563804 -0.1563804 0.3193323 0.3193323 0.3910032 0.3910032 0.4676031 0.4676031 0.4911630 0.4911630 0.5156617 0.5156617 0.5254956 0.5254956 0.5374453 0.5374453 0.6844384 0.6844384 0.8301488 0.8301488 0.9074316 0.9074316 0.9262210 0.9262210 1.1018585 1.1018585 1.1618697 1.1618697 1.2318501 1.2318501 1.3243196 1.3243196 1.4795606 1.4795606 1.5088460 1.5088460 1.5997804 1.5997804 1.6336804 1.6336804 1.6563260 1.6563260 1.6742634 1.6742634 1.7205364 1.7205364 1.7485157 1.7485157 1.8625058 1.8625058 1.9129278 1.9129278 1.9751255 1.9751255 1.9822786 1.9822786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2386.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.01377 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140808 -6.5140808 -6.5140740 -6.5140740 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037051 -3.3037051 -3.2772264 -3.2772264 -3.2565195 -3.2565195 -1.5161085 -1.5161085 -1.5102795 -1.5102795 -1.5083908 -1.5083908 -1.5052813 -1.5052813 -1.5031121 -1.5031121 -1.5030104 -1.5030104 -1.5015503 -1.5015503 -1.5014797 -1.5014797 -1.4988858 -1.4988858 -1.4969466 -1.4969466 -0.2127780 -0.2127780 -0.1563644 -0.1563644 0.3193444 0.3193444 0.3910026 0.3910026 0.4676089 0.4676089 0.4911396 0.4911396 0.5156131 0.5156131 0.5255764 0.5255764 0.5374421 0.5374421 0.6844406 0.6844406 0.8301479 0.8301479 0.9072836 0.9072836 0.9259909 0.9259909 1.1018959 1.1018959 1.1621292 1.1621292 1.2318670 1.2318670 1.3244492 1.3244492 1.4794923 1.4794923 1.5086296 1.5086296 1.5992329 1.5992329 1.6336942 1.6336942 1.6564738 1.6564738 1.6745545 1.6745545 1.7203009 1.7203009 1.7488323 1.7488323 1.8627289 1.8627289 1.9130259 1.9130259 1.9751800 1.9751800 1.9822911 1.9822911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2386.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.01432 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140809 -6.5140809 -6.5140740 -6.5140740 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037053 -3.3037053 -3.2772264 -3.2772264 -3.2565195 -3.2565195 -1.5161075 -1.5161075 -1.5102783 -1.5102783 -1.5083913 -1.5083913 -1.5052818 -1.5052818 -1.5031120 -1.5031120 -1.5030101 -1.5030101 -1.5015507 -1.5015507 -1.5014803 -1.5014803 -1.4988857 -1.4988857 -1.4969466 -1.4969466 -0.2127632 -0.2127632 -0.1563477 -0.1563477 0.3193570 0.3193570 0.3910019 0.3910019 0.4676150 0.4676150 0.4911154 0.4911154 0.5155635 0.5155635 0.5256595 0.5256595 0.5374387 0.5374387 0.6844428 0.6844428 0.8301469 0.8301469 0.9071297 0.9071297 0.9257521 0.9257521 1.1019347 1.1019347 1.1623987 1.1623987 1.2318846 1.2318846 1.3245838 1.3245838 1.4794211 1.4794211 1.5084051 1.5084051 1.5986745 1.5986745 1.6337078 1.6337078 1.6566035 1.6566035 1.6748708 1.6748708 1.7200604 1.7200604 1.7491577 1.7491577 1.8629607 1.8629607 1.9131275 1.9131275 1.9752368 1.9752368 1.9823040 1.9823040 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01487 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140809 -6.5140809 -6.5140741 -6.5140741 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037055 -3.3037055 -3.2772264 -3.2772264 -3.2565194 -3.2565194 -1.5161063 -1.5161063 -1.5102770 -1.5102770 -1.5083919 -1.5083919 -1.5052823 -1.5052823 -1.5031118 -1.5031118 -1.5030097 -1.5030097 -1.5015511 -1.5015511 -1.5014808 -1.5014808 -1.4988856 -1.4988856 -1.4969466 -1.4969466 -0.2127479 -0.2127479 -0.1563304 -0.1563304 0.3193700 0.3193700 0.3910012 0.3910012 0.4676212 0.4676212 0.4910902 0.4910902 0.5155129 0.5155129 0.5257449 0.5257449 0.5374351 0.5374351 0.6844452 0.6844452 0.8301459 0.8301459 0.9069700 0.9069700 0.9255045 0.9255045 1.1019749 1.1019749 1.1626781 1.1626781 1.2319029 1.2319029 1.3247236 1.3247236 1.4793469 1.4793469 1.5081726 1.5081726 1.5981060 1.5981060 1.6337212 1.6337212 1.6567140 1.6567140 1.6752129 1.6752129 1.7198150 1.7198150 1.7494915 1.7494915 1.8632008 1.8632008 1.9132325 1.9132325 1.9752959 1.9752959 1.9823175 1.9823175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01542 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140809 -6.5140809 -6.5140741 -6.5140741 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037057 -3.3037057 -3.2772264 -3.2772264 -3.2565194 -3.2565194 -1.5161052 -1.5161052 -1.5102756 -1.5102756 -1.5083924 -1.5083924 -1.5052828 -1.5052828 -1.5031116 -1.5031116 -1.5030093 -1.5030093 -1.5015515 -1.5015515 -1.5014814 -1.5014814 -1.4988854 -1.4988854 -1.4969465 -1.4969465 -0.2127319 -0.2127319 -0.1563124 -0.1563124 0.3193836 0.3193836 0.3910005 0.3910005 0.4676277 0.4676277 0.4910640 0.4910640 0.5154614 0.5154614 0.5258324 0.5258324 0.5374315 0.5374315 0.6844477 0.6844477 0.8301448 0.8301448 0.9068046 0.9068046 0.9252483 0.9252483 1.1020165 1.1020165 1.1629674 1.1629674 1.2319219 1.2319219 1.3248686 1.3248686 1.4792698 1.4792698 1.5079322 1.5079322 1.5975280 1.5975280 1.6337342 1.6337342 1.6568044 1.6568044 1.6755809 1.6755809 1.7195652 1.7195652 1.7498337 1.7498337 1.8634495 1.8634495 1.9133409 1.9133409 1.9753574 1.9753574 1.9823314 1.9823314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01597 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140809 -6.5140809 -6.5140741 -6.5140741 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619206 -5.7619206 -3.3037059 -3.3037059 -3.2772264 -3.2772264 -3.2565194 -3.2565194 -1.5161040 -1.5161040 -1.5102742 -1.5102742 -1.5083930 -1.5083930 -1.5052833 -1.5052833 -1.5031115 -1.5031115 -1.5030089 -1.5030089 -1.5015519 -1.5015519 -1.5014821 -1.5014821 -1.4988853 -1.4988853 -1.4969465 -1.4969465 -0.2127154 -0.2127154 -0.1562938 -0.1562938 0.3193976 0.3193976 0.3909997 0.3909997 0.4676345 0.4676345 0.4910370 0.4910370 0.5154091 0.5154091 0.5259221 0.5259221 0.5374276 0.5374276 0.6844502 0.6844502 0.8301436 0.8301436 0.9066334 0.9066334 0.9249835 0.9249835 1.1020594 1.1020594 1.1632665 1.1632665 1.2319416 1.2319416 1.3250185 1.3250185 1.4791897 1.4791897 1.5076840 1.5076840 1.5969412 1.5969412 1.6337468 1.6337468 1.6568741 1.6568741 1.6759750 1.6759750 1.7193110 1.7193110 1.7501840 1.7501840 1.8637064 1.8637064 1.9134526 1.9134526 1.9754211 1.9754211 1.9823459 1.9823459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01652 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140810 -6.5140810 -6.5140741 -6.5140741 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619205 -5.7619205 -3.3037061 -3.3037061 -3.2772263 -3.2772263 -3.2565194 -3.2565194 -1.5161027 -1.5161027 -1.5102727 -1.5102727 -1.5083936 -1.5083936 -1.5052839 -1.5052839 -1.5031113 -1.5031113 -1.5030085 -1.5030085 -1.5015523 -1.5015523 -1.5014827 -1.5014827 -1.4988852 -1.4988852 -1.4969465 -1.4969465 -0.2126983 -0.2126983 -0.1562745 -0.1562745 0.3194122 0.3194122 0.3909989 0.3909989 0.4676414 0.4676414 0.4910091 0.4910091 0.5153559 0.5153559 0.5260138 0.5260138 0.5374237 0.5374237 0.6844528 0.6844528 0.8301423 0.8301423 0.9064565 0.9064565 0.9247101 0.9247101 1.1021037 1.1021037 1.1635753 1.1635753 1.2319620 1.2319620 1.3251736 1.3251736 1.4791066 1.4791066 1.5074280 1.5074280 1.5963462 1.5963462 1.6337588 1.6337588 1.6569227 1.6569227 1.6763949 1.6763949 1.7190529 1.7190529 1.7505421 1.7505421 1.8639717 1.8639717 1.9135676 1.9135676 1.9754871 1.9754871 1.9823609 1.9823609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01707 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140810 -6.5140810 -6.5140742 -6.5140742 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045321 -6.5045321 -5.7619205 -5.7619205 -3.3037063 -3.3037063 -3.2772263 -3.2772263 -3.2565194 -3.2565194 -1.5161014 -1.5161014 -1.5102711 -1.5102711 -1.5083942 -1.5083942 -1.5052844 -1.5052844 -1.5031111 -1.5031111 -1.5030081 -1.5030081 -1.5015527 -1.5015527 -1.5014834 -1.5014834 -1.4988850 -1.4988850 -1.4969465 -1.4969465 -0.2126806 -0.2126806 -0.1562545 -0.1562545 0.3194272 0.3194272 0.3909980 0.3909980 0.4676487 0.4676487 0.4909803 0.4909803 0.5153021 0.5153021 0.5261075 0.5261075 0.5374196 0.5374196 0.6844556 0.6844556 0.8301410 0.8301410 0.9062739 0.9062739 0.9244283 0.9244283 1.1021493 1.1021493 1.1638937 1.1638937 1.2319831 1.2319831 1.3253337 1.3253337 1.4790205 1.4790205 1.5071645 1.5071645 1.5957436 1.5957436 1.6337703 1.6337703 1.6569501 1.6569501 1.6768402 1.6768402 1.7187910 1.7187910 1.7509079 1.7509079 1.8642451 1.8642451 1.9136857 1.9136857 1.9755556 1.9755556 1.9823764 1.9823764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2272.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.01762 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140810 -6.5140810 -6.5140742 -6.5140742 -6.5120017 -6.5120017 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045320 -6.5045320 -5.7619205 -5.7619205 -3.3037066 -3.3037066 -3.2772263 -3.2772263 -3.2565194 -3.2565194 -1.5161001 -1.5161001 -1.5102696 -1.5102696 -1.5083948 -1.5083948 -1.5052850 -1.5052850 -1.5031109 -1.5031109 -1.5030076 -1.5030076 -1.5015532 -1.5015532 -1.5014840 -1.5014840 -1.4988848 -1.4988848 -1.4969465 -1.4969465 -0.2126624 -0.2126624 -0.1562340 -0.1562340 0.3194427 0.3194427 0.3909972 0.3909972 0.4676561 0.4676561 0.4909506 0.4909506 0.5152476 0.5152476 0.5262031 0.5262031 0.5374154 0.5374154 0.6844584 0.6844584 0.8301396 0.8301396 0.9060857 0.9060857 0.9241380 0.9241380 1.1021962 1.1021962 1.1642217 1.1642217 1.2320049 1.2320049 1.3254988 1.3254988 1.4789314 1.4789314 1.5068933 1.5068933 1.5951340 1.5951340 1.6337811 1.6337811 1.6569564 1.6569564 1.6773105 1.6773105 1.7185255 1.7185255 1.7512813 1.7512813 1.8645267 1.8645267 1.9138070 1.9138070 1.9756263 1.9756263 1.9823924 1.9823924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.01817 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140811 -6.5140811 -6.5140742 -6.5140742 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045320 -6.5045320 -5.7619205 -5.7619205 -3.3037068 -3.3037068 -3.2772263 -3.2772263 -3.2565193 -3.2565193 -1.5160987 -1.5160987 -1.5102679 -1.5102679 -1.5083955 -1.5083955 -1.5052856 -1.5052856 -1.5031107 -1.5031107 -1.5030072 -1.5030072 -1.5015536 -1.5015536 -1.5014847 -1.5014847 -1.4988847 -1.4988847 -1.4969464 -1.4969464 -0.2126436 -0.2126436 -0.1562127 -0.1562127 0.3194588 0.3194588 0.3909962 0.3909962 0.4676638 0.4676638 0.4909200 0.4909200 0.5151925 0.5151925 0.5263005 0.5263005 0.5374110 0.5374110 0.6844613 0.6844613 0.8301382 0.8301382 0.9058918 0.9058918 0.9238395 0.9238395 1.1022444 1.1022444 1.1645591 1.1645591 1.2320274 1.2320274 1.3256690 1.3256690 1.4788392 1.4788392 1.5066148 1.5066148 1.5945178 1.5945178 1.6337911 1.6337911 1.6569417 1.6569417 1.6778051 1.6778051 1.7182567 1.7182567 1.7516620 1.7516620 1.8648164 1.8648164 1.9139314 1.9139314 1.9756994 1.9756994 1.9824089 1.9824089 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01872 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140811 -6.5140811 -6.5140742 -6.5140742 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045320 -6.5045320 -5.7619205 -5.7619205 -3.3037071 -3.3037071 -3.2772262 -3.2772262 -3.2565193 -3.2565193 -1.5160973 -1.5160973 -1.5102662 -1.5102662 -1.5083961 -1.5083961 -1.5052862 -1.5052862 -1.5031105 -1.5031105 -1.5030067 -1.5030067 -1.5015541 -1.5015541 -1.5014854 -1.5014854 -1.4988845 -1.4988845 -1.4969464 -1.4969464 -0.2126241 -0.2126241 -0.1561908 -0.1561908 0.3194753 0.3194753 0.3909953 0.3909953 0.4676717 0.4676717 0.4908885 0.4908885 0.5151368 0.5151368 0.5263997 0.5263997 0.5374065 0.5374065 0.6844642 0.6844642 0.8301366 0.8301366 0.9056923 0.9056923 0.9235328 0.9235328 1.1022939 1.1022939 1.1649060 1.1649060 1.2320506 1.2320506 1.3258441 1.3258441 1.4787439 1.4787439 1.5063288 1.5063288 1.5938957 1.5938957 1.6338002 1.6338002 1.6569064 1.6569064 1.6783233 1.6783233 1.7179847 1.7179847 1.7520499 1.7520499 1.8651141 1.8651141 1.9140587 1.9140587 1.9757749 1.9757749 1.9824259 1.9824259 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01927 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140811 -6.5140811 -6.5140743 -6.5140743 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045638 -6.5045638 -6.5045320 -6.5045320 -5.7619205 -5.7619205 -3.3037073 -3.3037073 -3.2772262 -3.2772262 -3.2565193 -3.2565193 -1.5160959 -1.5160959 -1.5102645 -1.5102645 -1.5083968 -1.5083968 -1.5052868 -1.5052868 -1.5031102 -1.5031102 -1.5030062 -1.5030062 -1.5015546 -1.5015546 -1.5014861 -1.5014861 -1.4988844 -1.4988844 -1.4969464 -1.4969464 -0.2126042 -0.2126042 -0.1561683 -0.1561683 0.3194923 0.3194923 0.3909943 0.3909943 0.4676799 0.4676799 0.4908561 0.4908561 0.5150807 0.5150807 0.5265006 0.5265006 0.5374018 0.5374018 0.6844673 0.6844673 0.8301350 0.8301350 0.9054873 0.9054873 0.9232179 0.9232179 1.1023446 1.1023446 1.1652622 1.1652622 1.2320745 1.2320745 1.3260241 1.3260241 1.4786455 1.4786455 1.5060357 1.5060357 1.5932680 1.5932680 1.6338083 1.6338083 1.6568510 1.6568510 1.6788641 1.6788641 1.7177098 1.7177098 1.7524449 1.7524449 1.8654197 1.8654197 1.9141889 1.9141889 1.9758527 1.9758527 1.9824434 1.9824434 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.01982 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140812 -6.5140812 -6.5140743 -6.5140743 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619205 -5.7619205 -3.3037076 -3.3037076 -3.2772262 -3.2772262 -3.2565193 -3.2565193 -1.5160944 -1.5160944 -1.5102627 -1.5102627 -1.5083975 -1.5083975 -1.5052874 -1.5052874 -1.5031100 -1.5031100 -1.5030057 -1.5030057 -1.5015551 -1.5015551 -1.5014869 -1.5014869 -1.4988842 -1.4988842 -1.4969463 -1.4969463 -0.2125836 -0.2125836 -0.1561451 -0.1561451 0.3195097 0.3195097 0.3909933 0.3909933 0.4676882 0.4676882 0.4908229 0.4908229 0.5150242 0.5150242 0.5266032 0.5266032 0.5373970 0.5373970 0.6844705 0.6844705 0.8301333 0.8301333 0.9052767 0.9052767 0.9228949 0.9228949 1.1023966 1.1023966 1.1656275 1.1656275 1.2320991 1.2320991 1.3262091 1.3262091 1.4785440 1.4785440 1.5057354 1.5057354 1.5926353 1.5926353 1.6338153 1.6338153 1.6567761 1.6567761 1.6794266 1.6794266 1.7174321 1.7174321 1.7528468 1.7528468 1.8657331 1.8657331 1.9143220 1.9143220 1.9759329 1.9759329 1.9824614 1.9824614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.50000 0.02037 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140812 -6.5140812 -6.5140743 -6.5140743 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619205 -5.7619205 -3.3037078 -3.3037078 -3.2772262 -3.2772262 -3.2565192 -3.2565192 -1.5160928 -1.5160928 -1.5102608 -1.5102608 -1.5083982 -1.5083982 -1.5052881 -1.5052881 -1.5031098 -1.5031098 -1.5030052 -1.5030052 -1.5015556 -1.5015556 -1.5014876 -1.5014876 -1.4988840 -1.4988840 -1.4969463 -1.4969463 -0.2125624 -0.2125624 -0.1561212 -0.1561212 0.3195277 0.3195277 0.3909922 0.3909922 0.4676969 0.4676969 0.4907888 0.4907888 0.5149672 0.5149672 0.5267074 0.5267074 0.5373921 0.5373921 0.6844737 0.6844737 0.8301314 0.8301314 0.9050607 0.9050607 0.9225639 0.9225639 1.1024498 1.1024498 1.1660021 1.1660021 1.2321245 1.2321245 1.3263990 1.3263990 1.4784394 1.4784394 1.5054280 1.5054280 1.5919979 1.5919979 1.6338212 1.6338212 1.6566824 1.6566824 1.6800098 1.6800098 1.7171518 1.7171518 1.7532555 1.7532555 1.8660543 1.8660543 1.9144579 1.9144579 1.9760156 1.9760156 1.9824799 1.9824799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.50000 0.02093 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140812 -6.5140812 -6.5140744 -6.5140744 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619204 -5.7619204 -3.3037081 -3.3037081 -3.2772261 -3.2772261 -3.2565192 -3.2565192 -1.5160913 -1.5160913 -1.5102589 -1.5102589 -1.5083989 -1.5083989 -1.5052887 -1.5052887 -1.5031096 -1.5031096 -1.5030047 -1.5030047 -1.5015562 -1.5015562 -1.5014884 -1.5014884 -1.4988838 -1.4988838 -1.4969463 -1.4969463 -0.2125407 -0.2125407 -0.1560967 -0.1560967 0.3195462 0.3195462 0.3909911 0.3909911 0.4677057 0.4677057 0.4907538 0.4907538 0.5149099 0.5149099 0.5268132 0.5268132 0.5373870 0.5373870 0.6844770 0.6844770 0.8301295 0.8301295 0.9048391 0.9048391 0.9222250 0.9222250 1.1025043 1.1025043 1.1663857 1.1663857 1.2321505 1.2321505 1.3265938 1.3265938 1.4783316 1.4783316 1.5051138 1.5051138 1.5913562 1.5913562 1.6338258 1.6338258 1.6565704 1.6565704 1.6806129 1.6806129 1.7168690 1.7168690 1.7536710 1.7536710 1.8663833 1.8663833 1.9145964 1.9145964 1.9761006 1.9761006 1.9824989 1.9824989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.50000 0.02148 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140813 -6.5140813 -6.5140744 -6.5140744 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619204 -5.7619204 -3.3037084 -3.3037084 -3.2772261 -3.2772261 -3.2565192 -3.2565192 -1.5160896 -1.5160896 -1.5102569 -1.5102569 -1.5083997 -1.5083997 -1.5052894 -1.5052894 -1.5031093 -1.5031093 -1.5030041 -1.5030041 -1.5015567 -1.5015567 -1.5014892 -1.5014892 -1.4988836 -1.4988836 -1.4969462 -1.4969462 -0.2125184 -0.2125184 -0.1560715 -0.1560715 0.3195652 0.3195652 0.3909900 0.3909900 0.4677148 0.4677148 0.4907180 0.4907180 0.5148523 0.5148523 0.5269205 0.5269205 0.5373818 0.5373818 0.6844805 0.6844805 0.8301275 0.8301275 0.9046122 0.9046122 0.9218783 0.9218783 1.1025599 1.1025599 1.1667783 1.1667783 1.2321772 1.2321772 1.3267934 1.3267934 1.4782206 1.4782206 1.5047927 1.5047927 1.5907107 1.5907107 1.6338290 1.6338290 1.6564410 1.6564410 1.6812347 1.6812347 1.7165841 1.7165841 1.7540930 1.7540930 1.8667198 1.8667198 1.9147375 1.9147375 1.9761880 1.9761880 1.9825184 1.9825184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.50000 0.02203 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140813 -6.5140813 -6.5140744 -6.5140744 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619204 -5.7619204 -3.3037087 -3.3037087 -3.2772261 -3.2772261 -3.2565192 -3.2565192 -1.5160880 -1.5160880 -1.5102549 -1.5102549 -1.5084004 -1.5084004 -1.5052901 -1.5052901 -1.5031091 -1.5031091 -1.5030036 -1.5030036 -1.5015573 -1.5015573 -1.5014900 -1.5014900 -1.4988834 -1.4988834 -1.4969462 -1.4969462 -0.2124955 -0.2124955 -0.1560457 -0.1560457 0.3195846 0.3195846 0.3909888 0.3909888 0.4677241 0.4677241 0.4906814 0.4906814 0.5147945 0.5147945 0.5270292 0.5270292 0.5373764 0.5373764 0.6844840 0.6844840 0.8301254 0.8301254 0.9043799 0.9043799 0.9215238 0.9215238 1.1026167 1.1026167 1.1671797 1.1671797 1.2322047 1.2322047 1.3269978 1.3269978 1.4781064 1.4781064 1.5044648 1.5044648 1.5900618 1.5900618 1.6338308 1.6338308 1.6562948 1.6562948 1.6818743 1.6818743 1.7162969 1.7162969 1.7545216 1.7545216 1.8670639 1.8670639 1.9148812 1.9148812 1.9762779 1.9762779 1.9825385 1.9825385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02258 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140813 -6.5140813 -6.5140745 -6.5140745 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619204 -5.7619204 -3.3037090 -3.3037090 -3.2772261 -3.2772261 -3.2565191 -3.2565191 -1.5160863 -1.5160863 -1.5102528 -1.5102528 -1.5084012 -1.5084012 -1.5052908 -1.5052908 -1.5031088 -1.5031088 -1.5030030 -1.5030030 -1.5015579 -1.5015579 -1.5014908 -1.5014908 -1.4988832 -1.4988832 -1.4969462 -1.4969462 -0.2124720 -0.2124720 -0.1560192 -0.1560192 0.3196045 0.3196045 0.3909876 0.3909876 0.4677337 0.4677337 0.4906438 0.4906438 0.5147364 0.5147364 0.5271394 0.5271394 0.5373709 0.5373709 0.6844876 0.6844876 0.8301231 0.8301231 0.9041422 0.9041422 0.9211617 0.9211617 1.1026746 1.1026746 1.1675900 1.1675900 1.2322328 1.2322328 1.3272071 1.3272071 1.4779890 1.4779890 1.5041304 1.5041304 1.5894096 1.5894096 1.6338309 1.6338309 1.6561325 1.6561325 1.6825307 1.6825307 1.7160079 1.7160079 1.7549565 1.7549565 1.8674154 1.8674154 1.9150273 1.9150273 1.9763701 1.9763701 1.9825590 1.9825590 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02313 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140814 -6.5140814 -6.5140745 -6.5140745 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619204 -5.7619204 -3.3037093 -3.3037093 -3.2772260 -3.2772260 -3.2565191 -3.2565191 -1.5160845 -1.5160845 -1.5102507 -1.5102507 -1.5084020 -1.5084020 -1.5052916 -1.5052916 -1.5031086 -1.5031086 -1.5030024 -1.5030024 -1.5015585 -1.5015585 -1.5014916 -1.5014916 -1.4988830 -1.4988830 -1.4969461 -1.4969461 -0.2124480 -0.2124480 -0.1559921 -0.1559921 0.3196250 0.3196250 0.3909863 0.3909863 0.4677435 0.4677435 0.4906055 0.4906055 0.5146782 0.5146782 0.5272509 0.5272509 0.5373652 0.5373652 0.6844913 0.6844913 0.8301208 0.8301208 0.9038991 0.9038991 0.9207920 0.9207920 1.1027336 1.1027336 1.1680089 1.1680089 1.2322617 1.2322617 1.3274211 1.3274211 1.4778683 1.4778683 1.5037895 1.5037895 1.5887546 1.5887546 1.6338294 1.6338294 1.6559549 1.6559549 1.6832031 1.6832031 1.7157170 1.7157170 1.7553978 1.7553978 1.8677743 1.8677743 1.9151758 1.9151758 1.9764648 1.9764648 1.9825800 1.9825800 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02368 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140814 -6.5140814 -6.5140746 -6.5140746 -6.5120016 -6.5120016 -6.5116664 -6.5116664 -6.5045637 -6.5045637 -6.5045320 -6.5045320 -5.7619204 -5.7619204 -3.3037096 -3.3037096 -3.2772260 -3.2772260 -3.2565191 -3.2565191 -1.5160827 -1.5160827 -1.5102485 -1.5102485 -1.5084028 -1.5084028 -1.5052923 -1.5052923 -1.5031083 -1.5031083 -1.5030018 -1.5030018 -1.5015591 -1.5015591 -1.5014924 -1.5014924 -1.4988828 -1.4988828 -1.4969461 -1.4969461 -0.2124234 -0.2124234 -0.1559643 -0.1559643 0.3196459 0.3196459 0.3909850 0.3909850 0.4677535 0.4677535 0.4905663 0.4905663 0.5146198 0.5146198 0.5273637 0.5273637 0.5373594 0.5373594 0.6844950 0.6844950 0.8301183 0.8301183 0.9036509 0.9036509 0.9204148 0.9204148 1.1027938 1.1027938 1.1684365 1.1684365 1.2322912 1.2322912 1.3276398 1.3276398 1.4777443 1.4777443 1.5034422 1.5034422 1.5880971 1.5880971 1.6338261 1.6338261 1.6557627 1.6557627 1.6838904 1.6838904 1.7154244 1.7154244 1.7558453 1.7558453 1.8681404 1.8681404 1.9153266 1.9153266 1.9765620 1.9765620 1.9826016 1.9826016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02423 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140832 -6.5140832 -6.5140767 -6.5140767 -6.5120037 -6.5120037 -6.5116681 -6.5116681 -6.5045643 -6.5045643 -6.5045346 -6.5045346 -5.7619204 -5.7619204 -3.3037107 -3.3037107 -3.2772264 -3.2772264 -3.2565192 -3.2565192 -1.5160922 -1.5160922 -1.5102490 -1.5102490 -1.5084610 -1.5084610 -1.5053386 -1.5053386 -1.5031201 -1.5031201 -1.5030216 -1.5030216 -1.5015899 -1.5015899 -1.5014973 -1.5014973 -1.4988948 -1.4988948 -1.4969660 -1.4969660 -0.2123982 -0.2123982 -0.1559360 -0.1559360 0.3196666 0.3196666 0.3909833 0.3909833 0.4677615 0.4677615 0.4905214 0.4905214 0.5145535 0.5145535 0.5274755 0.5274755 0.5373530 0.5373530 0.6844988 0.6844988 0.8301130 0.8301130 0.9033968 0.9033968 0.9200301 0.9200301 1.1028549 1.1028549 1.1688722 1.1688722 1.2323133 1.2323133 1.3278593 1.3278593 1.4776114 1.4776114 1.5030856 1.5030856 1.5874225 1.5874225 1.6338188 1.6338188 1.6555546 1.6555546 1.6845601 1.6845601 1.7150551 1.7150551 1.7562586 1.7562586 1.8684819 1.8684819 1.9154769 1.9154769 1.9766490 1.9766490 1.9826116 1.9826116 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02478 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140833 -6.5140833 -6.5140768 -6.5140768 -6.5120037 -6.5120037 -6.5116681 -6.5116681 -6.5045643 -6.5045643 -6.5045346 -6.5045346 -5.7619204 -5.7619204 -3.3037110 -3.3037110 -3.2772263 -3.2772263 -3.2565192 -3.2565192 -1.5160903 -1.5160903 -1.5102467 -1.5102467 -1.5084619 -1.5084619 -1.5053394 -1.5053394 -1.5031199 -1.5031199 -1.5030210 -1.5030210 -1.5015906 -1.5015906 -1.5014981 -1.5014981 -1.4988946 -1.4988946 -1.4969660 -1.4969660 -0.2123724 -0.2123724 -0.1559070 -0.1559070 0.3196885 0.3196885 0.3909819 0.3909819 0.4677720 0.4677720 0.4904805 0.4904805 0.5144950 0.5144950 0.5275908 0.5275908 0.5373469 0.5373469 0.6845028 0.6845028 0.8301102 0.8301102 0.9031380 0.9031380 0.9196382 0.9196382 1.1029173 1.1029173 1.1693167 1.1693167 1.2323443 1.2323443 1.3280874 1.3280874 1.4774808 1.4774808 1.5027258 1.5027258 1.5867610 1.5867610 1.6338117 1.6338117 1.6553350 1.6553350 1.6852750 1.6852750 1.7147596 1.7147596 1.7567183 1.7567183 1.8688622 1.8688622 1.9156321 1.9156321 1.9767510 1.9767510 1.9826341 1.9826341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02533 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140833 -6.5140833 -6.5140768 -6.5140768 -6.5120037 -6.5120037 -6.5116681 -6.5116681 -6.5045643 -6.5045643 -6.5045346 -6.5045346 -5.7619204 -5.7619204 -3.3037113 -3.3037113 -3.2772263 -3.2772263 -3.2565192 -3.2565192 -1.5160885 -1.5160885 -1.5102444 -1.5102444 -1.5084628 -1.5084628 -1.5053402 -1.5053402 -1.5031197 -1.5031197 -1.5030204 -1.5030204 -1.5015912 -1.5015912 -1.5014990 -1.5014990 -1.4988944 -1.4988944 -1.4969660 -1.4969660 -0.2123460 -0.2123460 -0.1558772 -0.1558772 0.3197109 0.3197109 0.3909805 0.3909805 0.4677827 0.4677827 0.4904389 0.4904389 0.5144364 0.5144364 0.5277073 0.5277073 0.5373406 0.5373406 0.6845068 0.6845068 0.8301074 0.8301074 0.9028742 0.9028742 0.9192391 0.9192391 1.1029807 1.1029807 1.1697696 1.1697696 1.2323760 1.2323760 1.3283201 1.3283201 1.4773468 1.4773468 1.5023600 1.5023600 1.5860977 1.5860977 1.6338025 1.6338025 1.6551027 1.6551027 1.6860024 1.6860024 1.7144628 1.7144628 1.7571840 1.7571840 1.8692495 1.8692495 1.9157893 1.9157893 1.9768555 1.9768555 1.9826571 1.9826571 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02588 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140833 -6.5140833 -6.5140768 -6.5140768 -6.5120037 -6.5120037 -6.5116681 -6.5116681 -6.5045643 -6.5045643 -6.5045346 -6.5045346 -5.7619204 -5.7619204 -3.3037116 -3.3037116 -3.2772263 -3.2772263 -3.2565192 -3.2565192 -1.5160865 -1.5160865 -1.5102420 -1.5102420 -1.5084637 -1.5084637 -1.5053410 -1.5053410 -1.5031195 -1.5031195 -1.5030198 -1.5030198 -1.5015919 -1.5015919 -1.5014999 -1.5014999 -1.4988943 -1.4988943 -1.4969661 -1.4969661 -0.2123191 -0.2123191 -0.1558468 -0.1558468 0.3197338 0.3197338 0.3909790 0.3909790 0.4677937 0.4677937 0.4903964 0.4903964 0.5143778 0.5143778 0.5278250 0.5278250 0.5373342 0.5373342 0.6845109 0.6845109 0.8301043 0.8301043 0.9026052 0.9026052 0.9188328 0.9188328 1.1030451 1.1030451 1.1702307 1.1702307 1.2324084 1.2324084 1.3285575 1.3285575 1.4772094 1.4772094 1.5019883 1.5019883 1.5854331 1.5854331 1.6337911 1.6337911 1.6548582 1.6548582 1.6867417 1.6867417 1.7141648 1.7141648 1.7576556 1.7576556 1.8696438 1.8696438 1.9159485 1.9159485 1.9769624 1.9769624 1.9826806 1.9826806 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02643 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140834 -6.5140834 -6.5140769 -6.5140769 -6.5120036 -6.5120036 -6.5116681 -6.5116681 -6.5045642 -6.5045642 -6.5045346 -6.5045346 -5.7619203 -5.7619203 -3.3037120 -3.3037120 -3.2772262 -3.2772262 -3.2565191 -3.2565191 -1.5160845 -1.5160845 -1.5102395 -1.5102395 -1.5084647 -1.5084647 -1.5053418 -1.5053418 -1.5031193 -1.5031193 -1.5030192 -1.5030192 -1.5015926 -1.5015926 -1.5015008 -1.5015008 -1.4988941 -1.4988941 -1.4969661 -1.4969661 -0.2122916 -0.2122916 -0.1558158 -0.1558158 0.3197571 0.3197571 0.3909774 0.3909774 0.4678048 0.4678048 0.4903532 0.4903532 0.5143192 0.5143192 0.5279438 0.5279438 0.5373276 0.5373276 0.6845151 0.6845151 0.8301012 0.8301012 0.9023311 0.9023311 0.9184195 0.9184195 1.1031105 1.1031105 1.1707000 1.1707000 1.2324415 1.2324415 1.3287993 1.3287993 1.4770687 1.4770687 1.5016108 1.5016108 1.5847672 1.5847672 1.6337774 1.6337774 1.6546021 1.6546021 1.6874923 1.6874923 1.7138657 1.7138657 1.7581333 1.7581333 1.8700449 1.8700449 1.9161095 1.9161095 1.9770718 1.9770718 1.9827046 1.9827046 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02698 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140834 -6.5140834 -6.5140769 -6.5140769 -6.5120036 -6.5120036 -6.5116681 -6.5116681 -6.5045642 -6.5045642 -6.5045346 -6.5045346 -5.7619203 -5.7619203 -3.3037123 -3.3037123 -3.2772262 -3.2772262 -3.2565191 -3.2565191 -1.5160825 -1.5160825 -1.5102370 -1.5102370 -1.5084657 -1.5084657 -1.5053427 -1.5053427 -1.5031191 -1.5031191 -1.5030185 -1.5030185 -1.5015933 -1.5015933 -1.5015018 -1.5015018 -1.4988939 -1.4988939 -1.4969661 -1.4969661 -0.2122635 -0.2122635 -0.1557841 -0.1557841 0.3197810 0.3197810 0.3909758 0.3909758 0.4678162 0.4678162 0.4903092 0.4903092 0.5142607 0.5142607 0.5280638 0.5280638 0.5373209 0.5373209 0.6845194 0.6845194 0.8300978 0.8300978 0.9020520 0.9020520 0.9179993 0.9179993 1.1031769 1.1031769 1.1711773 1.1711773 1.2324754 1.2324754 1.3290458 1.3290458 1.4769245 1.4769245 1.5012275 1.5012275 1.5841003 1.5841003 1.6337612 1.6337612 1.6543348 1.6543348 1.6882534 1.6882534 1.7135657 1.7135657 1.7586168 1.7586168 1.8704529 1.8704529 1.9162723 1.9162723 1.9771838 1.9771838 1.9827291 1.9827291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02753 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140835 -6.5140835 -6.5140770 -6.5140770 -6.5120036 -6.5120036 -6.5116681 -6.5116681 -6.5045642 -6.5045642 -6.5045346 -6.5045346 -5.7619203 -5.7619203 -3.3037127 -3.3037127 -3.2772262 -3.2772262 -3.2565191 -3.2565191 -1.5160805 -1.5160805 -1.5102344 -1.5102344 -1.5084667 -1.5084667 -1.5053435 -1.5053435 -1.5031189 -1.5031189 -1.5030179 -1.5030179 -1.5015940 -1.5015940 -1.5015027 -1.5015027 -1.4988937 -1.4988937 -1.4969661 -1.4969661 -0.2122348 -0.2122348 -0.1557518 -0.1557518 0.3198053 0.3198053 0.3909742 0.3909742 0.4678279 0.4678279 0.4902643 0.4902643 0.5142022 0.5142022 0.5281847 0.5281847 0.5373140 0.5373140 0.6845238 0.6845238 0.8300944 0.8300944 0.9017679 0.9017679 0.9175721 0.9175721 1.1032442 1.1032442 1.1716625 1.1716625 1.2325100 1.2325100 1.3292967 1.3292967 1.4767768 1.4767768 1.5008387 1.5008387 1.5834327 1.5834327 1.6337426 1.6337426 1.6540569 1.6540569 1.6890245 1.6890245 1.7132649 1.7132649 1.7591061 1.7591061 1.8708675 1.8708675 1.9164367 1.9164367 1.9772982 1.9772982 1.9827541 1.9827541 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02808 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140835 -6.5140835 -6.5140770 -6.5140770 -6.5120036 -6.5120036 -6.5116681 -6.5116681 -6.5045642 -6.5045642 -6.5045346 -6.5045346 -5.7619203 -5.7619203 -3.3037131 -3.3037131 -3.2772261 -3.2772261 -3.2565190 -3.2565190 -1.5160784 -1.5160784 -1.5102318 -1.5102318 -1.5084677 -1.5084677 -1.5053444 -1.5053444 -1.5031187 -1.5031187 -1.5030172 -1.5030172 -1.5015947 -1.5015947 -1.5015037 -1.5015037 -1.4988935 -1.4988935 -1.4969661 -1.4969661 -0.2122055 -0.2122055 -0.1557188 -0.1557188 0.3198302 0.3198302 0.3909725 0.3909725 0.4678398 0.4678398 0.4902187 0.4902187 0.5141438 0.5141438 0.5283068 0.5283068 0.5373070 0.5373070 0.6845282 0.6845282 0.8300907 0.8300907 0.9014789 0.9014789 0.9171382 0.9171382 1.1033126 1.1033126 1.1721557 1.1721557 1.2325453 1.2325453 1.3295520 1.3295520 1.4766256 1.4766256 1.5004444 1.5004444 1.5827646 1.5827646 1.6337213 1.6337213 1.6537687 1.6537687 1.6898051 1.6898051 1.7129633 1.7129633 1.7596012 1.7596012 1.8712887 1.8712887 1.9166028 1.9166028 1.9774151 1.9774151 1.9827795 1.9827795 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02863 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140835 -6.5140835 -6.5140771 -6.5140771 -6.5120036 -6.5120036 -6.5116681 -6.5116681 -6.5045642 -6.5045642 -6.5045346 -6.5045346 -5.7619203 -5.7619203 -3.3037134 -3.3037134 -3.2772261 -3.2772261 -3.2565190 -3.2565190 -1.5160762 -1.5160762 -1.5102291 -1.5102291 -1.5084687 -1.5084687 -1.5053453 -1.5053453 -1.5031184 -1.5031184 -1.5030165 -1.5030165 -1.5015955 -1.5015955 -1.5015046 -1.5015046 -1.4988933 -1.4988933 -1.4969661 -1.4969661 -0.2121757 -0.2121757 -0.1556851 -0.1556851 0.3198555 0.3198555 0.3909707 0.3909707 0.4678519 0.4678519 0.4901724 0.4901724 0.5140856 0.5140856 0.5284298 0.5284298 0.5372998 0.5372998 0.6845328 0.6845328 0.8300869 0.8300869 0.9011849 0.9011849 0.9166976 0.9166976 1.1033818 1.1033818 1.1726566 1.1726566 1.2325813 1.2325813 1.3298118 1.3298118 1.4764710 1.4764710 1.5000448 1.5000448 1.5820961 1.5820961 1.6336973 1.6336973 1.6534708 1.6534708 1.6905947 1.6905947 1.7126611 1.7126611 1.7601021 1.7601021 1.8717165 1.8717165 1.9167704 1.9167704 1.9775345 1.9775345 1.9828055 1.9828055 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02919 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140771 -6.5140771 -6.5120036 -6.5120036 -6.5116681 -6.5116681 -6.5045642 -6.5045642 -6.5045346 -6.5045346 -5.7619202 -5.7619202 -3.3037138 -3.3037138 -3.2772261 -3.2772261 -3.2565190 -3.2565190 -1.5160741 -1.5160741 -1.5102264 -1.5102264 -1.5084697 -1.5084697 -1.5053462 -1.5053462 -1.5031182 -1.5031182 -1.5030158 -1.5030158 -1.5015962 -1.5015962 -1.5015056 -1.5015056 -1.4988930 -1.4988930 -1.4969661 -1.4969661 -0.2121453 -0.2121453 -0.1556508 -0.1556508 0.3198813 0.3198813 0.3909689 0.3909689 0.4678642 0.4678642 0.4901252 0.4901252 0.5140274 0.5140274 0.5285538 0.5285538 0.5372924 0.5372924 0.6845374 0.6845374 0.8300829 0.8300829 0.9008861 0.9008861 0.9162504 0.9162504 1.1034519 1.1034519 1.1731652 1.1731652 1.2326181 1.2326181 1.3300760 1.3300760 1.4763127 1.4763127 1.4996399 1.4996399 1.5814274 1.5814274 1.6336705 1.6336705 1.6531636 1.6531636 1.6913926 1.6913926 1.7123584 1.7123584 1.7606086 1.7606086 1.8721507 1.8721507 1.9169393 1.9169393 1.9776565 1.9776565 1.9828320 1.9828320 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.02974 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140771 -6.5140771 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045641 -6.5045641 -6.5045346 -6.5045346 -5.7619202 -5.7619202 -3.3037142 -3.3037142 -3.2772260 -3.2772260 -3.2565189 -3.2565189 -1.5160718 -1.5160718 -1.5102236 -1.5102236 -1.5084708 -1.5084708 -1.5053471 -1.5053471 -1.5031180 -1.5031180 -1.5030151 -1.5030151 -1.5015970 -1.5015970 -1.5015066 -1.5015066 -1.4988928 -1.4988928 -1.4969661 -1.4969661 -0.2121143 -0.2121143 -0.1556158 -0.1556158 0.3199076 0.3199076 0.3909671 0.3909671 0.4678768 0.4678768 0.4900774 0.4900774 0.5139695 0.5139695 0.5286787 0.5286787 0.5372849 0.5372849 0.6845421 0.6845421 0.8300787 0.8300787 0.9005825 0.9005825 0.9157967 0.9157967 1.1035230 1.1035230 1.1736813 1.1736813 1.2326557 1.2326557 1.3303445 1.3303445 1.4761509 1.4761509 1.4992300 1.4992300 1.5807588 1.5807588 1.6336408 1.6336408 1.6528474 1.6528474 1.6921986 1.6921986 1.7120553 1.7120553 1.7611208 1.7611208 1.8725912 1.8725912 1.9171096 1.9171096 1.9777809 1.9777809 1.9828590 1.9828590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03029 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140772 -6.5140772 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045641 -6.5045641 -6.5045346 -6.5045346 -5.7619202 -5.7619202 -3.3037146 -3.3037146 -3.2772260 -3.2772260 -3.2565189 -3.2565189 -1.5160696 -1.5160696 -1.5102208 -1.5102208 -1.5084719 -1.5084719 -1.5053481 -1.5053481 -1.5031177 -1.5031177 -1.5030144 -1.5030144 -1.5015978 -1.5015978 -1.5015077 -1.5015077 -1.4988926 -1.4988926 -1.4969661 -1.4969661 -0.2120827 -0.2120827 -0.1555802 -0.1555802 0.3199344 0.3199344 0.3909652 0.3909652 0.4678896 0.4678896 0.4900287 0.4900287 0.5139117 0.5139117 0.5288046 0.5288046 0.5372772 0.5372772 0.6845469 0.6845469 0.8300743 0.8300743 0.9002741 0.9002741 0.9153366 0.9153366 1.1035948 1.1035948 1.1742049 1.1742049 1.2326939 1.2326939 1.3306172 1.3306172 1.4759855 1.4759855 1.4988150 1.4988150 1.5800903 1.5800903 1.6336080 1.6336080 1.6525225 1.6525225 1.6930122 1.6930122 1.7117519 1.7117519 1.7616386 1.7616386 1.8730380 1.8730380 1.9172811 1.9172811 1.9779079 1.9779079 1.9828864 1.9828864 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03084 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140772 -6.5140772 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045641 -6.5045641 -6.5045346 -6.5045346 -5.7619202 -5.7619202 -3.3037150 -3.3037150 -3.2772260 -3.2772260 -3.2565189 -3.2565189 -1.5160673 -1.5160673 -1.5102179 -1.5102179 -1.5084730 -1.5084730 -1.5053490 -1.5053490 -1.5031175 -1.5031175 -1.5030137 -1.5030137 -1.5015986 -1.5015986 -1.5015087 -1.5015087 -1.4988924 -1.4988924 -1.4969661 -1.4969661 -0.2120506 -0.2120506 -0.1555440 -0.1555440 0.3199616 0.3199616 0.3909632 0.3909632 0.4679026 0.4679026 0.4899794 0.4899794 0.5138540 0.5138540 0.5289313 0.5289313 0.5372694 0.5372694 0.6845518 0.6845518 0.8300697 0.8300697 0.8999611 0.8999611 0.9148702 0.9148702 1.1036675 1.1036675 1.1747359 1.1747359 1.2327329 1.2327329 1.3308943 1.3308943 1.4758164 1.4758164 1.4983952 1.4983952 1.5794222 1.5794222 1.6335720 1.6335720 1.6521893 1.6521893 1.6938330 1.6938330 1.7114483 1.7114483 1.7621619 1.7621619 1.8734909 1.8734909 1.9174538 1.9174538 1.9780374 1.9780374 1.9829144 1.9829144 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03139 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140773 -6.5140773 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045641 -6.5045641 -6.5045346 -6.5045346 -5.7619202 -5.7619202 -3.3037154 -3.3037154 -3.2772259 -3.2772259 -3.2565188 -3.2565188 -1.5160649 -1.5160649 -1.5102149 -1.5102149 -1.5084741 -1.5084741 -1.5053500 -1.5053500 -1.5031172 -1.5031172 -1.5030129 -1.5030129 -1.5015994 -1.5015994 -1.5015098 -1.5015098 -1.4988921 -1.4988921 -1.4969661 -1.4969661 -0.2120179 -0.2120179 -0.1555070 -0.1555070 0.3199894 0.3199894 0.3909612 0.3909612 0.4679159 0.4679159 0.4899293 0.4899293 0.5137966 0.5137966 0.5290589 0.5290589 0.5372614 0.5372614 0.6845568 0.6845568 0.8300648 0.8300648 0.8996433 0.8996433 0.9143975 0.9143975 1.1037411 1.1037411 1.1752742 1.1752742 1.2327727 1.2327727 1.3311755 1.3311755 1.4756437 1.4756437 1.4979707 1.4979707 1.5787546 1.5787546 1.6335328 1.6335328 1.6518482 1.6518482 1.6946607 1.6946607 1.7111446 1.7111446 1.7626908 1.7626908 1.8739500 1.8739500 1.9176274 1.9176274 1.9781694 1.9781694 1.9829429 1.9829429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03194 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140773 -6.5140773 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045641 -6.5045641 -6.5045346 -6.5045346 -5.7619201 -5.7619201 -3.3037158 -3.3037158 -3.2772259 -3.2772259 -3.2565188 -3.2565188 -1.5160625 -1.5160625 -1.5102119 -1.5102119 -1.5084752 -1.5084752 -1.5053510 -1.5053510 -1.5031170 -1.5031170 -1.5030121 -1.5030121 -1.5016002 -1.5016002 -1.5015108 -1.5015108 -1.4988919 -1.4988919 -1.4969661 -1.4969661 -0.2119846 -0.2119846 -0.1554695 -0.1554695 0.3200176 0.3200176 0.3909591 0.3909591 0.4679294 0.4679294 0.4898784 0.4898784 0.5137394 0.5137394 0.5291874 0.5291874 0.5372532 0.5372532 0.6845619 0.6845619 0.8300598 0.8300598 0.8993209 0.8993209 0.9139187 0.9139187 1.1038154 1.1038154 1.1758197 1.1758197 1.2328131 1.2328131 1.3314609 1.3314609 1.4754673 1.4754673 1.4975415 1.4975415 1.5780876 1.5780876 1.6334903 1.6334903 1.6514994 1.6514994 1.6954948 1.6954948 1.7108409 1.7108409 1.7632252 1.7632252 1.8744150 1.8744150 1.9178021 1.9178021 1.9783039 1.9783039 1.9829718 1.9829718 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03249 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140774 -6.5140774 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045641 -6.5045641 -6.5045346 -6.5045346 -5.7619201 -5.7619201 -3.3037162 -3.3037162 -3.2772258 -3.2772258 -3.2565188 -3.2565188 -1.5160601 -1.5160601 -1.5102089 -1.5102089 -1.5084763 -1.5084763 -1.5053520 -1.5053520 -1.5031167 -1.5031167 -1.5030114 -1.5030114 -1.5016010 -1.5016010 -1.5015119 -1.5015119 -1.4988917 -1.4988917 -1.4969661 -1.4969661 -0.2119507 -0.2119507 -0.1554312 -0.1554312 0.3200464 0.3200464 0.3909569 0.3909569 0.4679431 0.4679431 0.4898269 0.4898269 0.5136825 0.5136825 0.5293166 0.5293166 0.5372449 0.5372449 0.6845670 0.6845670 0.8300546 0.8300546 0.8989940 0.8989940 0.9134338 0.9134338 1.1038905 1.1038905 1.1763722 1.1763722 1.2328544 1.2328544 1.3317504 1.3317504 1.4752872 1.4752872 1.4971078 1.4971078 1.5774215 1.5774215 1.6334443 1.6334443 1.6511433 1.6511433 1.6963351 1.6963351 1.7105373 1.7105373 1.7637651 1.7637651 1.8748860 1.8748860 1.9179776 1.9179776 1.9784409 1.9784409 1.9830013 1.9830013 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03304 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140839 -6.5140839 -6.5140774 -6.5140774 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045640 -6.5045640 -6.5045346 -6.5045346 -5.7619201 -5.7619201 -3.3037167 -3.3037167 -3.2772258 -3.2772258 -3.2565187 -3.2565187 -1.5160576 -1.5160576 -1.5102058 -1.5102058 -1.5084774 -1.5084774 -1.5053530 -1.5053530 -1.5031164 -1.5031164 -1.5030106 -1.5030106 -1.5016019 -1.5016019 -1.5015130 -1.5015130 -1.4988914 -1.4988914 -1.4969662 -1.4969662 -0.2119162 -0.2119162 -0.1553924 -0.1553924 0.3200756 0.3200756 0.3909547 0.3909547 0.4679571 0.4679571 0.4897746 0.4897746 0.5136258 0.5136258 0.5294467 0.5294467 0.5372364 0.5372364 0.6845722 0.6845722 0.8300491 0.8300491 0.8986625 0.8986625 0.9129429 0.9129429 1.1039663 1.1039663 1.1769318 1.1769318 1.2328964 1.2328964 1.3320439 1.3320439 1.4751033 1.4751033 1.4966698 1.4966698 1.5767563 1.5767563 1.6333948 1.6333948 1.6507800 1.6507800 1.6971813 1.6971813 1.7102339 1.7102339 1.7643104 1.7643104 1.8753627 1.8753627 1.9181538 1.9181538 1.9785805 1.9785805 1.9830312 1.9830312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03359 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140839 -6.5140839 -6.5140775 -6.5140775 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045640 -6.5045640 -6.5045346 -6.5045346 -5.7619201 -5.7619201 -3.3037171 -3.3037171 -3.2772258 -3.2772258 -3.2565187 -3.2565187 -1.5160551 -1.5160551 -1.5102026 -1.5102026 -1.5084786 -1.5084786 -1.5053540 -1.5053540 -1.5031162 -1.5031162 -1.5030097 -1.5030097 -1.5016027 -1.5016027 -1.5015141 -1.5015141 -1.4988912 -1.4988912 -1.4969662 -1.4969662 -0.2118812 -0.2118812 -0.1553528 -0.1553528 0.3201053 0.3201053 0.3909524 0.3909524 0.4679712 0.4679712 0.4897217 0.4897217 0.5135694 0.5135694 0.5295775 0.5295775 0.5372278 0.5372278 0.6845775 0.6845775 0.8300433 0.8300433 0.8983265 0.8983265 0.9124462 0.9124462 1.1040429 1.1040429 1.1774982 1.1774982 1.2329391 1.2329391 1.3323415 1.3323415 1.4749157 1.4749157 1.4962275 1.4962275 1.5760921 1.5760921 1.6333416 1.6333416 1.6504098 1.6504098 1.6980332 1.6980332 1.7099308 1.7099308 1.7648611 1.7648611 1.8758452 1.8758452 1.9183307 1.9183307 1.9787226 1.9787226 1.9830617 1.9830617 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03414 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140840 -6.5140840 -6.5140776 -6.5140776 -6.5120036 -6.5120036 -6.5116680 -6.5116680 -6.5045640 -6.5045640 -6.5045346 -6.5045346 -5.7619200 -5.7619200 -3.3037176 -3.3037176 -3.2772257 -3.2772257 -3.2565186 -3.2565186 -1.5160526 -1.5160526 -1.5101994 -1.5101994 -1.5084798 -1.5084798 -1.5053551 -1.5053551 -1.5031159 -1.5031159 -1.5030089 -1.5030089 -1.5016036 -1.5016036 -1.5015152 -1.5015152 -1.4988909 -1.4988909 -1.4969662 -1.4969662 -0.2118456 -0.2118456 -0.1553126 -0.1553126 0.3201354 0.3201354 0.3909501 0.3909501 0.4679857 0.4679857 0.4896681 0.4896681 0.5135132 0.5135132 0.5297091 0.5297091 0.5372189 0.5372189 0.6845829 0.6845829 0.8300373 0.8300373 0.8979861 0.8979861 0.9119437 0.9119437 1.1041202 1.1041202 1.1780714 1.1780714 1.2329827 1.2329827 1.3326431 1.3326431 1.4747243 1.4747243 1.4957810 1.4957810 1.5754292 1.5754292 1.6332847 1.6332847 1.6500331 1.6500331 1.6988903 1.6988903 1.7096280 1.7096280 1.7654171 1.7654171 1.8763333 1.8763333 1.9185083 1.9185083 1.9788672 1.9788672 1.9830926 1.9830926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03469 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140840 -6.5140840 -6.5140776 -6.5140776 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045640 -6.5045640 -6.5045346 -6.5045346 -5.7619200 -5.7619200 -3.3037180 -3.3037180 -3.2772257 -3.2772257 -3.2565186 -3.2565186 -1.5160500 -1.5160500 -1.5101961 -1.5101961 -1.5084810 -1.5084810 -1.5053562 -1.5053562 -1.5031156 -1.5031156 -1.5030081 -1.5030081 -1.5016045 -1.5016045 -1.5015164 -1.5015164 -1.4988907 -1.4988907 -1.4969661 -1.4969661 -0.2118094 -0.2118094 -0.1552718 -0.1552718 0.3201661 0.3201661 0.3909477 0.3909477 0.4680003 0.4680003 0.4896137 0.4896137 0.5134574 0.5134574 0.5298414 0.5298414 0.5372099 0.5372099 0.6845884 0.6845884 0.8300310 0.8300310 0.8976414 0.8976414 0.9114355 0.9114355 1.1041981 1.1041981 1.1786513 1.1786513 1.2330270 1.2330270 1.3329485 1.3329485 1.4745290 1.4745290 1.4953306 1.4953306 1.5747676 1.5747676 1.6332240 1.6332240 1.6496500 1.6496500 1.6997526 1.6997526 1.7093258 1.7093258 1.7659785 1.7659785 1.8768270 1.8768270 1.9186862 1.9186862 1.9790143 1.9790143 1.9831240 1.9831240 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03524 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140841 -6.5140841 -6.5140777 -6.5140777 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045640 -6.5045640 -6.5045346 -6.5045346 -5.7619200 -5.7619200 -3.3037185 -3.3037185 -3.2772256 -3.2772256 -3.2565186 -3.2565186 -1.5160474 -1.5160474 -1.5101928 -1.5101928 -1.5084822 -1.5084822 -1.5053572 -1.5053572 -1.5031153 -1.5031153 -1.5030072 -1.5030072 -1.5016054 -1.5016054 -1.5015175 -1.5015175 -1.4988904 -1.4988904 -1.4969661 -1.4969661 -0.2117726 -0.2117726 -0.1552303 -0.1552303 0.3201973 0.3201973 0.3909452 0.3909452 0.4680152 0.4680152 0.4895587 0.4895587 0.5134018 0.5134018 0.5299744 0.5299744 0.5372008 0.5372008 0.6845940 0.6845940 0.8300245 0.8300245 0.8972923 0.8972923 0.9109217 0.9109217 1.1042768 1.1042768 1.1792378 1.1792378 1.2330720 1.2330720 1.3332578 1.3332578 1.4743299 1.4743299 1.4948763 1.4948763 1.5741074 1.5741074 1.6331593 1.6331593 1.6492607 1.6492607 1.7006198 1.7006198 1.7090241 1.7090241 1.7665451 1.7665451 1.8773262 1.8773262 1.9188646 1.9188646 1.9791639 1.9791639 1.9831560 1.9831560 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03579 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140841 -6.5140841 -6.5140777 -6.5140777 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045639 -6.5045639 -6.5045346 -6.5045346 -5.7619200 -5.7619200 -3.3037189 -3.3037189 -3.2772256 -3.2772256 -3.2565185 -3.2565185 -1.5160447 -1.5160447 -1.5101895 -1.5101895 -1.5084834 -1.5084834 -1.5053583 -1.5053583 -1.5031150 -1.5031150 -1.5030063 -1.5030063 -1.5016063 -1.5016063 -1.5015187 -1.5015187 -1.4988901 -1.4988901 -1.4969661 -1.4969661 -0.2117353 -0.2117353 -0.1551882 -0.1551882 0.3202289 0.3202289 0.3909426 0.3909426 0.4680303 0.4680303 0.4895031 0.4895031 0.5133466 0.5133466 0.5301081 0.5301081 0.5371914 0.5371914 0.6845996 0.6845996 0.8300177 0.8300177 0.8969389 0.8969389 0.9104023 0.9104023 1.1043560 1.1043560 1.1798307 1.1798307 1.2331178 1.2331178 1.3335709 1.3335709 1.4741269 1.4741269 1.4944182 1.4944182 1.5734487 1.5734487 1.6330906 1.6330906 1.6488655 1.6488655 1.7014917 1.7014917 1.7087231 1.7087231 1.7671171 1.7671171 1.8778307 1.8778307 1.9190433 1.9190433 1.9793161 1.9793161 1.9831884 1.9831884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03634 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140842 -6.5140842 -6.5140778 -6.5140778 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045639 -6.5045639 -6.5045346 -6.5045346 -5.7619199 -5.7619199 -3.3037194 -3.3037194 -3.2772256 -3.2772256 -3.2565185 -3.2565185 -1.5160420 -1.5160420 -1.5101860 -1.5101860 -1.5084847 -1.5084847 -1.5053594 -1.5053594 -1.5031147 -1.5031147 -1.5030055 -1.5030055 -1.5016073 -1.5016073 -1.5015199 -1.5015199 -1.4988898 -1.4988898 -1.4969661 -1.4969661 -0.2116973 -0.2116973 -0.1551454 -0.1551454 0.3202610 0.3202610 0.3909400 0.3909400 0.4680456 0.4680456 0.4894468 0.4894468 0.5132916 0.5132916 0.5302425 0.5302425 0.5371819 0.5371819 0.6846054 0.6846054 0.8300105 0.8300105 0.8965813 0.8965813 0.9098776 0.9098776 1.1044359 1.1044359 1.1804301 1.1804301 1.2331645 1.2331645 1.3338878 1.3338878 1.4739200 1.4739200 1.4939565 1.4939565 1.5727917 1.5727917 1.6330177 1.6330177 1.6484645 1.6484645 1.7023680 1.7023680 1.7084228 1.7084228 1.7676942 1.7676942 1.8783405 1.8783405 1.9192222 1.9192222 1.9794707 1.9794707 1.9832213 1.9832213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03689 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140842 -6.5140842 -6.5140778 -6.5140778 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045639 -6.5045639 -6.5045346 -6.5045346 -5.7619199 -5.7619199 -3.3037199 -3.3037199 -3.2772255 -3.2772255 -3.2565184 -3.2565184 -1.5160392 -1.5160392 -1.5101825 -1.5101825 -1.5084859 -1.5084859 -1.5053606 -1.5053606 -1.5031144 -1.5031144 -1.5030046 -1.5030046 -1.5016082 -1.5016082 -1.5015211 -1.5015211 -1.4988896 -1.4988896 -1.4969661 -1.4969661 -0.2116588 -0.2116588 -0.1551019 -0.1551019 0.3202936 0.3202936 0.3909373 0.3909373 0.4680612 0.4680612 0.4893898 0.4893898 0.5132370 0.5132370 0.5303775 0.5303775 0.5371722 0.5371722 0.6846112 0.6846112 0.8300031 0.8300031 0.8962196 0.8962196 0.9093474 0.9093474 1.1045164 1.1045164 1.1810358 1.1810358 1.2332119 1.2332119 1.3342084 1.3342084 1.4737091 1.4737091 1.4934913 1.4934913 1.5721364 1.5721364 1.6329406 1.6329406 1.6480580 1.6480580 1.7032486 1.7032486 1.7081234 1.7081234 1.7682766 1.7682766 1.8788556 1.8788556 1.9194012 1.9194012 1.9796278 1.9796278 1.9832547 1.9832547 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03744 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140843 -6.5140843 -6.5140779 -6.5140779 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045639 -6.5045639 -6.5045346 -6.5045346 -5.7619199 -5.7619199 -3.3037204 -3.3037204 -3.2772255 -3.2772255 -3.2565184 -3.2565184 -1.5160364 -1.5160364 -1.5101790 -1.5101790 -1.5084872 -1.5084872 -1.5053617 -1.5053617 -1.5031141 -1.5031141 -1.5030036 -1.5030036 -1.5016092 -1.5016092 -1.5015223 -1.5015223 -1.4988893 -1.4988893 -1.4969661 -1.4969661 -0.2116197 -0.2116197 -0.1550579 -0.1550579 0.3203267 0.3203267 0.3909345 0.3909345 0.4680769 0.4680769 0.4893322 0.4893322 0.5131828 0.5131828 0.5305132 0.5305132 0.5371624 0.5371624 0.6846171 0.6846171 0.8299953 0.8299953 0.8958537 0.8958537 0.9088121 0.9088121 1.1045974 1.1045974 1.1816476 1.1816476 1.2332600 1.2332600 1.3345326 1.3345326 1.4734943 1.4734943 1.4930227 1.4930227 1.5714830 1.5714830 1.6328593 1.6328593 1.6476461 1.6476461 1.7041332 1.7041332 1.7078249 1.7078249 1.7688641 1.7688641 1.8793757 1.8793757 1.9195802 1.9195802 1.9797874 1.9797874 1.9832886 1.9832886 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03800 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140843 -6.5140843 -6.5140779 -6.5140779 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045638 -6.5045638 -6.5045346 -6.5045346 -5.7619198 -5.7619198 -3.3037209 -3.3037209 -3.2772254 -3.2772254 -3.2565184 -3.2565184 -1.5160336 -1.5160336 -1.5101754 -1.5101754 -1.5084885 -1.5084885 -1.5053629 -1.5053629 -1.5031138 -1.5031138 -1.5030027 -1.5030027 -1.5016101 -1.5016101 -1.5015236 -1.5015236 -1.4988890 -1.4988890 -1.4969661 -1.4969661 -0.2115801 -0.2115801 -0.1550131 -0.1550131 0.3203603 0.3203603 0.3909317 0.3909317 0.4680930 0.4680930 0.4892739 0.4892739 0.5131289 0.5131289 0.5306495 0.5306495 0.5371523 0.5371523 0.6846230 0.6846230 0.8299872 0.8299872 0.8954838 0.8954838 0.9082715 0.9082715 1.1046790 1.1046790 1.1822656 1.1822656 1.2333090 1.2333090 1.3348604 1.3348604 1.4732755 1.4732755 1.4925508 1.4925508 1.5708315 1.5708315 1.6327735 1.6327735 1.6472291 1.6472291 1.7050219 1.7050219 1.7075275 1.7075275 1.7694568 1.7694568 1.8799009 1.8799009 1.9197592 1.9197592 1.9799495 1.9799495 1.9833231 1.9833231 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03855 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140844 -6.5140844 -6.5140780 -6.5140780 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045638 -6.5045638 -6.5045346 -6.5045346 -5.7619198 -5.7619198 -3.3037214 -3.3037214 -3.2772254 -3.2772254 -3.2565183 -3.2565183 -1.5160307 -1.5160307 -1.5101718 -1.5101718 -1.5084898 -1.5084898 -1.5053640 -1.5053640 -1.5031134 -1.5031134 -1.5030018 -1.5030018 -1.5016111 -1.5016111 -1.5015248 -1.5015248 -1.4988887 -1.4988887 -1.4969661 -1.4969661 -0.2115398 -0.2115398 -0.1549677 -0.1549677 0.3203944 0.3203944 0.3909288 0.3909288 0.4681092 0.4681092 0.4892151 0.4892151 0.5130753 0.5130753 0.5307863 0.5307863 0.5371421 0.5371421 0.6846291 0.6846291 0.8299788 0.8299788 0.8951099 0.8951099 0.9077259 0.9077259 1.1047612 1.1047612 1.1828896 1.1828896 1.2333588 1.2333588 1.3351917 1.3351917 1.4730527 1.4730527 1.4920758 1.4920758 1.5701821 1.5701821 1.6326832 1.6326832 1.6468071 1.6468071 1.7059143 1.7059143 1.7072311 1.7072311 1.7700546 1.7700546 1.8804310 1.8804310 1.9199380 1.9199380 1.9801140 1.9801140 1.9833580 1.9833580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03910 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140844 -6.5140844 -6.5140781 -6.5140781 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045638 -6.5045638 -6.5045346 -6.5045346 -5.7619198 -5.7619198 -3.3037219 -3.3037219 -3.2772253 -3.2772253 -3.2565183 -3.2565183 -1.5160278 -1.5160278 -1.5101681 -1.5101681 -1.5084911 -1.5084911 -1.5053652 -1.5053652 -1.5031131 -1.5031131 -1.5030008 -1.5030008 -1.5016121 -1.5016121 -1.5015261 -1.5015261 -1.4988884 -1.4988884 -1.4969661 -1.4969661 -0.2114990 -0.2114990 -0.1549216 -0.1549216 0.3204289 0.3204289 0.3909258 0.3909258 0.4681257 0.4681257 0.4891556 0.4891556 0.5130221 0.5130221 0.5309238 0.5309238 0.5371317 0.5371317 0.6846353 0.6846353 0.8299700 0.8299700 0.8947320 0.8947320 0.9071752 0.9071752 1.1048438 1.1048438 1.1835194 1.1835194 1.2334094 1.2334094 1.3355264 1.3355264 1.4728259 1.4728259 1.4915978 1.4915978 1.5695348 1.5695348 1.6325884 1.6325884 1.6463802 1.6463802 1.7068103 1.7068103 1.7069360 1.7069360 1.7706574 1.7706574 1.8809659 1.8809659 1.9201165 1.9201165 1.9802810 1.9802810 1.9833934 1.9833934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.03965 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140845 -6.5140845 -6.5140781 -6.5140781 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045638 -6.5045638 -6.5045346 -6.5045346 -5.7619198 -5.7619198 -3.3037224 -3.3037224 -3.2772253 -3.2772253 -3.2565182 -3.2565182 -1.5160248 -1.5160248 -1.5101643 -1.5101643 -1.5084924 -1.5084924 -1.5053664 -1.5053664 -1.5031128 -1.5031128 -1.5029999 -1.5029999 -1.5016131 -1.5016131 -1.5015274 -1.5015274 -1.4988881 -1.4988881 -1.4969661 -1.4969661 -0.2114576 -0.2114576 -0.1548749 -0.1548749 0.3204639 0.3204639 0.3909227 0.3909227 0.4681424 0.4681424 0.4890955 0.4890955 0.5129693 0.5129693 0.5310618 0.5310618 0.5371211 0.5371211 0.6846415 0.6846415 0.8299608 0.8299608 0.8943502 0.8943502 0.9066197 0.9066197 1.1049269 1.1049269 1.1841551 1.1841551 1.2334609 1.2334609 1.3358646 1.3358646 1.4725950 1.4725950 1.4911169 1.4911169 1.5688897 1.5688897 1.6324889 1.6324889 1.6459486 1.6459486 1.7066421 1.7066421 1.7077098 1.7077098 1.7712654 1.7712654 1.8815057 1.8815057 1.9202948 1.9202948 1.9804504 1.9804504 1.9834293 1.9834293 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04020 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140845 -6.5140845 -6.5140782 -6.5140782 -6.5120035 -6.5120035 -6.5116680 -6.5116680 -6.5045637 -6.5045637 -6.5045346 -6.5045346 -5.7619197 -5.7619197 -3.3037229 -3.3037229 -3.2772252 -3.2772252 -3.2565182 -3.2565182 -1.5160218 -1.5160218 -1.5101606 -1.5101606 -1.5084938 -1.5084938 -1.5053676 -1.5053676 -1.5031124 -1.5031124 -1.5029989 -1.5029989 -1.5016141 -1.5016141 -1.5015287 -1.5015287 -1.4988878 -1.4988878 -1.4969661 -1.4969661 -0.2114157 -0.2114157 -0.1548276 -0.1548276 0.3204994 0.3204994 0.3909195 0.3909195 0.4681593 0.4681593 0.4890348 0.4890348 0.5129168 0.5129168 0.5312004 0.5312004 0.5371103 0.5371103 0.6846478 0.6846478 0.8299513 0.8299513 0.8939646 0.8939646 0.9060593 0.9060593 1.1050105 1.1050105 1.1847965 1.1847965 1.2335131 1.2335131 1.3362061 1.3362061 1.4723600 1.4723600 1.4906333 1.4906333 1.5682468 1.5682468 1.6323847 1.6323847 1.6455126 1.6455126 1.7063497 1.7063497 1.7086127 1.7086127 1.7718783 1.7718783 1.8820501 1.8820501 1.9204726 1.9204726 1.9806222 1.9806222 1.9834656 1.9834656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04075 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140846 -6.5140783 -6.5140783 -6.5120034 -6.5120034 -6.5116680 -6.5116680 -6.5045637 -6.5045637 -6.5045346 -6.5045346 -5.7619197 -5.7619197 -3.3037234 -3.3037234 -3.2772252 -3.2772252 -3.2565181 -3.2565181 -1.5160188 -1.5160188 -1.5101567 -1.5101567 -1.5084951 -1.5084951 -1.5053689 -1.5053689 -1.5031121 -1.5031121 -1.5029979 -1.5029979 -1.5016152 -1.5016152 -1.5015300 -1.5015300 -1.4988875 -1.4988875 -1.4969661 -1.4969661 -0.2113731 -0.2113731 -0.1547796 -0.1547796 0.3205354 0.3205354 0.3909163 0.3909163 0.4681764 0.4681764 0.4889736 0.4889736 0.5128647 0.5128647 0.5313395 0.5313395 0.5370994 0.5370994 0.6846542 0.6846542 0.8299413 0.8299413 0.8935752 0.8935752 0.9054942 0.9054942 1.1050946 1.1050946 1.1854434 1.1854434 1.2335662 1.2335662 1.3365508 1.3365508 1.4721209 1.4721209 1.4901471 1.4901471 1.5676063 1.5676063 1.6322756 1.6322756 1.6450722 1.6450722 1.7060587 1.7060587 1.7095188 1.7095188 1.7724962 1.7724962 1.8825991 1.8825991 1.9206498 1.9206498 1.9807965 1.9807965 1.9835025 1.9835025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04130 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140846 -6.5140783 -6.5140783 -6.5120034 -6.5120034 -6.5116680 -6.5116680 -6.5045637 -6.5045637 -6.5045346 -6.5045346 -5.7619197 -5.7619197 -3.3037240 -3.3037240 -3.2772251 -3.2772251 -3.2565181 -3.2565181 -1.5160157 -1.5160157 -1.5101528 -1.5101528 -1.5084965 -1.5084965 -1.5053701 -1.5053701 -1.5031118 -1.5031118 -1.5029969 -1.5029969 -1.5016162 -1.5016162 -1.5015313 -1.5015313 -1.4988872 -1.4988872 -1.4969661 -1.4969661 -0.2113300 -0.2113300 -0.1547309 -0.1547309 0.3205719 0.3205719 0.3909130 0.3909130 0.4681938 0.4681938 0.4889117 0.4889117 0.5128130 0.5128130 0.5314791 0.5314791 0.5370883 0.5370883 0.6846606 0.6846606 0.8299310 0.8299310 0.8931821 0.8931821 0.9049243 0.9049243 1.1051790 1.1051790 1.1860959 1.1860959 1.2336201 1.2336201 1.3368987 1.3368987 1.4718776 1.4718776 1.4896583 1.4896583 1.5669683 1.5669683 1.6321617 1.6321617 1.6446276 1.6446276 1.7057692 1.7057692 1.7104280 1.7104280 1.7731190 1.7731190 1.8831526 1.8831526 1.9208265 1.9208265 1.9809731 1.9809731 1.9835399 1.9835399 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2426.629 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.04185 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140784 -6.5140784 -6.5120034 -6.5120034 -6.5116680 -6.5116680 -6.5045637 -6.5045637 -6.5045346 -6.5045346 -5.7619196 -5.7619196 -3.3037245 -3.3037245 -3.2772251 -3.2772251 -3.2565180 -3.2565180 -1.5160126 -1.5160126 -1.5101488 -1.5101488 -1.5084979 -1.5084979 -1.5053714 -1.5053714 -1.5031114 -1.5031114 -1.5029958 -1.5029958 -1.5016173 -1.5016173 -1.5015326 -1.5015326 -1.4988869 -1.4988869 -1.4969660 -1.4969660 -0.2112863 -0.2112863 -0.1546816 -0.1546816 0.3206088 0.3206088 0.3909095 0.3909095 0.4682114 0.4682114 0.4888493 0.4888493 0.5127617 0.5127617 0.5316193 0.5316193 0.5370769 0.5370769 0.6846672 0.6846672 0.8299202 0.8299202 0.8927853 0.8927853 0.9043500 0.9043500 1.1052639 1.1052639 1.1867538 1.1867538 1.2336749 1.2336749 1.3372498 1.3372498 1.4716303 1.4716303 1.4891672 1.4891672 1.5663327 1.5663327 1.6320427 1.6320427 1.6441789 1.6441789 1.7054813 1.7054813 1.7113402 1.7113402 1.7737468 1.7737468 1.8837105 1.8837105 1.9210025 1.9210025 1.9811520 1.9811520 1.9835778 1.9835778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04240 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140847 -6.5140847 -6.5140785 -6.5140785 -6.5120034 -6.5120034 -6.5116680 -6.5116680 -6.5045636 -6.5045636 -6.5045346 -6.5045346 -5.7619196 -5.7619196 -3.3037251 -3.3037251 -3.2772250 -3.2772250 -3.2565180 -3.2565180 -1.5160094 -1.5160094 -1.5101448 -1.5101448 -1.5084993 -1.5084993 -1.5053727 -1.5053727 -1.5031110 -1.5031110 -1.5029948 -1.5029948 -1.5016184 -1.5016184 -1.5015340 -1.5015340 -1.4988865 -1.4988865 -1.4969660 -1.4969660 -0.2112420 -0.2112420 -0.1546316 -0.1546316 0.3206463 0.3206463 0.3909060 0.3909060 0.4682292 0.4682292 0.4887863 0.4887863 0.5127108 0.5127108 0.5317599 0.5317599 0.5370654 0.5370654 0.6846738 0.6846738 0.8299089 0.8299089 0.8923849 0.8923849 0.9037711 0.9037711 1.1053492 1.1053492 1.1874170 1.1874170 1.2337305 1.2337305 1.3376039 1.3376039 1.4713787 1.4713787 1.4886739 1.4886739 1.5656997 1.5656997 1.6319187 1.6319187 1.6437263 1.6437263 1.7051952 1.7051952 1.7122553 1.7122553 1.7743794 1.7743794 1.8842728 1.8842728 1.9211777 1.9211777 1.9813333 1.9813333 1.9836162 1.9836162 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04295 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140848 -6.5140848 -6.5140785 -6.5140785 -6.5120034 -6.5120034 -6.5116680 -6.5116680 -6.5045636 -6.5045636 -6.5045346 -6.5045346 -5.7619196 -5.7619196 -3.3037256 -3.3037256 -3.2772250 -3.2772250 -3.2565180 -3.2565180 -1.5160062 -1.5160062 -1.5101408 -1.5101408 -1.5085007 -1.5085007 -1.5053740 -1.5053740 -1.5031107 -1.5031107 -1.5029937 -1.5029937 -1.5016194 -1.5016194 -1.5015353 -1.5015353 -1.4988862 -1.4988862 -1.4969660 -1.4969660 -0.2111972 -0.2111972 -0.1545810 -0.1545810 0.3206842 0.3206842 0.3909025 0.3909025 0.4682473 0.4682473 0.4887228 0.4887228 0.5126602 0.5126602 0.5319010 0.5319010 0.5370537 0.5370537 0.6846805 0.6846805 0.8298972 0.8298972 0.8919810 0.8919810 0.9031877 0.9031877 1.1054348 1.1054348 1.1880854 1.1880854 1.2337870 1.2337870 1.3379610 1.3379610 1.4711230 1.4711230 1.4881784 1.4881784 1.5650694 1.5650694 1.6317896 1.6317896 1.6432699 1.6432699 1.7049108 1.7049108 1.7131732 1.7131732 1.7750170 1.7750170 1.8848394 1.8848394 1.9213521 1.9213521 1.9815169 1.9815169 1.9836551 1.9836551 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04350 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140828 -6.5140828 -6.5140760 -6.5140760 -6.5120025 -6.5120025 -6.5116666 -6.5116666 -6.5045608 -6.5045608 -6.5045333 -6.5045333 -5.7619195 -5.7619195 -3.3037254 -3.3037254 -3.2772248 -3.2772248 -3.2565170 -3.2565170 -1.5160003 -1.5160003 -1.5101358 -1.5101358 -1.5084867 -1.5084867 -1.5053645 -1.5053645 -1.5030820 -1.5030820 -1.5029925 -1.5029925 -1.5015757 -1.5015757 -1.5014538 -1.5014538 -1.4988730 -1.4988730 -1.4969525 -1.4969525 -0.2111516 -0.2111516 -0.1545296 -0.1545296 0.3207247 0.3207247 0.3908997 0.3908997 0.4682680 0.4682680 0.4886681 0.4886681 0.5126211 0.5126211 0.5320448 0.5320448 0.5370438 0.5370438 0.6846917 0.6846917 0.8298858 0.8298858 0.8915753 0.8915753 0.9026044 0.9026044 1.1055210 1.1055210 1.1887601 1.1887601 1.2338458 1.2338458 1.3383285 1.3383285 1.4708764 1.4708764 1.4876896 1.4876896 1.5644466 1.5644466 1.6316795 1.6316795 1.6428242 1.6428242 1.7046611 1.7046611 1.7140981 1.7140981 1.7756663 1.7756663 1.8854234 1.8854234 1.9215304 1.9215304 1.9817207 1.9817207 1.9837088 1.9837088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04405 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140829 -6.5140829 -6.5140761 -6.5140761 -6.5120025 -6.5120025 -6.5116666 -6.5116666 -6.5045607 -6.5045607 -6.5045333 -6.5045333 -5.7619195 -5.7619195 -3.3037259 -3.3037259 -3.2772247 -3.2772247 -3.2565170 -3.2565170 -1.5159970 -1.5159970 -1.5101316 -1.5101316 -1.5084882 -1.5084882 -1.5053658 -1.5053658 -1.5030817 -1.5030817 -1.5029914 -1.5029914 -1.5015769 -1.5015769 -1.5014553 -1.5014553 -1.4988728 -1.4988728 -1.4969525 -1.4969525 -0.2111056 -0.2111056 -0.1544776 -0.1544776 0.3207635 0.3207635 0.3908960 0.3908960 0.4682865 0.4682865 0.4886034 0.4886034 0.5125714 0.5125714 0.5321868 0.5321868 0.5370317 0.5370317 0.6846985 0.6846985 0.8298731 0.8298731 0.8911644 0.8911644 0.9020125 0.9020125 1.1056073 1.1056073 1.1894386 1.1894386 1.2339041 1.2339041 1.3386913 1.3386913 1.4706122 1.4706122 1.4871903 1.4871903 1.5638216 1.5638216 1.6315400 1.6315400 1.6423606 1.6423606 1.7043802 1.7043802 1.7150213 1.7150213 1.7763134 1.7763134 1.8859981 1.8859981 1.9217028 1.9217028 1.9819086 1.9819086 1.9837487 1.9837487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04460 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140829 -6.5140829 -6.5140762 -6.5140762 -6.5120025 -6.5120025 -6.5116666 -6.5116666 -6.5045607 -6.5045607 -6.5045333 -6.5045333 -5.7619195 -5.7619195 -3.3037265 -3.3037265 -3.2772247 -3.2772247 -3.2565169 -3.2565169 -1.5159937 -1.5159937 -1.5101274 -1.5101274 -1.5084897 -1.5084897 -1.5053672 -1.5053672 -1.5030814 -1.5030814 -1.5029903 -1.5029903 -1.5015782 -1.5015782 -1.5014568 -1.5014568 -1.4988725 -1.4988725 -1.4969525 -1.4969525 -0.2110590 -0.2110590 -0.1544251 -0.1544251 0.3208029 0.3208029 0.3908921 0.3908921 0.4683052 0.4683052 0.4885382 0.4885382 0.5125221 0.5125221 0.5323292 0.5323292 0.5370194 0.5370194 0.6847055 0.6847055 0.8298599 0.8298599 0.8907501 0.8907501 0.9014163 0.9014163 1.1056939 1.1056939 1.1901221 1.1901221 1.2339633 1.2339633 1.3390569 1.3390569 1.4703438 1.4703438 1.4866894 1.4866894 1.5631994 1.5631994 1.6313952 1.6313952 1.6418937 1.6418937 1.7041013 1.7041013 1.7159470 1.7159470 1.7769653 1.7769653 1.8865768 1.8865768 1.9218742 1.9218742 1.9820988 1.9820988 1.9837890 1.9837890 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04515 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140830 -6.5140830 -6.5140763 -6.5140763 -6.5120025 -6.5120025 -6.5116666 -6.5116666 -6.5045607 -6.5045607 -6.5045333 -6.5045333 -5.7619194 -5.7619194 -3.3037271 -3.3037271 -3.2772246 -3.2772246 -3.2565169 -3.2565169 -1.5159903 -1.5159903 -1.5101231 -1.5101231 -1.5084912 -1.5084912 -1.5053685 -1.5053685 -1.5030811 -1.5030811 -1.5029892 -1.5029892 -1.5015794 -1.5015794 -1.5014582 -1.5014582 -1.4988722 -1.4988722 -1.4969525 -1.4969525 -0.2110118 -0.2110118 -0.1543718 -0.1543718 0.3208427 0.3208427 0.3908881 0.3908881 0.4683242 0.4683242 0.4884725 0.4884725 0.5124732 0.5124732 0.5324721 0.5324721 0.5370070 0.5370070 0.6847125 0.6847125 0.8298462 0.8298462 0.8903326 0.8903326 0.9008161 0.9008161 1.1057807 1.1057807 1.1908103 1.1908103 1.2340234 1.2340234 1.3394251 1.3394251 1.4700711 1.4700711 1.4861869 1.4861869 1.5625801 1.5625801 1.6312450 1.6312450 1.6414234 1.6414234 1.7038245 1.7038245 1.7168752 1.7168752 1.7776219 1.7776219 1.8871594 1.8871594 1.9220444 1.9220444 1.9822911 1.9822911 1.9838299 1.9838299 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04570 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140831 -6.5140831 -6.5140763 -6.5140763 -6.5120025 -6.5120025 -6.5116666 -6.5116666 -6.5045607 -6.5045607 -6.5045333 -6.5045333 -5.7619194 -5.7619194 -3.3037277 -3.3037277 -3.2772246 -3.2772246 -3.2565168 -3.2565168 -1.5159869 -1.5159869 -1.5101188 -1.5101188 -1.5084928 -1.5084928 -1.5053699 -1.5053699 -1.5030808 -1.5030808 -1.5029880 -1.5029880 -1.5015807 -1.5015807 -1.5014597 -1.5014597 -1.4988719 -1.4988719 -1.4969525 -1.4969525 -0.2109641 -0.2109641 -0.1543179 -0.1543179 0.3208830 0.3208830 0.3908841 0.3908841 0.4683433 0.4683433 0.4884063 0.4884063 0.5124247 0.5124247 0.5326154 0.5326154 0.5369943 0.5369943 0.6847196 0.6847196 0.8298319 0.8298319 0.8899118 0.8899118 0.9002119 0.9002119 1.1058678 1.1058678 1.1915033 1.1915033 1.2340844 1.2340844 1.3397960 1.3397960 1.4697941 1.4697941 1.4856829 1.4856829 1.5619636 1.5619636 1.6310893 1.6310893 1.6409500 1.6409500 1.7035498 1.7035498 1.7178056 1.7178056 1.7782831 1.7782831 1.8877458 1.8877458 1.9222133 1.9222133 1.9824856 1.9824856 1.9838712 1.9838712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04626 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140831 -6.5140831 -6.5140764 -6.5140764 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045607 -6.5045607 -6.5045333 -6.5045333 -5.7619194 -5.7619194 -3.3037283 -3.3037283 -3.2772245 -3.2772245 -3.2565168 -3.2565168 -1.5159835 -1.5159835 -1.5101144 -1.5101144 -1.5084943 -1.5084943 -1.5053713 -1.5053713 -1.5030805 -1.5030805 -1.5029869 -1.5029869 -1.5015820 -1.5015820 -1.5014613 -1.5014613 -1.4988717 -1.4988717 -1.4969525 -1.4969525 -0.2109158 -0.2109158 -0.1542634 -0.1542634 0.3209238 0.3209238 0.3908799 0.3908799 0.4683627 0.4683627 0.4883396 0.4883396 0.5123766 0.5123766 0.5327590 0.5327590 0.5369814 0.5369814 0.6847268 0.6847268 0.8298171 0.8298171 0.8894878 0.8894878 0.8996037 0.8996037 1.1059552 1.1059552 1.1922009 1.1922009 1.2341464 1.2341464 1.3401693 1.3401693 1.4695129 1.4695129 1.4851776 1.4851776 1.5613501 1.5613501 1.6309281 1.6309281 1.6404736 1.6404736 1.7032774 1.7032774 1.7187384 1.7187384 1.7789491 1.7789491 1.8883360 1.8883360 1.9223808 1.9223808 1.9826822 1.9826822 1.9839131 1.9839131 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04681 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140832 -6.5140832 -6.5140765 -6.5140765 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045606 -6.5045606 -6.5045333 -6.5045333 -5.7619193 -5.7619193 -3.3037289 -3.3037289 -3.2772245 -3.2772245 -3.2565167 -3.2565167 -1.5159800 -1.5159800 -1.5101100 -1.5101100 -1.5084959 -1.5084959 -1.5053727 -1.5053727 -1.5030802 -1.5030802 -1.5029857 -1.5029857 -1.5015833 -1.5015833 -1.5014628 -1.5014628 -1.4988714 -1.4988714 -1.4969526 -1.4969526 -0.2108669 -0.2108669 -0.1542082 -0.1542082 0.3209650 0.3209650 0.3908757 0.3908757 0.4683823 0.4683823 0.4882724 0.4882724 0.5123289 0.5123289 0.5329031 0.5329031 0.5369683 0.5369683 0.6847340 0.6847340 0.8298016 0.8298016 0.8890607 0.8890607 0.8989916 0.8989916 1.1060427 1.1060427 1.1929029 1.1929029 1.2342093 1.2342093 1.3405450 1.3405450 1.4692273 1.4692273 1.4846712 1.4846712 1.5607396 1.5607396 1.6307613 1.6307613 1.6399942 1.6399942 1.7030074 1.7030074 1.7196733 1.7196733 1.7796196 1.7796196 1.8889298 1.8889298 1.9225470 1.9225470 1.9828809 1.9828809 1.9839555 1.9839555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04736 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140832 -6.5140832 -6.5140766 -6.5140766 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045606 -6.5045606 -6.5045333 -6.5045333 -5.7619193 -5.7619193 -3.3037295 -3.3037295 -3.2772244 -3.2772244 -3.2565167 -3.2565167 -1.5159765 -1.5159765 -1.5101055 -1.5101055 -1.5084974 -1.5084974 -1.5053741 -1.5053741 -1.5030798 -1.5030798 -1.5029846 -1.5029846 -1.5015846 -1.5015846 -1.5014643 -1.5014643 -1.4988711 -1.4988711 -1.4969526 -1.4969526 -0.2108174 -0.2108174 -0.1541524 -0.1541524 0.3210067 0.3210067 0.3908713 0.3908713 0.4684022 0.4684022 0.4882047 0.4882047 0.5122816 0.5122816 0.5330475 0.5330475 0.5369550 0.5369550 0.6847414 0.6847414 0.8297856 0.8297856 0.8886305 0.8886305 0.8983757 0.8983757 1.1061305 1.1061305 1.1936094 1.1936094 1.2342732 1.2342732 1.3409231 1.3409231 1.4689375 1.4689375 1.4841637 1.4841637 1.5601321 1.5601321 1.6305889 1.6305889 1.6395121 1.6395121 1.7027397 1.7027397 1.7206104 1.7206104 1.7802947 1.7802947 1.8895272 1.8895272 1.9227116 1.9227116 1.9830817 1.9830817 1.9839984 1.9839984 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04791 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140833 -6.5140833 -6.5140766 -6.5140766 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045606 -6.5045606 -6.5045333 -6.5045333 -5.7619193 -5.7619193 -3.3037301 -3.3037301 -3.2772243 -3.2772243 -3.2565166 -3.2565166 -1.5159729 -1.5159729 -1.5101009 -1.5101009 -1.5084990 -1.5084990 -1.5053755 -1.5053755 -1.5030795 -1.5030795 -1.5029834 -1.5029834 -1.5015859 -1.5015859 -1.5014659 -1.5014659 -1.4988708 -1.4988708 -1.4969526 -1.4969526 -0.2107674 -0.2107674 -0.1540959 -0.1540959 0.3210490 0.3210490 0.3908668 0.3908668 0.4684222 0.4684222 0.4881366 0.4881366 0.5122347 0.5122347 0.5331923 0.5331923 0.5369415 0.5369415 0.6847488 0.6847488 0.8297689 0.8297689 0.8881974 0.8881974 0.8977561 0.8977561 1.1062185 1.1062185 1.1943202 1.1943202 1.2343381 1.2343381 1.3413034 1.3413034 1.4686433 1.4686433 1.4836553 1.4836553 1.5595276 1.5595276 1.6304108 1.6304108 1.6390273 1.6390273 1.7024744 1.7024744 1.7215495 1.7215495 1.7809744 1.7809744 1.8901282 1.8901282 1.9228746 1.9228746 1.9832844 1.9832844 1.9840419 1.9840419 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04846 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140833 -6.5140833 -6.5140767 -6.5140767 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045606 -6.5045606 -6.5045333 -6.5045333 -5.7619192 -5.7619192 -3.3037307 -3.3037307 -3.2772243 -3.2772243 -3.2565166 -3.2565166 -1.5159693 -1.5159693 -1.5100963 -1.5100963 -1.5085006 -1.5085006 -1.5053769 -1.5053769 -1.5030792 -1.5030792 -1.5029822 -1.5029822 -1.5015872 -1.5015872 -1.5014675 -1.5014675 -1.4988705 -1.4988705 -1.4969526 -1.4969526 -0.2107168 -0.2107168 -0.1540388 -0.1540388 0.3210916 0.3210916 0.3908622 0.3908622 0.4684425 0.4684425 0.4880680 0.4880680 0.5121883 0.5121883 0.5333375 0.5333375 0.5369278 0.5369278 0.6847563 0.6847563 0.8297515 0.8297515 0.8877613 0.8877613 0.8971329 0.8971329 1.1063066 1.1063066 1.1950352 1.1950352 1.2344041 1.2344041 1.3416858 1.3416858 1.4683448 1.4683448 1.4831462 1.4831462 1.5589262 1.5589262 1.6302270 1.6302270 1.6385399 1.6385399 1.7022116 1.7022116 1.7224906 1.7224906 1.7816585 1.7816585 1.8907325 1.8907325 1.9230361 1.9230361 1.9834892 1.9834892 1.9840858 1.9840858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04901 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140834 -6.5140834 -6.5140768 -6.5140768 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045605 -6.5045605 -6.5045333 -6.5045333 -5.7619192 -5.7619192 -3.3037314 -3.3037314 -3.2772242 -3.2772242 -3.2565165 -3.2565165 -1.5159657 -1.5159657 -1.5100917 -1.5100917 -1.5085022 -1.5085022 -1.5053784 -1.5053784 -1.5030788 -1.5030788 -1.5029810 -1.5029810 -1.5015886 -1.5015886 -1.5014691 -1.5014691 -1.4988702 -1.4988702 -1.4969526 -1.4969526 -0.2106656 -0.2106656 -0.1539810 -0.1539810 0.3211348 0.3211348 0.3908576 0.3908576 0.4684630 0.4684630 0.4879990 0.4879990 0.5121422 0.5121422 0.5334830 0.5334830 0.5369138 0.5369138 0.6847638 0.6847638 0.8297335 0.8297335 0.8873224 0.8873224 0.8965060 0.8965060 1.1063948 1.1063948 1.1957543 1.1957543 1.2344710 1.2344710 1.3420703 1.3420703 1.4680419 1.4680419 1.4826365 1.4826365 1.5583280 1.5583280 1.6300374 1.6300374 1.6380500 1.6380500 1.7019514 1.7019514 1.7234336 1.7234336 1.7823472 1.7823472 1.8913402 1.8913402 1.9231957 1.9231957 1.9836958 1.9836958 1.9841303 1.9841303 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.04956 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140835 -6.5140835 -6.5140769 -6.5140769 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045605 -6.5045605 -6.5045333 -6.5045333 -5.7619191 -5.7619191 -3.3037320 -3.3037320 -3.2772242 -3.2772242 -3.2565165 -3.2565165 -1.5159620 -1.5159620 -1.5100870 -1.5100870 -1.5085039 -1.5085039 -1.5053798 -1.5053798 -1.5030785 -1.5030785 -1.5029798 -1.5029798 -1.5015899 -1.5015899 -1.5014707 -1.5014707 -1.4988699 -1.4988699 -1.4969526 -1.4969526 -0.2106138 -0.2106138 -0.1539226 -0.1539226 0.3211785 0.3211785 0.3908528 0.3908528 0.4684837 0.4684837 0.4879295 0.4879295 0.5120966 0.5120966 0.5336288 0.5336288 0.5368997 0.5368997 0.6847715 0.6847715 0.8297147 0.8297147 0.8868807 0.8868807 0.8958757 0.8958757 1.1064832 1.1064832 1.1964774 1.1964774 1.2345391 1.2345391 1.3424567 1.3424567 1.4677347 1.4677347 1.4821263 1.4821263 1.5577329 1.5577329 1.6298420 1.6298420 1.6375578 1.6375578 1.7016939 1.7016939 1.7243785 1.7243785 1.7830403 1.7830403 1.8919511 1.8919511 1.9233536 1.9233536 1.9839043 1.9839043 1.9841753 1.9841753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.05011 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140835 -6.5140835 -6.5140769 -6.5140769 -6.5120024 -6.5120024 -6.5116666 -6.5116666 -6.5045605 -6.5045605 -6.5045333 -6.5045333 -5.7619191 -5.7619191 -3.3037327 -3.3037327 -3.2772241 -3.2772241 -3.2565164 -3.2565164 -1.5159583 -1.5159583 -1.5100822 -1.5100822 -1.5085055 -1.5085055 -1.5053813 -1.5053813 -1.5030781 -1.5030781 -1.5029785 -1.5029785 -1.5015913 -1.5015913 -1.5014723 -1.5014723 -1.4988696 -1.4988696 -1.4969526 -1.4969526 -0.2105614 -0.2105614 -0.1538635 -0.1538635 0.3212226 0.3212226 0.3908478 0.3908478 0.4685047 0.4685047 0.4878595 0.4878595 0.5120514 0.5120514 0.5337749 0.5337749 0.5368853 0.5368853 0.6847792 0.6847792 0.8296952 0.8296952 0.8864362 0.8864362 0.8952419 0.8952419 1.1065717 1.1065717 1.1972043 1.1972043 1.2346082 1.2346082 1.3428450 1.3428450 1.4674232 1.4674232 1.4816158 1.4816158 1.5571410 1.5571410 1.6296407 1.6296407 1.6370634 1.6370634 1.7014390 1.7014390 1.7253253 1.7253253 1.7837377 1.7837377 1.8925652 1.8925652 1.9235097 1.9235097 1.9841146 1.9841146 1.9842208 1.9842208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.05066 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140770 -6.5140770 -6.5120023 -6.5120023 -6.5116666 -6.5116666 -6.5045605 -6.5045605 -6.5045334 -6.5045334 -5.7619191 -5.7619191 -3.3037333 -3.3037333 -3.2772240 -3.2772240 -3.2565164 -3.2565164 -1.5159545 -1.5159545 -1.5100774 -1.5100774 -1.5085072 -1.5085072 -1.5053828 -1.5053828 -1.5030777 -1.5030777 -1.5029773 -1.5029773 -1.5015927 -1.5015927 -1.5014739 -1.5014739 -1.4988693 -1.4988693 -1.4969526 -1.4969526 -0.2105085 -0.2105085 -0.1538037 -0.1538037 0.3212672 0.3212672 0.3908428 0.3908428 0.4685258 0.4685258 0.4877892 0.4877892 0.5120066 0.5120066 0.5339214 0.5339214 0.5368708 0.5368708 0.6847870 0.6847870 0.8296749 0.8296749 0.8859891 0.8859891 0.8946048 0.8946048 1.1066602 1.1066602 1.1979350 1.1979350 1.2346784 1.2346784 1.3432350 1.3432350 1.4671073 1.4671073 1.4811051 1.4811051 1.5565522 1.5565522 1.6294335 1.6294335 1.6365668 1.6365668 1.7011869 1.7011869 1.7262738 1.7262738 1.7844396 1.7844396 1.8931824 1.8931824 1.9236638 1.9236638 1.9842668 1.9842668 1.9843267 1.9843267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.05121 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140840 -6.5140840 -6.5140774 -6.5140774 -6.5120041 -6.5120041 -6.5116676 -6.5116676 -6.5045623 -6.5045623 -6.5045343 -6.5045343 -5.7619191 -5.7619191 -3.3037344 -3.3037344 -3.2772251 -3.2772251 -3.2565167 -3.2565167 -1.5159573 -1.5159573 -1.5100824 -1.5100824 -1.5085259 -1.5085259 -1.5053928 -1.5053928 -1.5031196 -1.5031196 -1.5029812 -1.5029812 -1.5016019 -1.5016019 -1.5014871 -1.5014871 -1.4988974 -1.4988974 -1.4969606 -1.4969606 -0.2104550 -0.2104550 -0.1537434 -0.1537434 0.3213116 0.3213116 0.3908376 0.3908376 0.4685375 0.4685375 0.4877155 0.4877155 0.5119535 0.5119535 0.5340668 0.5340668 0.5368521 0.5368521 0.6847911 0.6847911 0.8296534 0.8296534 0.8855367 0.8855367 0.8939621 0.8939621 1.1067459 1.1067459 1.1986688 1.1986688 1.2347493 1.2347493 1.3436231 1.3436231 1.4667769 1.4667769 1.4805926 1.4805926 1.5559630 1.5559630 1.6292012 1.6292012 1.6360643 1.6360643 1.7009361 1.7009361 1.7272187 1.7272187 1.7851404 1.7851404 1.8937929 1.8937929 1.9237793 1.9237793 1.9842861 1.9842861 1.9845241 1.9845241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.05176 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140840 -6.5140840 -6.5140774 -6.5140774 -6.5120041 -6.5120041 -6.5116676 -6.5116676 -6.5045622 -6.5045622 -6.5045344 -6.5045344 -5.7619190 -5.7619190 -3.3037351 -3.3037351 -3.2772250 -3.2772250 -3.2565167 -3.2565167 -1.5159535 -1.5159535 -1.5100776 -1.5100776 -1.5085276 -1.5085276 -1.5053943 -1.5053943 -1.5031193 -1.5031193 -1.5029799 -1.5029799 -1.5016033 -1.5016033 -1.5014887 -1.5014887 -1.4988971 -1.4988971 -1.4969606 -1.4969606 -0.2104010 -0.2104010 -0.1536823 -0.1536823 0.3213572 0.3213572 0.3908323 0.3908323 0.4685590 0.4685590 0.4876443 0.4876443 0.5119096 0.5119096 0.5342138 0.5342138 0.5368370 0.5368370 0.6847990 0.6847990 0.8296316 0.8296316 0.8850845 0.8850845 0.8933185 0.8933185 1.1068346 1.1068346 1.1994068 1.1994068 1.2348218 1.2348218 1.3440162 1.3440162 1.4664523 1.4664523 1.4800820 1.4800820 1.5553807 1.5553807 1.6289820 1.6289820 1.6355637 1.6355637 1.7006898 1.7006898 1.7281705 1.7281705 1.7858508 1.7858508 1.8944160 1.8944160 1.9239292 1.9239292 1.9843331 1.9843331 1.9847396 1.9847396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05231 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140790 -6.5140790 -6.5140723 -6.5140723 -6.5120031 -6.5120031 -6.5116671 -6.5116671 -6.5045622 -6.5045622 -6.5045340 -6.5045340 -5.7619190 -5.7619190 -3.3037348 -3.3037348 -3.2772250 -3.2772250 -3.2565166 -3.2565166 -1.5158789 -1.5158789 -1.5100202 -1.5100202 -1.5084979 -1.5084979 -1.5053594 -1.5053594 -1.5031170 -1.5031170 -1.5029515 -1.5029515 -1.5015921 -1.5015921 -1.5014845 -1.5014845 -1.4988947 -1.4988947 -1.4969564 -1.4969564 -0.2103463 -0.2103463 -0.1536206 -0.1536206 0.3214036 0.3214036 0.3908273 0.3908273 0.4685815 0.4685815 0.4875739 0.4875739 0.5118718 0.5118718 0.5343619 0.5343619 0.5368236 0.5368236 0.6848100 0.6848100 0.8296099 0.8296099 0.8846318 0.8846318 0.8926736 0.8926736 1.1069240 1.1069240 1.2001523 1.2001523 1.2348963 1.2348963 1.3444466 1.3444466 1.4661261 1.4661261 1.4795732 1.4795732 1.5548196 1.5548196 1.6287760 1.6287760 1.6350747 1.6350747 1.7004544 1.7004544 1.7291843 1.7291843 1.7866750 1.7866750 1.8950540 1.8950540 1.9240806 1.9240806 1.9843881 1.9843881 1.9849862 1.9849862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05286 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140791 -6.5140791 -6.5140724 -6.5140724 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045622 -6.5045622 -6.5045341 -6.5045341 -5.7619189 -5.7619189 -3.3037355 -3.3037355 -3.2772249 -3.2772249 -3.2565165 -3.2565165 -1.5158752 -1.5158752 -1.5100153 -1.5100153 -1.5084997 -1.5084997 -1.5053610 -1.5053610 -1.5031168 -1.5031168 -1.5029502 -1.5029502 -1.5015935 -1.5015935 -1.5014861 -1.5014861 -1.4988945 -1.4988945 -1.4969565 -1.4969565 -0.2102911 -0.2102911 -0.1535583 -0.1535583 0.3214501 0.3214501 0.3908218 0.3908218 0.4686035 0.4686035 0.4875019 0.4875019 0.5118286 0.5118286 0.5345094 0.5345094 0.5368081 0.5368081 0.6848181 0.6848181 0.8295863 0.8295863 0.8841748 0.8841748 0.8920236 0.8920236 1.1070127 1.1070127 1.2008970 1.2008970 1.2349713 1.2349713 1.3448426 1.3448426 1.4657929 1.4657929 1.4790633 1.4790633 1.5542435 1.5542435 1.6285447 1.6285447 1.6345706 1.6345706 1.7002138 1.7002138 1.7301394 1.7301394 1.7873939 1.7873939 1.8956828 1.8956828 1.9242261 1.9242261 1.9844361 1.9844361 1.9852051 1.9852051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.05341 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140791 -6.5140791 -6.5140725 -6.5140725 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045621 -6.5045621 -6.5045341 -6.5045341 -5.7619189 -5.7619189 -3.3037362 -3.3037362 -3.2772248 -3.2772248 -3.2565165 -3.2565165 -1.5158714 -1.5158714 -1.5100104 -1.5100104 -1.5085015 -1.5085015 -1.5053626 -1.5053626 -1.5031165 -1.5031165 -1.5029489 -1.5029489 -1.5015950 -1.5015950 -1.5014878 -1.5014878 -1.4988942 -1.4988942 -1.4969565 -1.4969565 -0.2102353 -0.2102353 -0.1534953 -0.1534953 0.3214971 0.3214971 0.3908162 0.3908162 0.4686257 0.4686257 0.4874296 0.4874296 0.5117859 0.5117859 0.5346572 0.5346572 0.5367924 0.5367924 0.6848262 0.6848262 0.8295618 0.8295618 0.8837155 0.8837155 0.8913707 0.8913707 1.1071014 1.1071014 1.2016449 1.2016449 1.2350476 1.2350476 1.3452397 1.3452397 1.4654553 1.4654553 1.4785539 1.4785539 1.5536708 1.5536708 1.6283073 1.6283073 1.6340648 1.6340648 1.6999761 1.6999761 1.7310960 1.7310960 1.7881170 1.7881170 1.8963143 1.8963143 1.9243693 1.9243693 1.9844847 1.9844847 1.9854254 1.9854254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05396 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140792 -6.5140792 -6.5140726 -6.5140726 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045621 -6.5045621 -6.5045341 -6.5045341 -5.7619188 -5.7619188 -3.3037369 -3.3037369 -3.2772248 -3.2772248 -3.2565164 -3.2565164 -1.5158676 -1.5158676 -1.5100055 -1.5100055 -1.5085033 -1.5085033 -1.5053643 -1.5053643 -1.5031162 -1.5031162 -1.5029477 -1.5029477 -1.5015964 -1.5015964 -1.5014895 -1.5014895 -1.4988939 -1.4988939 -1.4969565 -1.4969565 -0.2101789 -0.2101789 -0.1534316 -0.1534316 0.3215445 0.3215445 0.3908104 0.3908104 0.4686482 0.4686482 0.4873569 0.4873569 0.5117435 0.5117435 0.5348053 0.5348053 0.5367765 0.5367765 0.6848345 0.6848345 0.8295363 0.8295363 0.8832540 0.8832540 0.8907147 0.8907147 1.1071901 1.1071901 1.2023959 1.2023959 1.2351252 1.2351252 1.3456379 1.3456379 1.4651134 1.4651134 1.4780452 1.4780452 1.5531013 1.5531013 1.6280639 1.6280639 1.6335575 1.6335575 1.6997415 1.6997415 1.7320541 1.7320541 1.7888442 1.7888442 1.8969484 1.8969484 1.9245101 1.9245101 1.9845339 1.9845339 1.9856471 1.9856471 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.05452 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140793 -6.5140793 -6.5140727 -6.5140727 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045621 -6.5045621 -6.5045341 -6.5045341 -5.7619188 -5.7619188 -3.3037376 -3.3037376 -3.2772247 -3.2772247 -3.2565164 -3.2565164 -1.5158638 -1.5158638 -1.5100005 -1.5100005 -1.5085052 -1.5085052 -1.5053659 -1.5053659 -1.5031160 -1.5031160 -1.5029464 -1.5029464 -1.5015979 -1.5015979 -1.5014912 -1.5014912 -1.4988936 -1.4988936 -1.4969565 -1.4969565 -0.2101219 -0.2101219 -0.1533673 -0.1533673 0.3215924 0.3215924 0.3908045 0.3908045 0.4686709 0.4686709 0.4872839 0.4872839 0.5117016 0.5117016 0.5349536 0.5349536 0.5367603 0.5367603 0.6848428 0.6848428 0.8295098 0.8295098 0.8827903 0.8827903 0.8900559 0.8900559 1.1072788 1.1072788 1.2031499 1.2031499 1.2352042 1.2352042 1.3460370 1.3460370 1.4647671 1.4647671 1.4775375 1.4775375 1.5525351 1.5525351 1.6278143 1.6278143 1.6330487 1.6330487 1.6995099 1.6995099 1.7330137 1.7330137 1.7895755 1.7895755 1.8975850 1.8975850 1.9246487 1.9246487 1.9845836 1.9845836 1.9858702 1.9858702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.05507 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140794 -6.5140794 -6.5140728 -6.5140728 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045621 -6.5045621 -6.5045341 -6.5045341 -5.7619188 -5.7619188 -3.3037383 -3.3037383 -3.2772246 -3.2772246 -3.2565163 -3.2565163 -1.5158599 -1.5158599 -1.5099954 -1.5099954 -1.5085070 -1.5085070 -1.5053676 -1.5053676 -1.5031157 -1.5031157 -1.5029451 -1.5029451 -1.5015994 -1.5015994 -1.5014929 -1.5014929 -1.4988933 -1.4988933 -1.4969566 -1.4969566 -0.2100644 -0.2100644 -0.1533024 -0.1533024 0.3216408 0.3216408 0.3907985 0.3907985 0.4686938 0.4686938 0.4872105 0.4872105 0.5116600 0.5116600 0.5351021 0.5351021 0.5367439 0.5367439 0.6848512 0.6848512 0.8294823 0.8294823 0.8823246 0.8823246 0.8893943 0.8893943 1.1073674 1.1073674 1.2039066 1.2039066 1.2352847 1.2352847 1.3464370 1.3464370 1.4644166 1.4644166 1.4770308 1.4770308 1.5519722 1.5519722 1.6275587 1.6275587 1.6325386 1.6325386 1.6992816 1.6992816 1.7339746 1.7339746 1.7903108 1.7903108 1.8982240 1.8982240 1.9247847 1.9247847 1.9846338 1.9846338 1.9860946 1.9860946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05562 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140794 -6.5140794 -6.5140729 -6.5140729 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045621 -6.5045621 -6.5045341 -6.5045341 -5.7619187 -5.7619187 -3.3037390 -3.3037390 -3.2772246 -3.2772246 -3.2565162 -3.2565162 -1.5158560 -1.5158560 -1.5099903 -1.5099903 -1.5085089 -1.5085089 -1.5053693 -1.5053693 -1.5031154 -1.5031154 -1.5029437 -1.5029437 -1.5016009 -1.5016009 -1.5014947 -1.5014947 -1.4988930 -1.4988930 -1.4969566 -1.4969566 -0.2100063 -0.2100063 -0.1532368 -0.1532368 0.3216896 0.3216896 0.3907923 0.3907923 0.4687169 0.4687169 0.4871367 0.4871367 0.5116189 0.5116189 0.5352509 0.5352509 0.5367273 0.5367273 0.6848596 0.6848596 0.8294538 0.8294538 0.8818569 0.8818569 0.8887299 0.8887299 1.1074559 1.1074559 1.2046661 1.2046661 1.2353666 1.2353666 1.3468376 1.3468376 1.4640617 1.4640617 1.4765253 1.4765253 1.5514126 1.5514126 1.6272969 1.6272969 1.6320272 1.6320272 1.6990563 1.6990563 1.7349368 1.7349368 1.7910502 1.7910502 1.8988654 1.8988654 1.9249184 1.9249184 1.9846847 1.9846847 1.9863201 1.9863201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05617 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140795 -6.5140795 -6.5140730 -6.5140730 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045620 -6.5045620 -6.5045341 -6.5045341 -5.7619187 -5.7619187 -3.3037398 -3.3037398 -3.2772245 -3.2772245 -3.2565162 -3.2565162 -1.5158520 -1.5158520 -1.5099851 -1.5099851 -1.5085108 -1.5085108 -1.5053710 -1.5053710 -1.5031151 -1.5031151 -1.5029424 -1.5029424 -1.5016025 -1.5016025 -1.5014964 -1.5014964 -1.4988927 -1.4988927 -1.4969566 -1.4969566 -0.2099476 -0.2099476 -0.1531705 -0.1531705 0.3217390 0.3217390 0.3907860 0.3907860 0.4687402 0.4687402 0.4870627 0.4870627 0.5115782 0.5115782 0.5353998 0.5353998 0.5367104 0.5367104 0.6848682 0.6848682 0.8294241 0.8294241 0.8813873 0.8813873 0.8880628 0.8880628 1.1075444 1.1075444 1.2054281 1.2054281 1.2354500 1.2354500 1.3472388 1.3472388 1.4637026 1.4637026 1.4760212 1.4760212 1.5508562 1.5508562 1.6270290 1.6270290 1.6315147 1.6315147 1.6988343 1.6988343 1.7359004 1.7359004 1.7917935 1.7917935 1.8995090 1.8995090 1.9250494 1.9250494 1.9847362 1.9847362 1.9865468 1.9865468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.05672 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140796 -6.5140796 -6.5140731 -6.5140731 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045620 -6.5045620 -6.5045341 -6.5045341 -5.7619186 -5.7619186 -3.3037405 -3.3037405 -3.2772244 -3.2772244 -3.2565161 -3.2565161 -1.5158480 -1.5158480 -1.5099799 -1.5099799 -1.5085127 -1.5085127 -1.5053727 -1.5053727 -1.5031148 -1.5031148 -1.5029411 -1.5029411 -1.5016040 -1.5016040 -1.5014982 -1.5014982 -1.4988924 -1.4988924 -1.4969567 -1.4969567 -0.2098883 -0.2098883 -0.1531036 -0.1531036 0.3217887 0.3217887 0.3907796 0.3907796 0.4687637 0.4687637 0.4869883 0.4869883 0.5115379 0.5115379 0.5355490 0.5355490 0.5366933 0.5366933 0.6848768 0.6848768 0.8293933 0.8293933 0.8809159 0.8809159 0.8873930 0.8873930 1.1076327 1.1076327 1.2061924 1.2061924 1.2355351 1.2355351 1.3476404 1.3476404 1.4633393 1.4633393 1.4755186 1.4755186 1.5503031 1.5503031 1.6267549 1.6267549 1.6310011 1.6310011 1.6986156 1.6986156 1.7368653 1.7368653 1.7925408 1.7925408 1.9001548 1.9001548 1.9251779 1.9251779 1.9847882 1.9847882 1.9867745 1.9867745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05727 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140797 -6.5140797 -6.5140732 -6.5140732 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045620 -6.5045620 -6.5045341 -6.5045341 -5.7619186 -5.7619186 -3.3037412 -3.3037412 -3.2772244 -3.2772244 -3.2565161 -3.2565161 -1.5158440 -1.5158440 -1.5099746 -1.5099746 -1.5085146 -1.5085146 -1.5053745 -1.5053745 -1.5031145 -1.5031145 -1.5029397 -1.5029397 -1.5016056 -1.5016056 -1.5014999 -1.5014999 -1.4988921 -1.4988921 -1.4969567 -1.4969567 -0.2098285 -0.2098285 -0.1530361 -0.1530361 0.3218390 0.3218390 0.3907730 0.3907730 0.4687875 0.4687875 0.4869136 0.4869136 0.5114979 0.5114979 0.5356983 0.5356983 0.5366760 0.5366760 0.6848854 0.6848854 0.8293613 0.8293613 0.8804427 0.8804427 0.8867207 0.8867207 1.1077209 1.1077209 1.2069591 1.2069591 1.2356218 1.2356218 1.3480422 1.3480422 1.4629716 1.4629716 1.4750177 1.4750177 1.5497532 1.5497532 1.6264747 1.6264747 1.6304866 1.6304866 1.6984001 1.6984001 1.7378314 1.7378314 1.7932919 1.7932919 1.9008027 1.9008027 1.9253038 1.9253038 1.9848409 1.9848409 1.9870032 1.9870032 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 98 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05782 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140797 -6.5140797 -6.5140733 -6.5140733 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045619 -6.5045619 -6.5045341 -6.5045341 -5.7619186 -5.7619186 -3.3037420 -3.3037420 -3.2772243 -3.2772243 -3.2565160 -3.2565160 -1.5158399 -1.5158399 -1.5099693 -1.5099693 -1.5085165 -1.5085165 -1.5053762 -1.5053762 -1.5031142 -1.5031142 -1.5029383 -1.5029383 -1.5016071 -1.5016071 -1.5015017 -1.5015017 -1.4988918 -1.4988918 -1.4969567 -1.4969567 -0.2097681 -0.2097681 -0.1529678 -0.1529678 0.3218897 0.3218897 0.3907663 0.3907663 0.4688114 0.4688114 0.4868385 0.4868385 0.5114584 0.5114584 0.5358478 0.5358478 0.5366584 0.5366584 0.6848942 0.6848942 0.8293281 0.8293281 0.8799679 0.8799679 0.8860458 0.8860458 1.1078090 1.1078090 1.2077278 1.2077278 1.2357104 1.2357104 1.3484442 1.3484442 1.4625998 1.4625998 1.4745188 1.4745188 1.5492066 1.5492066 1.6261883 1.6261883 1.6299712 1.6299712 1.6981879 1.6981879 1.7387987 1.7387987 1.7940470 1.7940470 1.9014525 1.9014525 1.9254269 1.9254269 1.9848941 1.9848941 1.9872328 1.9872328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05837 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140798 -6.5140798 -6.5140734 -6.5140734 -6.5120030 -6.5120030 -6.5116671 -6.5116671 -6.5045619 -6.5045619 -6.5045341 -6.5045341 -5.7619185 -5.7619185 -3.3037427 -3.3037427 -3.2772242 -3.2772242 -3.2565159 -3.2565159 -1.5158358 -1.5158358 -1.5099639 -1.5099639 -1.5085184 -1.5085184 -1.5053780 -1.5053780 -1.5031139 -1.5031139 -1.5029369 -1.5029369 -1.5016087 -1.5016087 -1.5015035 -1.5015035 -1.4988915 -1.4988915 -1.4969567 -1.4969567 -0.2097071 -0.2097071 -0.1528990 -0.1528990 0.3219409 0.3219409 0.3907594 0.3907594 0.4688356 0.4688356 0.4867632 0.4867632 0.5114193 0.5114193 0.5359975 0.5359975 0.5366405 0.5366405 0.6849030 0.6849030 0.8292937 0.8292937 0.8794915 0.8794915 0.8853685 0.8853685 1.1078970 1.1078970 1.2084984 1.2084984 1.2358008 1.2358008 1.3488462 1.3488462 1.4622238 1.4622238 1.4740219 1.4740219 1.5486632 1.5486632 1.6258958 1.6258958 1.6294550 1.6294550 1.6979790 1.6979790 1.7397672 1.7397672 1.7948058 1.7948058 1.9021043 1.9021043 1.9255473 1.9255473 1.9849480 1.9849480 1.9874633 1.9874633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05892 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140799 -6.5140799 -6.5140735 -6.5140735 -6.5120029 -6.5120029 -6.5116671 -6.5116671 -6.5045619 -6.5045619 -6.5045341 -6.5045341 -5.7619185 -5.7619185 -3.3037435 -3.3037435 -3.2772242 -3.2772242 -3.2565159 -3.2565159 -1.5158317 -1.5158317 -1.5099585 -1.5099585 -1.5085204 -1.5085204 -1.5053797 -1.5053797 -1.5031136 -1.5031136 -1.5029355 -1.5029355 -1.5016103 -1.5016103 -1.5015053 -1.5015053 -1.4988912 -1.4988912 -1.4969567 -1.4969567 -0.2096456 -0.2096456 -0.1528295 -0.1528295 0.3219926 0.3219926 0.3907524 0.3907524 0.4688600 0.4688600 0.4866876 0.4866876 0.5113806 0.5113806 0.5361473 0.5361473 0.5366224 0.5366224 0.6849119 0.6849119 0.8292579 0.8292579 0.8790136 0.8790136 0.8846888 0.8846888 1.1079847 1.1079847 1.2092708 1.2092708 1.2358931 1.2358931 1.3492480 1.3492480 1.4618436 1.4618436 1.4735272 1.4735272 1.5481230 1.5481230 1.6255972 1.6255972 1.6289381 1.6289381 1.6977735 1.6977735 1.7407368 1.7407368 1.7955684 1.7955684 1.9027579 1.9027579 1.9256650 1.9256650 1.9850025 1.9850025 1.9876944 1.9876944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.05947 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140800 -6.5140800 -6.5140736 -6.5140736 -6.5120029 -6.5120029 -6.5116671 -6.5116671 -6.5045619 -6.5045619 -6.5045341 -6.5045341 -5.7619184 -5.7619184 -3.3037442 -3.3037442 -3.2772241 -3.2772241 -3.2565158 -3.2565158 -1.5158275 -1.5158275 -1.5099530 -1.5099530 -1.5085223 -1.5085223 -1.5053815 -1.5053815 -1.5031132 -1.5031132 -1.5029341 -1.5029341 -1.5016119 -1.5016119 -1.5015072 -1.5015072 -1.4988908 -1.4988908 -1.4969568 -1.4969568 -0.2095834 -0.2095834 -0.1527593 -0.1527593 0.3220447 0.3220447 0.3907452 0.3907452 0.4688846 0.4688846 0.4866118 0.4866118 0.5113422 0.5113422 0.5362973 0.5362973 0.5366041 0.5366041 0.6849208 0.6849208 0.8292207 0.8292207 0.8785343 0.8785343 0.8840067 0.8840067 1.1080723 1.1080723 1.2100447 1.2100447 1.2359875 1.2359875 1.3496495 1.3496495 1.4614593 1.4614593 1.4730350 1.4730350 1.5475860 1.5475860 1.6252924 1.6252924 1.6284206 1.6284206 1.6975713 1.6975713 1.7417076 1.7417076 1.7963347 1.7963347 1.9034133 1.9034133 1.9257798 1.9257798 1.9850577 1.9850577 1.9879263 1.9879263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06002 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140801 -6.5140801 -6.5140737 -6.5140737 -6.5120029 -6.5120029 -6.5116671 -6.5116671 -6.5045618 -6.5045618 -6.5045341 -6.5045341 -5.7619184 -5.7619184 -3.3037450 -3.3037450 -3.2772240 -3.2772240 -3.2565158 -3.2565158 -1.5158232 -1.5158232 -1.5099475 -1.5099475 -1.5085243 -1.5085243 -1.5053833 -1.5053833 -1.5031129 -1.5031129 -1.5029327 -1.5029327 -1.5016135 -1.5016135 -1.5015090 -1.5015090 -1.4988905 -1.4988905 -1.4969568 -1.4969568 -0.2095207 -0.2095207 -0.1526885 -0.1526885 0.3220973 0.3220973 0.3907379 0.3907379 0.4689095 0.4689095 0.4865356 0.4865356 0.5113043 0.5113043 0.5364474 0.5364474 0.5365855 0.5365855 0.6849299 0.6849299 0.8291821 0.8291821 0.8780538 0.8780538 0.8833224 0.8833224 1.1081597 1.1081597 1.2108200 1.2108200 1.2360841 1.2360841 1.3500505 1.3500505 1.4610708 1.4610708 1.4725454 1.4725454 1.5470522 1.5470522 1.6249815 1.6249815 1.6279025 1.6279025 1.6973725 1.6973725 1.7426794 1.7426794 1.7971047 1.7971047 1.9040703 1.9040703 1.9258917 1.9258917 1.9851135 1.9851135 1.9881586 1.9881586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06057 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140801 -6.5140801 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116670 -6.5116670 -6.5045618 -6.5045618 -6.5045341 -6.5045341 -5.7619183 -5.7619183 -3.3037458 -3.3037458 -3.2772240 -3.2772240 -3.2565157 -3.2565157 -1.5158190 -1.5158190 -1.5099419 -1.5099419 -1.5085263 -1.5085263 -1.5053851 -1.5053851 -1.5031126 -1.5031126 -1.5029312 -1.5029312 -1.5016151 -1.5016151 -1.5015109 -1.5015109 -1.4988902 -1.4988902 -1.4969568 -1.4969568 -0.2094575 -0.2094575 -0.1526171 -0.1526171 0.3221504 0.3221504 0.3907304 0.3907304 0.4689345 0.4689345 0.4864592 0.4864592 0.5112667 0.5112667 0.5365666 0.5365666 0.5365977 0.5365977 0.6849390 0.6849390 0.8291421 0.8291421 0.8775720 0.8775720 0.8826358 0.8826358 1.1082469 1.1082469 1.2115964 1.2115964 1.2361831 1.2361831 1.3504509 1.3504509 1.4606783 1.4606783 1.4720586 1.4720586 1.5465215 1.5465215 1.6246645 1.6246645 1.6273841 1.6273841 1.6971771 1.6971771 1.7436523 1.7436523 1.7978784 1.7978784 1.9047289 1.9047289 1.9260007 1.9260007 1.9851700 1.9851700 1.9883915 1.9883915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.50000 0.06112 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140802 -6.5140802 -6.5140739 -6.5140739 -6.5120029 -6.5120029 -6.5116670 -6.5116670 -6.5045618 -6.5045618 -6.5045341 -6.5045341 -5.7619183 -5.7619183 -3.3037466 -3.3037466 -3.2772239 -3.2772239 -3.2565156 -3.2565156 -1.5158147 -1.5158147 -1.5099363 -1.5099363 -1.5085283 -1.5085283 -1.5053870 -1.5053870 -1.5031123 -1.5031123 -1.5029297 -1.5029297 -1.5016167 -1.5016167 -1.5015127 -1.5015127 -1.4988898 -1.4988898 -1.4969568 -1.4969568 -0.2093936 -0.2093936 -0.1525450 -0.1525450 0.3222039 0.3222039 0.3907228 0.3907228 0.4689597 0.4689597 0.4863825 0.4863825 0.5112296 0.5112296 0.5365475 0.5365475 0.5367480 0.5367480 0.6849481 0.6849481 0.8291005 0.8291005 0.8770891 0.8770891 0.8819471 0.8819471 1.1083339 1.1083339 1.2123738 1.2123738 1.2362845 1.2362845 1.3508504 1.3508504 1.4602818 1.4602818 1.4715748 1.4715748 1.5459939 1.5459939 1.6243414 1.6243414 1.6268653 1.6268653 1.6969852 1.6969852 1.7446262 1.7446262 1.7986556 1.7986556 1.9053890 1.9053890 1.9261068 1.9261068 1.9852272 1.9852272 1.9886247 1.9886247 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 98 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= 0.50000 0.50000 0.06167 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140803 -6.5140803 -6.5140740 -6.5140740 -6.5120029 -6.5120029 -6.5116670 -6.5116670 -6.5045617 -6.5045617 -6.5045341 -6.5045341 -5.7619183 -5.7619183 -3.3037474 -3.3037474 -3.2772238 -3.2772238 -3.2565156 -3.2565156 -1.5158103 -1.5158103 -1.5099306 -1.5099306 -1.5085303 -1.5085303 -1.5053888 -1.5053888 -1.5031119 -1.5031119 -1.5029283 -1.5029283 -1.5016183 -1.5016183 -1.5015146 -1.5015146 -1.4988895 -1.4988895 -1.4969568 -1.4969568 -0.2093292 -0.2093292 -0.1524722 -0.1524722 0.3222579 0.3222579 0.3907150 0.3907150 0.4689852 0.4689852 0.4863056 0.4863056 0.5111928 0.5111928 0.5365281 0.5365281 0.5368985 0.5368985 0.6849574 0.6849574 0.8290573 0.8290573 0.8766052 0.8766052 0.8812562 0.8812562 1.1084206 1.1084206 1.2131518 1.2131518 1.2363886 1.2363886 1.3512490 1.3512490 1.4598812 1.4598812 1.4710942 1.4710942 1.5454695 1.5454695 1.6240122 1.6240122 1.6263463 1.6263463 1.6967966 1.6967966 1.7456010 1.7456010 1.7994364 1.7994364 1.9060504 1.9060504 1.9262099 1.9262099 1.9852850 1.9852850 1.9888583 1.9888583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06222 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140804 -6.5140804 -6.5140741 -6.5140741 -6.5120029 -6.5120029 -6.5116670 -6.5116670 -6.5045617 -6.5045617 -6.5045341 -6.5045341 -5.7619182 -5.7619182 -3.3037482 -3.3037482 -3.2772237 -3.2772237 -3.2565155 -3.2565155 -1.5158059 -1.5158059 -1.5099249 -1.5099249 -1.5085323 -1.5085323 -1.5053907 -1.5053907 -1.5031116 -1.5031116 -1.5029268 -1.5029268 -1.5016200 -1.5016200 -1.5015165 -1.5015165 -1.4988891 -1.4988891 -1.4969568 -1.4969568 -0.2092642 -0.2092642 -0.1523988 -0.1523988 0.3223123 0.3223123 0.3907071 0.3907071 0.4690109 0.4690109 0.4862285 0.4862285 0.5111564 0.5111564 0.5365085 0.5365085 0.5370491 0.5370491 0.6849667 0.6849667 0.8290124 0.8290124 0.8761203 0.8761203 0.8805633 0.8805633 1.1085071 1.1085071 1.2139302 1.2139302 1.2364955 1.2364955 1.3516465 1.3516465 1.4594766 1.4594766 1.4706170 1.4706170 1.5449480 1.5449480 1.6236770 1.6236770 1.6258270 1.6258270 1.6966115 1.6966115 1.7465769 1.7465769 1.8002208 1.8002208 1.9067132 1.9067132 1.9263099 1.9263099 1.9853436 1.9853436 1.9890920 1.9890920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06278 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140805 -6.5140805 -6.5140742 -6.5140742 -6.5120029 -6.5120029 -6.5116670 -6.5116670 -6.5045617 -6.5045617 -6.5045341 -6.5045341 -5.7619182 -5.7619182 -3.3037490 -3.3037490 -3.2772237 -3.2772237 -3.2565154 -3.2565154 -1.5158015 -1.5158015 -1.5099191 -1.5099191 -1.5085344 -1.5085344 -1.5053926 -1.5053926 -1.5031112 -1.5031112 -1.5029253 -1.5029253 -1.5016217 -1.5016217 -1.5015184 -1.5015184 -1.4988888 -1.4988888 -1.4969569 -1.4969569 -0.2091986 -0.2091986 -0.1523247 -0.1523247 0.3223673 0.3223673 0.3906990 0.3906990 0.4690368 0.4690368 0.4861511 0.4861511 0.5111204 0.5111204 0.5364886 0.5364886 0.5371998 0.5371998 0.6849760 0.6849760 0.8289659 0.8289659 0.8756347 0.8756347 0.8798684 0.8798684 1.1085933 1.1085933 1.2147088 1.2147088 1.2366054 1.2366054 1.3520426 1.3520426 1.4590682 1.4590682 1.4701433 1.4701433 1.5444296 1.5444296 1.6233357 1.6233357 1.6253078 1.6253078 1.6964298 1.6964298 1.7475537 1.7475537 1.8010086 1.8010086 1.9073772 1.9073772 1.9264068 1.9264068 1.9854029 1.9854029 1.9893259 1.9893259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06333 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140805 -6.5140805 -6.5140743 -6.5140743 -6.5120028 -6.5120028 -6.5116670 -6.5116670 -6.5045617 -6.5045617 -6.5045341 -6.5045341 -5.7619181 -5.7619181 -3.3037498 -3.3037498 -3.2772236 -3.2772236 -3.2565154 -3.2565154 -1.5157971 -1.5157971 -1.5099133 -1.5099133 -1.5085364 -1.5085364 -1.5053944 -1.5053944 -1.5031109 -1.5031109 -1.5029238 -1.5029238 -1.5016233 -1.5016233 -1.5015203 -1.5015203 -1.4988884 -1.4988884 -1.4969569 -1.4969569 -0.2091325 -0.2091325 -0.1522500 -0.1522500 0.3224226 0.3224226 0.3906907 0.3906907 0.4690629 0.4690629 0.4860735 0.4860735 0.5110848 0.5110848 0.5364684 0.5364684 0.5373506 0.5373506 0.6849855 0.6849855 0.8289176 0.8289176 0.8751483 0.8751483 0.8791715 0.8791715 1.1086792 1.1086792 1.2154871 1.2154871 1.2367187 1.2367187 1.3524372 1.3524372 1.4586558 1.4586558 1.4696734 1.4696734 1.5439142 1.5439142 1.6229885 1.6229885 1.6247885 1.6247885 1.6962516 1.6962516 1.7485313 1.7485313 1.8017999 1.8017999 1.9080423 1.9080423 1.9265007 1.9265007 1.9854629 1.9854629 1.9895598 1.9895598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06388 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140806 -6.5140806 -6.5140745 -6.5140745 -6.5120028 -6.5120028 -6.5116670 -6.5116670 -6.5045616 -6.5045616 -6.5045341 -6.5045341 -5.7619181 -5.7619181 -3.3037506 -3.3037506 -3.2772235 -3.2772235 -3.2565153 -3.2565153 -1.5157926 -1.5157926 -1.5099074 -1.5099074 -1.5085385 -1.5085385 -1.5053963 -1.5053963 -1.5031105 -1.5031105 -1.5029222 -1.5029222 -1.5016250 -1.5016250 -1.5015223 -1.5015223 -1.4988880 -1.4988880 -1.4969569 -1.4969569 -0.2090657 -0.2090657 -0.1521747 -0.1521747 0.3224785 0.3224785 0.3906822 0.3906822 0.4690892 0.4690892 0.4859957 0.4859957 0.5110495 0.5110495 0.5364480 0.5364480 0.5375015 0.5375015 0.6849950 0.6849950 0.8288674 0.8288674 0.8746613 0.8746613 0.8784728 0.8784728 1.1087648 1.1087648 1.2162650 1.2162650 1.2368354 1.2368354 1.3528301 1.3528301 1.4582396 1.4582396 1.4692076 1.4692076 1.5434017 1.5434017 1.6226352 1.6226352 1.6242693 1.6242693 1.6960768 1.6960768 1.7495099 1.7495099 1.8025945 1.8025945 1.9087084 1.9087084 1.9265913 1.9265913 1.9855237 1.9855237 1.9897935 1.9897935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06443 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140807 -6.5140807 -6.5140746 -6.5140746 -6.5120028 -6.5120028 -6.5116670 -6.5116670 -6.5045616 -6.5045616 -6.5045341 -6.5045341 -5.7619180 -5.7619180 -3.3037514 -3.3037514 -3.2772234 -3.2772234 -3.2565152 -3.2565152 -1.5157881 -1.5157881 -1.5099015 -1.5099015 -1.5085406 -1.5085406 -1.5053982 -1.5053982 -1.5031102 -1.5031102 -1.5029207 -1.5029207 -1.5016267 -1.5016267 -1.5015242 -1.5015242 -1.4988877 -1.4988877 -1.4969569 -1.4969569 -0.2089984 -0.2089984 -0.1520987 -0.1520987 0.3225348 0.3225348 0.3906736 0.3906736 0.4691157 0.4691157 0.4859177 0.4859177 0.5110147 0.5110147 0.5364272 0.5364272 0.5376524 0.5376524 0.6850046 0.6850046 0.8288154 0.8288154 0.8741738 0.8741738 0.8777722 0.8777722 1.1088502 1.1088502 1.2170419 1.2170419 1.2369561 1.2369561 1.3532211 1.3532211 1.4578196 1.4578196 1.4687459 1.4687459 1.5428920 1.5428920 1.6222760 1.6222760 1.6237503 1.6237503 1.6959055 1.6959055 1.7504893 1.7504893 1.8033925 1.8033925 1.9093754 1.9093754 1.9266789 1.9266789 1.9855852 1.9855852 1.9900272 1.9900272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06498 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140808 -6.5140808 -6.5140747 -6.5140747 -6.5120028 -6.5120028 -6.5116670 -6.5116670 -6.5045616 -6.5045616 -6.5045341 -6.5045341 -5.7619180 -5.7619180 -3.3037522 -3.3037522 -3.2772234 -3.2772234 -3.2565152 -3.2565152 -1.5157835 -1.5157835 -1.5098955 -1.5098955 -1.5085427 -1.5085427 -1.5054002 -1.5054002 -1.5031098 -1.5031098 -1.5029191 -1.5029191 -1.5016284 -1.5016284 -1.5015262 -1.5015262 -1.4988873 -1.4988873 -1.4969569 -1.4969569 -0.2089306 -0.2089306 -0.1520220 -0.1520220 0.3225916 0.3225916 0.3906648 0.3906648 0.4691424 0.4691424 0.4858395 0.4858395 0.5109802 0.5109802 0.5364063 0.5364063 0.5378034 0.5378034 0.6850142 0.6850142 0.8287613 0.8287613 0.8736860 0.8736860 0.8770698 0.8770698 1.1089352 1.1089352 1.2178175 1.2178175 1.2370809 1.2370809 1.3536100 1.3536100 1.4573959 1.4573959 1.4682887 1.4682887 1.5423853 1.5423853 1.6219109 1.6219109 1.6232315 1.6232315 1.6957376 1.6957376 1.7514696 1.7514696 1.8041938 1.8041938 1.9100433 1.9100433 1.9267631 1.9267631 1.9856475 1.9856475 1.9902605 1.9902605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.50000 0.06553 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140809 -6.5140809 -6.5140748 -6.5140748 -6.5120028 -6.5120028 -6.5116670 -6.5116670 -6.5045615 -6.5045615 -6.5045341 -6.5045341 -5.7619179 -5.7619179 -3.3037531 -3.3037531 -3.2772233 -3.2772233 -3.2565151 -3.2565151 -1.5157789 -1.5157789 -1.5098895 -1.5098895 -1.5085448 -1.5085448 -1.5054021 -1.5054021 -1.5031095 -1.5031095 -1.5029176 -1.5029176 -1.5016301 -1.5016301 -1.5015282 -1.5015282 -1.4988869 -1.4988869 -1.4969569 -1.4969569 -0.2088621 -0.2088621 -0.1519447 -0.1519447 0.3226488 0.3226488 0.3906558 0.3906558 0.4691693 0.4691693 0.4857611 0.4857611 0.5109460 0.5109460 0.5363850 0.5363850 0.5379544 0.5379544 0.6850239 0.6850239 0.8287052 0.8287052 0.8731978 0.8731978 0.8763656 0.8763656 1.1090198 1.1090198 1.2185913 1.2185913 1.2372103 1.2372103 1.3539966 1.3539966 1.4569684 1.4569684 1.4678361 1.4678361 1.5418814 1.5418814 1.6215400 1.6215400 1.6227131 1.6227131 1.6955731 1.6955731 1.7524507 1.7524507 1.8049984 1.8049984 1.9107120 1.9107120 1.9268442 1.9268442 1.9857107 1.9857107 1.9904934 1.9904934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.50000 0.06608 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140809 -6.5140809 -6.5140749 -6.5140749 -6.5120028 -6.5120028 -6.5116670 -6.5116670 -6.5045615 -6.5045615 -6.5045342 -6.5045342 -5.7619179 -5.7619179 -3.3037539 -3.3037539 -3.2772232 -3.2772232 -3.2565150 -3.2565150 -1.5157742 -1.5157742 -1.5098834 -1.5098834 -1.5085469 -1.5085469 -1.5054041 -1.5054041 -1.5031091 -1.5031091 -1.5029160 -1.5029160 -1.5016319 -1.5016319 -1.5015301 -1.5015301 -1.4988865 -1.4988865 -1.4969569 -1.4969569 -0.2087931 -0.2087931 -0.1518667 -0.1518667 0.3227065 0.3227065 0.3906467 0.3906467 0.4691965 0.4691965 0.4856825 0.4856825 0.5109123 0.5109123 0.5363634 0.5363634 0.5381055 0.5381055 0.6850337 0.6850337 0.8286469 0.8286469 0.8727095 0.8727095 0.8756598 0.8756598 1.1091042 1.1091042 1.2193628 1.2193628 1.2373448 1.2373448 1.3543807 1.3543807 1.4565373 1.4565373 1.4673884 1.4673884 1.5413802 1.5413802 1.6211632 1.6211632 1.6221951 1.6221951 1.6954121 1.6954121 1.7534325 1.7534325 1.8058062 1.8058062 1.9113812 1.9113812 1.9269220 1.9269220 1.9857747 1.9857747 1.9907259 1.9907259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06663 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140810 -6.5140810 -6.5140750 -6.5140750 -6.5120028 -6.5120028 -6.5116670 -6.5116670 -6.5045615 -6.5045615 -6.5045342 -6.5045342 -5.7619178 -5.7619178 -3.3037548 -3.3037548 -3.2772231 -3.2772231 -3.2565150 -3.2565150 -1.5157696 -1.5157696 -1.5098773 -1.5098773 -1.5085491 -1.5085491 -1.5054060 -1.5054060 -1.5031087 -1.5031087 -1.5029144 -1.5029144 -1.5016336 -1.5016336 -1.5015321 -1.5015321 -1.4988861 -1.4988861 -1.4969569 -1.4969569 -0.2087235 -0.2087235 -0.1517881 -0.1517881 0.3227647 0.3227647 0.3906373 0.3906373 0.4692238 0.4692238 0.4856037 0.4856037 0.5108789 0.5108789 0.5363416 0.5363416 0.5382566 0.5382566 0.6850435 0.6850435 0.8285865 0.8285865 0.8722211 0.8722211 0.8749523 0.8749523 1.1091881 1.1091881 1.2201314 1.2201314 1.2374847 1.2374847 1.3547621 1.3547621 1.4561027 1.4561027 1.4669458 1.4669458 1.5408817 1.5408817 1.6207805 1.6207805 1.6216777 1.6216777 1.6952545 1.6952545 1.7544151 1.7544151 1.8066171 1.8066171 1.9120511 1.9120511 1.9269964 1.9269964 1.9858395 1.9858395 1.9909578 1.9909578 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 98 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= 0.50000 0.50000 0.06718 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140811 -6.5140811 -6.5140751 -6.5140751 -6.5120027 -6.5120027 -6.5116670 -6.5116670 -6.5045614 -6.5045614 -6.5045342 -6.5045342 -5.7619178 -5.7619178 -3.3037556 -3.3037556 -3.2772230 -3.2772230 -3.2565149 -3.2565149 -1.5157648 -1.5157648 -1.5098711 -1.5098711 -1.5085512 -1.5085512 -1.5054080 -1.5054080 -1.5031084 -1.5031084 -1.5029128 -1.5029128 -1.5016354 -1.5016354 -1.5015342 -1.5015342 -1.4988857 -1.4988857 -1.4969569 -1.4969569 -0.2086534 -0.2086534 -0.1517089 -0.1517089 0.3228233 0.3228233 0.3906278 0.3906278 0.4692514 0.4692514 0.4855248 0.4855248 0.5108459 0.5108459 0.5363194 0.5363194 0.5384078 0.5384078 0.6850534 0.6850534 0.8285237 0.8285237 0.8717328 0.8717328 0.8742432 0.8742432 1.1092717 1.1092717 1.2208966 1.2208966 1.2376307 1.2376307 1.3551406 1.3551406 1.4556645 1.4556645 1.4665085 1.4665085 1.5403859 1.5403859 1.6203922 1.6203922 1.6211608 1.6211608 1.6951003 1.6951003 1.7553985 1.7553985 1.8074312 1.8074312 1.9127213 1.9127213 1.9270676 1.9270676 1.9859052 1.9859052 1.9911890 1.9911890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06773 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140812 -6.5140812 -6.5140752 -6.5140752 -6.5120027 -6.5120027 -6.5116670 -6.5116670 -6.5045614 -6.5045614 -6.5045342 -6.5045342 -5.7619177 -5.7619177 -3.3037565 -3.3037565 -3.2772230 -3.2772230 -3.2565148 -3.2565148 -1.5157601 -1.5157601 -1.5098649 -1.5098649 -1.5085534 -1.5085534 -1.5054100 -1.5054100 -1.5031080 -1.5031080 -1.5029111 -1.5029111 -1.5016371 -1.5016371 -1.5015362 -1.5015362 -1.4988853 -1.4988853 -1.4969569 -1.4969569 -0.2085826 -0.2085826 -0.1516290 -0.1516290 0.3228824 0.3228824 0.3906181 0.3906181 0.4692792 0.4692792 0.4854458 0.4854458 0.5108132 0.5108132 0.5362970 0.5362970 0.5385589 0.5385589 0.6850633 0.6850633 0.8284585 0.8284585 0.8712447 0.8712447 0.8735326 0.8735326 1.1093549 1.1093549 1.2216575 1.2216575 1.2377834 1.2377834 1.3555160 1.3555160 1.4552228 1.4552228 1.4660768 1.4660768 1.5398927 1.5398927 1.6199981 1.6199981 1.6206446 1.6206446 1.6949496 1.6949496 1.7563826 1.7563826 1.8082484 1.8082484 1.9133920 1.9133920 1.9271353 1.9271353 1.9859718 1.9859718 1.9914195 1.9914195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06828 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140813 -6.5140813 -6.5140754 -6.5140754 -6.5120027 -6.5120027 -6.5116670 -6.5116670 -6.5045614 -6.5045614 -6.5045342 -6.5045342 -5.7619177 -5.7619177 -3.3037574 -3.3037574 -3.2772229 -3.2772229 -3.2565147 -3.2565147 -1.5157553 -1.5157553 -1.5098586 -1.5098586 -1.5085556 -1.5085556 -1.5054120 -1.5054120 -1.5031076 -1.5031076 -1.5029095 -1.5029095 -1.5016389 -1.5016389 -1.5015382 -1.5015382 -1.4988849 -1.4988849 -1.4969569 -1.4969569 -0.2085113 -0.2085113 -0.1515484 -0.1515484 0.3229419 0.3229419 0.3906082 0.3906082 0.4693071 0.4693071 0.4853666 0.4853666 0.5107809 0.5107809 0.5362743 0.5362743 0.5387101 0.5387101 0.6850734 0.6850734 0.8283909 0.8283909 0.8707570 0.8707570 0.8728205 0.8728205 1.1094378 1.1094378 1.2224134 1.2224134 1.2379436 1.2379436 1.3558880 1.3558880 1.4547777 1.4547777 1.4656508 1.4656508 1.5394020 1.5394020 1.6195984 1.6195984 1.6201292 1.6201292 1.6948022 1.6948022 1.7573673 1.7573673 1.8090686 1.8090686 1.9140628 1.9140628 1.9271997 1.9271997 1.9860394 1.9860394 1.9916490 1.9916490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06883 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140814 -6.5140814 -6.5140755 -6.5140755 -6.5120027 -6.5120027 -6.5116670 -6.5116670 -6.5045613 -6.5045613 -6.5045342 -6.5045342 -5.7619176 -5.7619176 -3.3037582 -3.3037582 -3.2772228 -3.2772228 -3.2565147 -3.2565147 -1.5157505 -1.5157505 -1.5098523 -1.5098523 -1.5085578 -1.5085578 -1.5054140 -1.5054140 -1.5031072 -1.5031072 -1.5029078 -1.5029078 -1.5016407 -1.5016407 -1.5015403 -1.5015403 -1.4988845 -1.4988845 -1.4969569 -1.4969569 -0.2084395 -0.2084395 -0.1514672 -0.1514672 0.3230019 0.3230019 0.3905981 0.3905981 0.4693353 0.4693353 0.4852872 0.4852872 0.5107490 0.5107490 0.5362513 0.5362513 0.5388613 0.5388613 0.6850834 0.6850834 0.8283207 0.8283207 0.8702697 0.8702697 0.8721070 0.8721070 1.1095202 1.1095202 1.2231633 1.2231633 1.2381120 1.2381120 1.3562564 1.3562564 1.4543293 1.4543293 1.4652309 1.4652309 1.5389138 1.5389138 1.6191930 1.6191930 1.6196146 1.6196146 1.6946581 1.6946581 1.7583528 1.7583528 1.8098919 1.8098919 1.9147338 1.9147338 1.9272607 1.9272607 1.9861079 1.9861079 1.9918776 1.9918776 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 98 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= 0.50000 0.50000 0.06938 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140815 -6.5140815 -6.5140756 -6.5140756 -6.5120027 -6.5120027 -6.5116670 -6.5116670 -6.5045613 -6.5045613 -6.5045342 -6.5045342 -5.7619176 -5.7619176 -3.3037591 -3.3037591 -3.2772227 -3.2772227 -3.2565146 -3.2565146 -1.5157456 -1.5157456 -1.5098459 -1.5098459 -1.5085600 -1.5085600 -1.5054161 -1.5054161 -1.5031068 -1.5031068 -1.5029062 -1.5029062 -1.5016425 -1.5016425 -1.5015423 -1.5015423 -1.4988841 -1.4988841 -1.4969569 -1.4969569 -0.2083670 -0.2083670 -0.1513854 -0.1513854 0.3230624 0.3230624 0.3905878 0.3905878 0.4693637 0.4693637 0.4852077 0.4852077 0.5107174 0.5107174 0.5362280 0.5362280 0.5390124 0.5390124 0.6850936 0.6850936 0.8282478 0.8282478 0.8697830 0.8697830 0.8713920 0.8713920 1.1096022 1.1096022 1.2239063 1.2239063 1.2382896 1.2382896 1.3566210 1.3566210 1.4538776 1.4538776 1.4648174 1.4648174 1.5384281 1.5384281 1.6187821 1.6187821 1.6191009 1.6191009 1.6945175 1.6945175 1.7593388 1.7593388 1.8107180 1.8107180 1.9154048 1.9154048 1.9273183 1.9273183 1.9861774 1.9861774 1.9921051 1.9921051 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06993 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140815 -6.5140815 -6.5140757 -6.5140757 -6.5120027 -6.5120027 -6.5116670 -6.5116670 -6.5045613 -6.5045613 -6.5045342 -6.5045342 -5.7619175 -5.7619175 -3.3037600 -3.3037600 -3.2772226 -3.2772226 -3.2565145 -3.2565145 -1.5157407 -1.5157407 -1.5098395 -1.5098395 -1.5085622 -1.5085622 -1.5054181 -1.5054181 -1.5031064 -1.5031064 -1.5029045 -1.5029045 -1.5016443 -1.5016443 -1.5015444 -1.5015444 -1.4988837 -1.4988837 -1.4969569 -1.4969569 -0.2082940 -0.2082940 -0.1513029 -0.1513029 0.3231233 0.3231233 0.3905773 0.3905773 0.4693923 0.4693923 0.4851281 0.4851281 0.5106862 0.5106862 0.5362043 0.5362043 0.5391636 0.5391636 0.6851038 0.6851038 0.8281722 0.8281722 0.8692970 0.8692970 0.8706757 0.8706757 1.1096837 1.1096837 1.2246412 1.2246412 1.2384775 1.2384775 1.3569816 1.3569816 1.4534226 1.4534226 1.4644103 1.4644103 1.5379447 1.5379447 1.6183656 1.6183656 1.6185883 1.6185883 1.6943802 1.6943802 1.7603256 1.7603256 1.8115471 1.8115471 1.9160758 1.9160758 1.9273723 1.9273723 1.9862479 1.9862479 1.9923313 1.9923313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.07048 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140816 -6.5140816 -6.5140758 -6.5140758 -6.5120027 -6.5120027 -6.5116670 -6.5116670 -6.5045612 -6.5045612 -6.5045342 -6.5045342 -5.7619175 -5.7619175 -3.3037609 -3.3037609 -3.2772226 -3.2772226 -3.2565145 -3.2565145 -1.5157358 -1.5157358 -1.5098330 -1.5098330 -1.5085645 -1.5085645 -1.5054202 -1.5054202 -1.5031060 -1.5031060 -1.5029028 -1.5029028 -1.5016461 -1.5016461 -1.5015465 -1.5015465 -1.4988833 -1.4988833 -1.4969569 -1.4969569 -0.2082204 -0.2082204 -0.1512197 -0.1512197 0.3231846 0.3231846 0.3905666 0.3905666 0.4694211 0.4694211 0.4850484 0.4850484 0.5106553 0.5106553 0.5361804 0.5361804 0.5393147 0.5393147 0.6851141 0.6851141 0.8280936 0.8280936 0.8688119 0.8688119 0.8699581 0.8699581 1.1097649 1.1097649 1.2253667 1.2253667 1.2386770 1.2386770 1.3573378 1.3573378 1.4529646 1.4529646 1.4640101 1.4640101 1.5374636 1.5374636 1.6179437 1.6179437 1.6180767 1.6180767 1.6942462 1.6942462 1.7613129 1.7613129 1.8123791 1.8123791 1.9167465 1.9167465 1.9274229 1.9274229 1.9863194 1.9863194 1.9925563 1.9925563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.07104 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140817 -6.5140817 -6.5140760 -6.5140760 -6.5120026 -6.5120026 -6.5116670 -6.5116670 -6.5045612 -6.5045612 -6.5045342 -6.5045342 -5.7619174 -5.7619174 -3.3037618 -3.3037618 -3.2772225 -3.2772225 -3.2565144 -3.2565144 -1.5157308 -1.5157308 -1.5098265 -1.5098265 -1.5085667 -1.5085667 -1.5054222 -1.5054222 -1.5031056 -1.5031056 -1.5029011 -1.5029011 -1.5016479 -1.5016479 -1.5015486 -1.5015486 -1.4988829 -1.4988829 -1.4969569 -1.4969569 -0.2081462 -0.2081462 -0.1511359 -0.1511359 0.3232465 0.3232465 0.3905557 0.3905557 0.4694500 0.4694500 0.4849685 0.4849685 0.5106248 0.5106248 0.5361562 0.5361562 0.5394658 0.5394658 0.6851244 0.6851244 0.8280121 0.8280121 0.8683278 0.8683278 0.8692393 0.8692393 1.1098455 1.1098455 1.2260814 1.2260814 1.2388892 1.2388892 1.3576895 1.3576895 1.4525034 1.4525034 1.4636169 1.4636169 1.5369848 1.5369848 1.6175164 1.6175164 1.6175663 1.6175663 1.6941154 1.6941154 1.7623008 1.7623008 1.8132138 1.8132138 1.9174170 1.9174170 1.9274701 1.9274701 1.9863921 1.9863921 1.9927799 1.9927799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07159 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140818 -6.5140818 -6.5140761 -6.5140761 -6.5120026 -6.5120026 -6.5116670 -6.5116670 -6.5045611 -6.5045611 -6.5045342 -6.5045342 -5.7619174 -5.7619174 -3.3037627 -3.3037627 -3.2772224 -3.2772224 -3.2565143 -3.2565143 -1.5157258 -1.5157258 -1.5098199 -1.5098199 -1.5085690 -1.5085690 -1.5054243 -1.5054243 -1.5031052 -1.5031052 -1.5028994 -1.5028994 -1.5016497 -1.5016497 -1.5015507 -1.5015507 -1.4988825 -1.4988825 -1.4969569 -1.4969569 -0.2080715 -0.2080715 -0.1510515 -0.1510515 0.3233087 0.3233087 0.3905446 0.3905446 0.4694792 0.4694792 0.4848886 0.4848886 0.5105947 0.5105947 0.5361316 0.5361316 0.5396169 0.5396169 0.6851348 0.6851348 0.8279275 0.8279275 0.8678448 0.8678448 0.8685192 0.8685192 1.1099258 1.1099258 1.2267837 1.2267837 1.2391158 1.2391158 1.3580364 1.3580364 1.4520393 1.4520393 1.4632310 1.4632310 1.5365081 1.5365081 1.6170571 1.6170571 1.6170837 1.6170837 1.6939880 1.6939880 1.7632893 1.7632893 1.8140514 1.8140514 1.9180870 1.9180870 1.9275136 1.9275136 1.9864658 1.9864658 1.9930020 1.9930020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07214 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140819 -6.5140819 -6.5140762 -6.5140762 -6.5120026 -6.5120026 -6.5116670 -6.5116670 -6.5045611 -6.5045611 -6.5045342 -6.5045342 -5.7619173 -5.7619173 -3.3037636 -3.3037636 -3.2772223 -3.2772223 -3.2565142 -3.2565142 -1.5157207 -1.5157207 -1.5098133 -1.5098133 -1.5085713 -1.5085713 -1.5054264 -1.5054264 -1.5031048 -1.5031048 -1.5028976 -1.5028976 -1.5016516 -1.5016516 -1.5015528 -1.5015528 -1.4988820 -1.4988820 -1.4969569 -1.4969569 -0.2079962 -0.2079962 -0.1509664 -0.1509664 0.3233715 0.3233715 0.3905333 0.3905333 0.4695086 0.4695086 0.4848085 0.4848085 0.5105648 0.5105648 0.5361068 0.5361068 0.5397679 0.5397679 0.6851452 0.6851452 0.8278397 0.8278397 0.8673632 0.8673632 0.8677979 0.8677979 1.1100055 1.1100055 1.2274719 1.2274719 1.2393584 1.2393584 1.3583783 1.3583783 1.4515722 1.4515722 1.4628527 1.4628527 1.5360336 1.5360336 1.6165492 1.6165492 1.6166457 1.6166457 1.6938638 1.6938638 1.7642783 1.7642783 1.8148917 1.8148917 1.9187565 1.9187565 1.9275537 1.9275537 1.9865408 1.9865408 1.9932225 1.9932225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07269 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140820 -6.5140820 -6.5140763 -6.5140763 -6.5120026 -6.5120026 -6.5116670 -6.5116670 -6.5045611 -6.5045611 -6.5045342 -6.5045342 -5.7619173 -5.7619173 -3.3037646 -3.3037646 -3.2772222 -3.2772222 -3.2565142 -3.2565142 -1.5157156 -1.5157156 -1.5098066 -1.5098066 -1.5085736 -1.5085736 -1.5054285 -1.5054285 -1.5031044 -1.5031044 -1.5028959 -1.5028959 -1.5016534 -1.5016534 -1.5015550 -1.5015550 -1.4988816 -1.4988816 -1.4969569 -1.4969569 -0.2079203 -0.2079203 -0.1508806 -0.1508806 0.3234346 0.3234346 0.3905218 0.3905218 0.4695382 0.4695382 0.4847284 0.4847284 0.5105354 0.5105354 0.5360816 0.5360816 0.5399188 0.5399188 0.6851557 0.6851557 0.8277486 0.8277486 0.8668830 0.8668830 0.8670756 0.8670756 1.1100848 1.1100848 1.2281440 1.2281440 1.2396189 1.2396189 1.3587149 1.3587149 1.4511023 1.4511023 1.4624822 1.4624822 1.5355610 1.5355610 1.6160428 1.6160428 1.6162024 1.6162024 1.6937429 1.6937429 1.7652679 1.7652679 1.8157346 1.8157346 1.9194253 1.9194253 1.9275902 1.9275902 1.9866169 1.9866169 1.9934413 1.9934413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.07324 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140821 -6.5140821 -6.5140764 -6.5140764 -6.5120026 -6.5120026 -6.5116670 -6.5116670 -6.5045610 -6.5045610 -6.5045342 -6.5045342 -5.7619172 -5.7619172 -3.3037655 -3.3037655 -3.2772221 -3.2772221 -3.2565141 -3.2565141 -1.5157105 -1.5157105 -1.5097999 -1.5097999 -1.5085759 -1.5085759 -1.5054307 -1.5054307 -1.5031040 -1.5031040 -1.5028941 -1.5028941 -1.5016553 -1.5016553 -1.5015571 -1.5015571 -1.4988811 -1.4988811 -1.4969569 -1.4969569 -0.2078438 -0.2078438 -0.1507942 -0.1507942 0.3234983 0.3234983 0.3905101 0.3905101 0.4695680 0.4695680 0.4846482 0.4846482 0.5105062 0.5105062 0.5360561 0.5360561 0.5400697 0.5400697 0.6851663 0.6851663 0.8276540 0.8276540 0.8663521 0.8663521 0.8664044 0.8664044 1.1101635 1.1101635 1.2287980 1.2287980 1.2398991 1.2398991 1.3590459 1.3590459 1.4506297 1.4506297 1.4621198 1.4621198 1.5350905 1.5350905 1.6155378 1.6155378 1.6157540 1.6157540 1.6936251 1.6936251 1.7662579 1.7662579 1.8165802 1.8165802 1.9200934 1.9200934 1.9276231 1.9276231 1.9866943 1.9866943 1.9936583 1.9936583 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07379 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140822 -6.5140822 -6.5140766 -6.5140766 -6.5120025 -6.5120025 -6.5116670 -6.5116670 -6.5045610 -6.5045610 -6.5045342 -6.5045342 -5.7619172 -5.7619172 -3.3037664 -3.3037664 -3.2772221 -3.2772221 -3.2565140 -3.2565140 -1.5157054 -1.5157054 -1.5097931 -1.5097931 -1.5085782 -1.5085782 -1.5054328 -1.5054328 -1.5031036 -1.5031036 -1.5028923 -1.5028923 -1.5016572 -1.5016572 -1.5015593 -1.5015593 -1.4988807 -1.4988807 -1.4969569 -1.4969569 -0.2077668 -0.2077668 -0.1507072 -0.1507072 0.3235624 0.3235624 0.3904981 0.3904981 0.4695980 0.4695980 0.4845679 0.4845679 0.5104774 0.5104774 0.5360303 0.5360303 0.5402205 0.5402205 0.6851769 0.6851769 0.8275558 0.8275558 0.8656276 0.8656276 0.8659276 0.8659276 1.1102418 1.1102418 1.2294319 1.2294319 1.2402011 1.2402011 1.3593711 1.3593711 1.4501543 1.4501543 1.4617659 1.4617659 1.5346218 1.5346218 1.6150344 1.6150344 1.6153005 1.6153005 1.6935105 1.6935105 1.7672485 1.7672485 1.8174284 1.8174284 1.9207605 1.9207605 1.9276524 1.9276524 1.9867729 1.9867729 1.9938734 1.9938734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07434 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140823 -6.5140823 -6.5140767 -6.5140767 -6.5120025 -6.5120025 -6.5116670 -6.5116670 -6.5045610 -6.5045610 -6.5045342 -6.5045342 -5.7619171 -5.7619171 -3.3037674 -3.3037674 -3.2772220 -3.2772220 -3.2565139 -3.2565139 -1.5157002 -1.5157002 -1.5097863 -1.5097863 -1.5085805 -1.5085805 -1.5054349 -1.5054349 -1.5031032 -1.5031032 -1.5028906 -1.5028906 -1.5016591 -1.5016591 -1.5015614 -1.5015614 -1.4988803 -1.4988803 -1.4969569 -1.4969569 -0.2076892 -0.2076892 -0.1506195 -0.1506195 0.3236269 0.3236269 0.3904860 0.3904860 0.4696282 0.4696282 0.4844875 0.4844875 0.5104490 0.5104490 0.5360042 0.5360042 0.5403712 0.5403712 0.6851875 0.6851875 0.8274540 0.8274540 0.8649021 0.8649021 0.8654528 0.8654528 1.1103195 1.1103195 1.2300436 1.2300436 1.2405269 1.2405269 1.3596901 1.3596901 1.4496764 1.4496764 1.4614206 1.4614206 1.5341550 1.5341550 1.6145326 1.6145326 1.6148419 1.6148419 1.6933991 1.6933991 1.7682395 1.7682395 1.8182791 1.8182791 1.9214266 1.9214266 1.9276781 1.9276781 1.9868529 1.9868529 1.9940865 1.9940865 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07489 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140824 -6.5140824 -6.5140768 -6.5140768 -6.5120025 -6.5120025 -6.5116670 -6.5116670 -6.5045609 -6.5045609 -6.5045342 -6.5045342 -5.7619171 -5.7619171 -3.3037683 -3.3037683 -3.2772219 -3.2772219 -3.2565138 -3.2565138 -1.5156949 -1.5156949 -1.5097794 -1.5097794 -1.5085829 -1.5085829 -1.5054371 -1.5054371 -1.5031027 -1.5031027 -1.5028887 -1.5028887 -1.5016610 -1.5016610 -1.5015636 -1.5015636 -1.4988798 -1.4988798 -1.4969569 -1.4969569 -0.2076110 -0.2076110 -0.1505312 -0.1505312 0.3236919 0.3236919 0.3904736 0.3904736 0.4696587 0.4696587 0.4844071 0.4844071 0.5104209 0.5104209 0.5359777 0.5359777 0.5405218 0.5405218 0.6851983 0.6851983 0.8273483 0.8273483 0.8641757 0.8641757 0.8649800 0.8649800 1.1103967 1.1103967 1.2306311 1.2306311 1.2408783 1.2408783 1.3600029 1.3600029 1.4491959 1.4491959 1.4610842 1.4610842 1.5336899 1.5336899 1.6140326 1.6140326 1.6143782 1.6143782 1.6932908 1.6932908 1.7692310 1.7692310 1.8191323 1.8191323 1.9220916 1.9220916 1.9277002 1.9277002 1.9869343 1.9869343 1.9942975 1.9942975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2511.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.07544 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140824 -6.5140824 -6.5140769 -6.5140769 -6.5120025 -6.5120025 -6.5116670 -6.5116670 -6.5045609 -6.5045609 -6.5045342 -6.5045342 -5.7619170 -5.7619170 -3.3037693 -3.3037693 -3.2772218 -3.2772218 -3.2565138 -3.2565138 -1.5156897 -1.5156897 -1.5097725 -1.5097725 -1.5085852 -1.5085852 -1.5054393 -1.5054393 -1.5031023 -1.5031023 -1.5028869 -1.5028869 -1.5016629 -1.5016629 -1.5015658 -1.5015658 -1.4988793 -1.4988793 -1.4969569 -1.4969569 -0.2075323 -0.2075323 -0.1504422 -0.1504422 0.3237574 0.3237574 0.3904610 0.3904610 0.4696893 0.4696893 0.4843267 0.4843267 0.5103931 0.5103931 0.5359509 0.5359509 0.5406723 0.5406723 0.6852091 0.6852091 0.8272386 0.8272386 0.8634483 0.8634483 0.8645096 0.8645096 1.1104734 1.1104734 1.2311924 1.2311924 1.2412573 1.2412573 1.3603090 1.3603090 1.4487130 1.4487130 1.4607571 1.4607571 1.5332265 1.5332265 1.6135343 1.6135343 1.6139097 1.6139097 1.6931856 1.6931856 1.7702229 1.7702229 1.8199879 1.8199879 1.9227552 1.9227552 1.9277187 1.9277187 1.9870171 1.9870171 1.9945063 1.9945063 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 98 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)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.07599 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140825 -6.5140825 -6.5140771 -6.5140771 -6.5120025 -6.5120025 -6.5116670 -6.5116670 -6.5045608 -6.5045608 -6.5045342 -6.5045342 -5.7619170 -5.7619170 -3.3037702 -3.3037702 -3.2772217 -3.2772217 -3.2565137 -3.2565137 -1.5156844 -1.5156844 -1.5097655 -1.5097655 -1.5085876 -1.5085876 -1.5054415 -1.5054415 -1.5031019 -1.5031019 -1.5028851 -1.5028851 -1.5016648 -1.5016648 -1.5015680 -1.5015680 -1.4988789 -1.4988789 -1.4969569 -1.4969569 -0.2074530 -0.2074530 -0.1503525 -0.1503525 0.3238232 0.3238232 0.3904481 0.3904481 0.4697201 0.4697201 0.4842461 0.4842461 0.5103656 0.5103656 0.5359237 0.5359237 0.5408227 0.5408227 0.6852199 0.6852199 0.8271248 0.8271248 0.8627201 0.8627201 0.8640416 0.8640416 1.1105496 1.1105496 1.2317262 1.2317262 1.2416652 1.2416652 1.3606082 1.3606082 1.4482277 1.4482277 1.4604394 1.4604394 1.5327647 1.5327647 1.6130379 1.6130379 1.6134363 1.6134363 1.6930834 1.6930834 1.7712153 1.7712153 1.8208460 1.8208460 1.9234174 1.9234174 1.9277335 1.9277335 1.9871014 1.9871014 1.9947128 1.9947128 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07654 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140826 -6.5140826 -6.5140772 -6.5140772 -6.5120025 -6.5120025 -6.5116670 -6.5116670 -6.5045608 -6.5045608 -6.5045342 -6.5045342 -5.7619169 -5.7619169 -3.3037712 -3.3037712 -3.2772216 -3.2772216 -3.2565136 -3.2565136 -1.5156790 -1.5156790 -1.5097585 -1.5097585 -1.5085900 -1.5085900 -1.5054437 -1.5054437 -1.5031015 -1.5031015 -1.5028833 -1.5028833 -1.5016667 -1.5016667 -1.5015702 -1.5015702 -1.4988784 -1.4988784 -1.4969568 -1.4969568 -0.2073731 -0.2073731 -0.1502622 -0.1502622 0.3238896 0.3238896 0.3904350 0.3904350 0.4697511 0.4697511 0.4841656 0.4841656 0.5103385 0.5103385 0.5358963 0.5358963 0.5409730 0.5409730 0.6852308 0.6852308 0.8270068 0.8270068 0.8619910 0.8619910 0.8635762 0.8635762 1.1106252 1.1106252 1.2322311 1.2322311 1.2421031 1.2421031 1.3609003 1.3609003 1.4477403 1.4477403 1.4601315 1.4601315 1.5323044 1.5323044 1.6125434 1.6125434 1.6129580 1.6129580 1.6929842 1.6929842 1.7722080 1.7722080 1.8217064 1.8217064 1.9240780 1.9240780 1.9277446 1.9277446 1.9871873 1.9871873 1.9949170 1.9949170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07709 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140827 -6.5140827 -6.5140773 -6.5140773 -6.5120024 -6.5120024 -6.5116670 -6.5116670 -6.5045608 -6.5045608 -6.5045342 -6.5045342 -5.7619169 -5.7619169 -3.3037722 -3.3037722 -3.2772215 -3.2772215 -3.2565135 -3.2565135 -1.5156737 -1.5156737 -1.5097515 -1.5097515 -1.5085924 -1.5085924 -1.5054459 -1.5054459 -1.5031010 -1.5031010 -1.5028814 -1.5028814 -1.5016687 -1.5016687 -1.5015725 -1.5015725 -1.4988780 -1.4988780 -1.4969568 -1.4969568 -0.2072926 -0.2072926 -0.1501713 -0.1501713 0.3239564 0.3239564 0.3904217 0.3904217 0.4697822 0.4697822 0.4840850 0.4840850 0.5103117 0.5103117 0.5358684 0.5358684 0.5411232 0.5411232 0.6852417 0.6852417 0.8268844 0.8268844 0.8612611 0.8612611 0.8631136 0.8631136 1.1107002 1.1107002 1.2327066 1.2327066 1.2425716 1.2425716 1.3611849 1.3611849 1.4472506 1.4472506 1.4598337 1.4598337 1.5318456 1.5318456 1.6120510 1.6120510 1.6124750 1.6124750 1.6928881 1.6928881 1.7732011 1.7732011 1.8225691 1.8225691 1.9247369 1.9247369 1.9277521 1.9277521 1.9872748 1.9872748 1.9951187 1.9951187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07764 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140828 -6.5140828 -6.5140775 -6.5140775 -6.5120024 -6.5120024 -6.5116669 -6.5116669 -6.5045607 -6.5045607 -6.5045342 -6.5045342 -5.7619168 -5.7619168 -3.3037732 -3.3037732 -3.2772214 -3.2772214 -3.2565134 -3.2565134 -1.5156683 -1.5156683 -1.5097444 -1.5097444 -1.5085948 -1.5085948 -1.5054481 -1.5054481 -1.5031006 -1.5031006 -1.5028795 -1.5028795 -1.5016706 -1.5016706 -1.5015747 -1.5015747 -1.4988775 -1.4988775 -1.4969568 -1.4969568 -0.2072116 -0.2072116 -0.1500797 -0.1500797 0.3240236 0.3240236 0.3904082 0.3904082 0.4698136 0.4698136 0.4840044 0.4840044 0.5102852 0.5102852 0.5358403 0.5358403 0.5412732 0.5412732 0.6852527 0.6852527 0.8267574 0.8267574 0.8605305 0.8605305 0.8626541 0.8626541 1.1107747 1.1107747 1.2331525 1.2331525 1.2430707 1.2430707 1.3614617 1.3614617 1.4467589 1.4467589 1.4595463 1.4595463 1.5313881 1.5313881 1.6115606 1.6115606 1.6119874 1.6119874 1.6927949 1.6927949 1.7741946 1.7741946 1.8234340 1.8234340 1.9253939 1.9253939 1.9277559 1.9277559 1.9873639 1.9873639 1.9953179 1.9953179 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07819 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140829 -6.5140829 -6.5140776 -6.5140776 -6.5120024 -6.5120024 -6.5116669 -6.5116669 -6.5045607 -6.5045607 -6.5045342 -6.5045342 -5.7619167 -5.7619167 -3.3037742 -3.3037742 -3.2772213 -3.2772213 -3.2565134 -3.2565134 -1.5156628 -1.5156628 -1.5097372 -1.5097372 -1.5085973 -1.5085973 -1.5054504 -1.5054504 -1.5031001 -1.5031001 -1.5028777 -1.5028777 -1.5016726 -1.5016726 -1.5015769 -1.5015769 -1.4988770 -1.4988770 -1.4969568 -1.4969568 -0.2071300 -0.2071300 -0.1499875 -0.1499875 0.3240913 0.3240913 0.3903944 0.3903944 0.4698452 0.4698452 0.4839237 0.4839237 0.5102591 0.5102591 0.5358117 0.5358117 0.5414231 0.5414231 0.6852637 0.6852637 0.8266257 0.8266257 0.8597992 0.8597992 0.8621977 0.8621977 1.1108485 1.1108485 1.2335693 1.2335693 1.2435998 1.2435998 1.3617306 1.3617306 1.4462652 1.4462652 1.4592694 1.4592694 1.5309319 1.5309319 1.6110724 1.6110724 1.6114951 1.6114951 1.6927046 1.6927046 1.7751885 1.7751885 1.8243011 1.8243011 1.9260489 1.9260489 1.9277561 1.9277561 1.9874548 1.9874548 1.9955145 1.9955145 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07874 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140830 -6.5140830 -6.5140777 -6.5140777 -6.5120024 -6.5120024 -6.5116669 -6.5116669 -6.5045606 -6.5045606 -6.5045342 -6.5045342 -5.7619167 -5.7619167 -3.3037751 -3.3037751 -3.2772212 -3.2772212 -3.2565133 -3.2565133 -1.5156573 -1.5156573 -1.5097300 -1.5097300 -1.5085997 -1.5085997 -1.5054526 -1.5054526 -1.5030997 -1.5030997 -1.5028758 -1.5028758 -1.5016745 -1.5016745 -1.5015792 -1.5015792 -1.4988765 -1.4988765 -1.4969568 -1.4969568 -0.2070479 -0.2070479 -0.1498946 -0.1498946 0.3241594 0.3241594 0.3903803 0.3903803 0.4698770 0.4698770 0.4838431 0.4838431 0.5102333 0.5102333 0.5357829 0.5357829 0.5415728 0.5415728 0.6852748 0.6852748 0.8264891 0.8264891 0.8590672 0.8590672 0.8617447 0.8617447 1.1109218 1.1109218 1.2339581 1.2339581 1.2441580 1.2441580 1.3619912 1.3619912 1.4457697 1.4457697 1.4590035 1.4590035 1.5304769 1.5304769 1.6105864 1.6105864 1.6109982 1.6109982 1.6926172 1.6926172 1.7761826 1.7761826 1.8251704 1.8251704 1.9267017 1.9267017 1.9277525 1.9277525 1.9875475 1.9875475 1.9957083 1.9957083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07930 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140831 -6.5140831 -6.5140778 -6.5140778 -6.5120024 -6.5120024 -6.5116669 -6.5116669 -6.5045606 -6.5045606 -6.5045342 -6.5045342 -5.7619166 -5.7619166 -3.3037761 -3.3037761 -3.2772211 -3.2772211 -3.2565132 -3.2565132 -1.5156518 -1.5156518 -1.5097228 -1.5097228 -1.5086022 -1.5086022 -1.5054549 -1.5054549 -1.5030993 -1.5030993 -1.5028739 -1.5028739 -1.5016765 -1.5016765 -1.5015815 -1.5015815 -1.4988760 -1.4988760 -1.4969568 -1.4969568 -0.2069651 -0.2069651 -0.1498011 -0.1498011 0.3242280 0.3242280 0.3903661 0.3903661 0.4699090 0.4699090 0.4837624 0.4837624 0.5102078 0.5102078 0.5357536 0.5357536 0.5417224 0.5417224 0.6852860 0.6852860 0.8263475 0.8263475 0.8583346 0.8583346 0.8612952 0.8612952 1.1109945 1.1109945 1.2343200 1.2343200 1.2447437 1.2447437 1.3622433 1.3622433 1.4452724 1.4452724 1.4587487 1.4587487 1.5300231 1.5300231 1.6101028 1.6101028 1.6104969 1.6104969 1.6925327 1.6925327 1.7771771 1.7771771 1.8260418 1.8260418 1.9273522 1.9273522 1.9277452 1.9277452 1.9876421 1.9876421 1.9958994 1.9958994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.07985 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140832 -6.5140832 -6.5140780 -6.5140780 -6.5120023 -6.5120023 -6.5116669 -6.5116669 -6.5045605 -6.5045605 -6.5045342 -6.5045342 -5.7619166 -5.7619166 -3.3037772 -3.3037772 -3.2772211 -3.2772211 -3.2565131 -3.2565131 -1.5156463 -1.5156463 -1.5097155 -1.5097155 -1.5086046 -1.5086046 -1.5054571 -1.5054571 -1.5030988 -1.5030988 -1.5028719 -1.5028719 -1.5016785 -1.5016785 -1.5015838 -1.5015838 -1.4988755 -1.4988755 -1.4969567 -1.4969567 -0.2068818 -0.2068818 -0.1497069 -0.1497069 0.3242970 0.3242970 0.3903515 0.3903515 0.4699412 0.4699412 0.4836818 0.4836818 0.5101826 0.5101826 0.5357240 0.5357240 0.5418718 0.5418718 0.6852972 0.6852972 0.8262007 0.8262007 0.8576013 0.8576013 0.8608495 0.8608495 1.1110666 1.1110666 1.2346570 1.2346570 1.2453551 1.2453551 1.3624865 1.3624865 1.4447734 1.4447734 1.4585054 1.4585054 1.5295703 1.5295703 1.6096215 1.6096215 1.6099911 1.6099911 1.6924510 1.6924510 1.7781719 1.7781719 1.8269152 1.8269152 1.9277342 1.9277342 1.9280001 1.9280001 1.9877387 1.9877387 1.9960876 1.9960876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08040 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140833 -6.5140833 -6.5140781 -6.5140781 -6.5120023 -6.5120023 -6.5116669 -6.5116669 -6.5045605 -6.5045605 -6.5045342 -6.5045342 -5.7619165 -5.7619165 -3.3037782 -3.3037782 -3.2772210 -3.2772210 -3.2565130 -3.2565130 -1.5156407 -1.5156407 -1.5097081 -1.5097081 -1.5086071 -1.5086071 -1.5054594 -1.5054594 -1.5030984 -1.5030984 -1.5028700 -1.5028700 -1.5016805 -1.5016805 -1.5015861 -1.5015861 -1.4988751 -1.4988751 -1.4969567 -1.4969567 -0.2067980 -0.2067980 -0.1496121 -0.1496121 0.3243665 0.3243665 0.3903367 0.3903367 0.4699735 0.4699735 0.4836011 0.4836011 0.5101578 0.5101578 0.5356941 0.5356941 0.5420210 0.5420210 0.6853084 0.6853084 0.8260486 0.8260486 0.8568675 0.8568675 0.8604078 0.8604078 1.1111381 1.1111381 1.2349708 1.2349708 1.2459902 1.2459902 1.3627206 1.3627206 1.4442729 1.4442729 1.4582739 1.4582739 1.5291185 1.5291185 1.6091427 1.6091427 1.6094811 1.6094811 1.6923721 1.6923721 1.7791669 1.7791669 1.8277906 1.8277906 1.9277196 1.9277196 1.9286454 1.9286454 1.9878373 1.9878373 1.9962728 1.9962728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08095 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140834 -6.5140834 -6.5140782 -6.5140782 -6.5120023 -6.5120023 -6.5116669 -6.5116669 -6.5045605 -6.5045605 -6.5045342 -6.5045342 -5.7619165 -5.7619165 -3.3037792 -3.3037792 -3.2772209 -3.2772209 -3.2565129 -3.2565129 -1.5156351 -1.5156351 -1.5097007 -1.5097007 -1.5086096 -1.5086096 -1.5054617 -1.5054617 -1.5030979 -1.5030979 -1.5028681 -1.5028681 -1.5016825 -1.5016825 -1.5015884 -1.5015884 -1.4988746 -1.4988746 -1.4969567 -1.4969567 -0.2067135 -0.2067135 -0.1495167 -0.1495167 0.3244364 0.3244364 0.3903217 0.3903217 0.4700061 0.4700061 0.4835205 0.4835205 0.5101332 0.5101332 0.5356638 0.5356638 0.5421701 0.5421701 0.6853197 0.6853197 0.8258910 0.8258910 0.8561332 0.8561332 0.8599702 0.8599702 1.1112089 1.1112089 1.2352636 1.2352636 1.2466469 1.2466469 1.3629454 1.3629454 1.4437709 1.4437709 1.4580543 1.4580543 1.5286675 1.5286675 1.6086664 1.6086664 1.6089667 1.6089667 1.6922960 1.6922960 1.7801622 1.7801622 1.8286679 1.8286679 1.9277012 1.9277012 1.9292878 1.9292878 1.9879380 1.9879380 1.9964551 1.9964551 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08150 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140835 -6.5140835 -6.5140784 -6.5140784 -6.5120023 -6.5120023 -6.5116669 -6.5116669 -6.5045604 -6.5045604 -6.5045342 -6.5045342 -5.7619164 -5.7619164 -3.3037802 -3.3037802 -3.2772208 -3.2772208 -3.2565129 -3.2565129 -1.5156294 -1.5156294 -1.5096933 -1.5096933 -1.5086121 -1.5086121 -1.5054640 -1.5054640 -1.5030975 -1.5030975 -1.5028661 -1.5028661 -1.5016845 -1.5016845 -1.5015907 -1.5015907 -1.4988741 -1.4988741 -1.4969567 -1.4969567 -0.2066285 -0.2066285 -0.1494205 -0.1494205 0.3245067 0.3245067 0.3903064 0.3903064 0.4700388 0.4700388 0.4834398 0.4834398 0.5101090 0.5101090 0.5356331 0.5356331 0.5423189 0.5423189 0.6853310 0.6853310 0.8257277 0.8257277 0.8553984 0.8553984 0.8595369 0.8595369 1.1112791 1.1112791 1.2355372 1.2355372 1.2473232 1.2473232 1.3631605 1.3631605 1.4432675 1.4432675 1.4578471 1.4578471 1.5282174 1.5282174 1.6081928 1.6081928 1.6084481 1.6084481 1.6922226 1.6922226 1.7811578 1.7811578 1.8295472 1.8295472 1.9276790 1.9276790 1.9299273 1.9299273 1.9880409 1.9880409 1.9966343 1.9966343 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08205 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140836 -6.5140836 -6.5140785 -6.5140785 -6.5120023 -6.5120023 -6.5116669 -6.5116669 -6.5045604 -6.5045604 -6.5045342 -6.5045342 -5.7619163 -5.7619163 -3.3037812 -3.3037812 -3.2772207 -3.2772207 -3.2565128 -3.2565128 -1.5156238 -1.5156238 -1.5096858 -1.5096858 -1.5086146 -1.5086146 -1.5054664 -1.5054664 -1.5030970 -1.5030970 -1.5028641 -1.5028641 -1.5016865 -1.5016865 -1.5015930 -1.5015930 -1.4988735 -1.4988735 -1.4969567 -1.4969567 -0.2065429 -0.2065429 -0.1493238 -0.1493238 0.3245775 0.3245775 0.3902908 0.3902908 0.4700718 0.4700718 0.4833592 0.4833592 0.5100851 0.5100851 0.5356020 0.5356020 0.5424676 0.5424676 0.6853424 0.6853424 0.8255586 0.8255586 0.8546632 0.8546632 0.8591082 0.8591082 1.1113487 1.1113487 1.2357937 1.2357937 1.2480169 1.2480169 1.3633658 1.3633658 1.4427629 1.4427629 1.4576523 1.4576523 1.5277681 1.5277681 1.6077217 1.6077217 1.6079253 1.6079253 1.6921519 1.6921519 1.7821535 1.7821535 1.8304282 1.8304282 1.9276532 1.9276532 1.9305635 1.9305635 1.9881462 1.9881462 1.9968104 1.9968104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08260 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140837 -6.5140837 -6.5140786 -6.5140786 -6.5120022 -6.5120022 -6.5116669 -6.5116669 -6.5045603 -6.5045603 -6.5045342 -6.5045342 -5.7619163 -5.7619163 -3.3037823 -3.3037823 -3.2772206 -3.2772206 -3.2565127 -3.2565127 -1.5156180 -1.5156180 -1.5096782 -1.5096782 -1.5086172 -1.5086172 -1.5054687 -1.5054687 -1.5030965 -1.5030965 -1.5028622 -1.5028622 -1.5016886 -1.5016886 -1.5015953 -1.5015953 -1.4988730 -1.4988730 -1.4969566 -1.4969566 -0.2064568 -0.2064568 -0.1492264 -0.1492264 0.3246488 0.3246488 0.3902750 0.3902750 0.4701049 0.4701049 0.4832786 0.4832786 0.5100615 0.5100615 0.5355705 0.5355705 0.5426160 0.5426160 0.6853538 0.6853538 0.8253835 0.8253835 0.8539275 0.8539275 0.8586842 0.8586842 1.1114177 1.1114177 1.2360349 1.2360349 1.2487262 1.2487262 1.3635609 1.3635609 1.4422572 1.4422572 1.4574704 1.4574704 1.5273194 1.5273194 1.6072535 1.6072535 1.6073985 1.6073985 1.6920838 1.6920838 1.7831495 1.7831495 1.8313110 1.8313110 1.9276236 1.9276236 1.9311963 1.9311963 1.9882538 1.9882538 1.9969832 1.9969832 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 617.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08315 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140838 -6.5140838 -6.5140788 -6.5140788 -6.5120022 -6.5120022 -6.5116669 -6.5116669 -6.5045603 -6.5045603 -6.5045342 -6.5045342 -5.7619162 -5.7619162 -3.3037833 -3.3037833 -3.2772205 -3.2772205 -3.2565126 -3.2565126 -1.5156123 -1.5156123 -1.5096707 -1.5096707 -1.5086197 -1.5086197 -1.5054711 -1.5054711 -1.5030961 -1.5030961 -1.5028602 -1.5028602 -1.5016906 -1.5016906 -1.5015977 -1.5015977 -1.4988725 -1.4988725 -1.4969566 -1.4969566 -0.2063700 -0.2063700 -0.1491283 -0.1491283 0.3247204 0.3247204 0.3902589 0.3902589 0.4701382 0.4701382 0.4831981 0.4831981 0.5100382 0.5100382 0.5355387 0.5355387 0.5427642 0.5427642 0.6853653 0.6853653 0.8252022 0.8252022 0.8531915 0.8531915 0.8582651 0.8582651 1.1114859 1.1114859 1.2362625 1.2362625 1.2494492 1.2494492 1.3637456 1.3637456 1.4417505 1.4417505 1.4573015 1.4573015 1.5268712 1.5268712 1.6067880 1.6067880 1.6068677 1.6068677 1.6920183 1.6920183 1.7841457 1.7841457 1.8321956 1.8321956 1.9275904 1.9275904 1.9318255 1.9318255 1.9883639 1.9883639 1.9971529 1.9971529 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08370 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140839 -6.5140839 -6.5140789 -6.5140789 -6.5120022 -6.5120022 -6.5116669 -6.5116669 -6.5045602 -6.5045602 -6.5045342 -6.5045342 -5.7619162 -5.7619162 -3.3037844 -3.3037844 -3.2772204 -3.2772204 -3.2565125 -3.2565125 -1.5156065 -1.5156065 -1.5096630 -1.5096630 -1.5086223 -1.5086223 -1.5054734 -1.5054734 -1.5030956 -1.5030956 -1.5028581 -1.5028581 -1.5016926 -1.5016926 -1.5016000 -1.5016000 -1.4988720 -1.4988720 -1.4969566 -1.4969566 -0.2062828 -0.2062828 -0.1490296 -0.1490296 0.3247925 0.3247925 0.3902426 0.3902426 0.4701718 0.4701718 0.4831176 0.4831176 0.5100152 0.5100152 0.5355065 0.5355065 0.5429122 0.5429122 0.6853768 0.6853768 0.8250146 0.8250146 0.8524552 0.8524552 0.8578511 0.8578511 1.1115535 1.1115535 1.2364781 1.2364781 1.2501843 1.2501843 1.3639197 1.3639197 1.4412428 1.4412428 1.4571459 1.4571459 1.5264236 1.5264236 1.6063254 1.6063254 1.6063329 1.6063329 1.6919554 1.6919554 1.7851421 1.7851421 1.8330818 1.8330818 1.9275534 1.9275534 1.9324509 1.9324509 1.9884767 1.9884767 1.9973192 1.9973192 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08425 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140840 -6.5140840 -6.5140791 -6.5140791 -6.5120022 -6.5120022 -6.5116669 -6.5116669 -6.5045602 -6.5045602 -6.5045342 -6.5045342 -5.7619161 -5.7619161 -3.3037854 -3.3037854 -3.2772203 -3.2772203 -3.2565124 -3.2565124 -1.5156007 -1.5156007 -1.5096554 -1.5096554 -1.5086248 -1.5086248 -1.5054758 -1.5054758 -1.5030951 -1.5030951 -1.5028561 -1.5028561 -1.5016947 -1.5016947 -1.5016024 -1.5016024 -1.4988715 -1.4988715 -1.4969565 -1.4969565 -0.2061949 -0.2061949 -0.1489303 -0.1489303 0.3248651 0.3248651 0.3902259 0.3902259 0.4702055 0.4702055 0.4830371 0.4830371 0.5099926 0.5099926 0.5354739 0.5354739 0.5430599 0.5430599 0.6853884 0.6853884 0.8248205 0.8248205 0.8517185 0.8517185 0.8574425 0.8574425 1.1116205 1.1116205 1.2366830 1.2366830 1.2509300 1.2509300 1.3640829 1.3640829 1.4407344 1.4407344 1.4570039 1.4570039 1.5259763 1.5259763 1.6057943 1.6057943 1.6058657 1.6058657 1.6918951 1.6918951 1.7861386 1.7861386 1.8339695 1.8339695 1.9275127 1.9275127 1.9330724 1.9330724 1.9885921 1.9885921 1.9974822 1.9974822 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08480 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140841 -6.5140841 -6.5140792 -6.5140792 -6.5120021 -6.5120021 -6.5116669 -6.5116669 -6.5045601 -6.5045601 -6.5045342 -6.5045342 -5.7619160 -5.7619160 -3.3037865 -3.3037865 -3.2772202 -3.2772202 -3.2565123 -3.2565123 -1.5155948 -1.5155948 -1.5096476 -1.5096476 -1.5086274 -1.5086274 -1.5054782 -1.5054782 -1.5030947 -1.5030947 -1.5028541 -1.5028541 -1.5016968 -1.5016968 -1.5016048 -1.5016048 -1.4988710 -1.4988710 -1.4969565 -1.4969565 -0.2061065 -0.2061065 -0.1488303 -0.1488303 0.3249381 0.3249381 0.3902090 0.3902090 0.4702393 0.4702393 0.4829567 0.4829567 0.5099702 0.5099702 0.5354409 0.5354409 0.5432074 0.5432074 0.6853999 0.6853999 0.8246198 0.8246198 0.8509815 0.8509815 0.8570393 0.8570393 1.1116867 1.1116867 1.2368785 1.2368785 1.2516850 1.2516850 1.3642350 1.3642350 1.4402252 1.4402252 1.4568756 1.4568756 1.5255295 1.5255295 1.6052518 1.6052518 1.6054091 1.6054091 1.6918373 1.6918373 1.7871352 1.7871352 1.8348589 1.8348589 1.9274683 1.9274683 1.9336897 1.9336897 1.9887104 1.9887104 1.9976419 1.9976419 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08535 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140842 -6.5140842 -6.5140793 -6.5140793 -6.5120021 -6.5120021 -6.5116669 -6.5116669 -6.5045601 -6.5045601 -6.5045342 -6.5045342 -5.7619160 -5.7619160 -3.3037876 -3.3037876 -3.2772201 -3.2772201 -3.2565122 -3.2565122 -1.5155889 -1.5155889 -1.5096399 -1.5096399 -1.5086300 -1.5086300 -1.5054806 -1.5054806 -1.5030942 -1.5030942 -1.5028520 -1.5028520 -1.5016988 -1.5016988 -1.5016072 -1.5016072 -1.4988704 -1.4988704 -1.4969565 -1.4969565 -0.2060175 -0.2060175 -0.1487296 -0.1487296 0.3250115 0.3250115 0.3901918 0.3901918 0.4702734 0.4702734 0.4828764 0.4828764 0.5099481 0.5099481 0.5354075 0.5354075 0.5433546 0.5433546 0.6854116 0.6854116 0.8244123 0.8244123 0.8502444 0.8502444 0.8566418 0.8566418 1.1117523 1.1117523 1.2370656 1.2370656 1.2524481 1.2524481 1.3643758 1.3643758 1.4397156 1.4397156 1.4567612 1.4567612 1.5250828 1.5250828 1.6047056 1.6047056 1.6049555 1.6049555 1.6917819 1.6917819 1.7881320 1.7881320 1.8357496 1.8357496 1.9274202 1.9274202 1.9343025 1.9343025 1.9888316 1.9888316 1.9977981 1.9977981 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08590 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140843 -6.5140843 -6.5140795 -6.5140795 -6.5120021 -6.5120021 -6.5116669 -6.5116669 -6.5045600 -6.5045600 -6.5045342 -6.5045342 -5.7619159 -5.7619159 -3.3037886 -3.3037886 -3.2772200 -3.2772200 -3.2565122 -3.2565122 -1.5155830 -1.5155830 -1.5096321 -1.5096321 -1.5086326 -1.5086326 -1.5054830 -1.5054830 -1.5030937 -1.5030937 -1.5028500 -1.5028500 -1.5017009 -1.5017009 -1.5016096 -1.5016096 -1.4988699 -1.4988699 -1.4969565 -1.4969565 -0.2059279 -0.2059279 -0.1486283 -0.1486283 0.3250854 0.3250854 0.3901743 0.3901743 0.4703077 0.4703077 0.4827961 0.4827961 0.5099264 0.5099264 0.5353737 0.5353737 0.5435016 0.5435016 0.6854233 0.6854233 0.8241978 0.8241978 0.8495070 0.8495070 0.8562502 0.8562502 1.1118172 1.1118172 1.2372454 1.2372454 1.2532181 1.2532181 1.3645050 1.3645050 1.4392055 1.4392055 1.4566611 1.4566611 1.5246364 1.5246364 1.6041557 1.6041557 1.6045050 1.6045050 1.6917290 1.6917290 1.7891289 1.7891289 1.8366418 1.8366418 1.9273684 1.9273684 1.9349108 1.9349108 1.9889559 1.9889559 1.9979508 1.9979508 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08645 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140844 -6.5140844 -6.5140796 -6.5140796 -6.5120021 -6.5120021 -6.5116668 -6.5116668 -6.5045600 -6.5045600 -6.5045342 -6.5045342 -5.7619159 -5.7619159 -3.3037897 -3.3037897 -3.2772199 -3.2772199 -3.2565121 -3.2565121 -1.5155770 -1.5155770 -1.5096242 -1.5096242 -1.5086352 -1.5086352 -1.5054854 -1.5054854 -1.5030932 -1.5030932 -1.5028479 -1.5028479 -1.5017030 -1.5017030 -1.5016120 -1.5016120 -1.4988694 -1.4988694 -1.4969564 -1.4969564 -0.2058378 -0.2058378 -0.1485264 -0.1485264 0.3251596 0.3251596 0.3901566 0.3901566 0.4703421 0.4703421 0.4827159 0.4827159 0.5099049 0.5099049 0.5353395 0.5353395 0.5436482 0.5436482 0.6854350 0.6854350 0.8239763 0.8239763 0.8487695 0.8487695 0.8558647 0.8558647 1.1118814 1.1118814 1.2374187 1.2374187 1.2539941 1.2539941 1.3646226 1.3646226 1.4386951 1.4386951 1.4565753 1.4565753 1.5241901 1.5241901 1.6036022 1.6036022 1.6040577 1.6040577 1.6916785 1.6916785 1.7901259 1.7901259 1.8375354 1.8375354 1.9273130 1.9273130 1.9355142 1.9355142 1.9890834 1.9890834 1.9981001 1.9981001 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08700 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140845 -6.5140845 -6.5140798 -6.5140798 -6.5120021 -6.5120021 -6.5116668 -6.5116668 -6.5045600 -6.5045600 -6.5045342 -6.5045342 -5.7619158 -5.7619158 -3.3037908 -3.3037908 -3.2772198 -3.2772198 -3.2565120 -3.2565120 -1.5155710 -1.5155710 -1.5096163 -1.5096163 -1.5086379 -1.5086379 -1.5054878 -1.5054878 -1.5030928 -1.5030928 -1.5028458 -1.5028458 -1.5017051 -1.5017051 -1.5016144 -1.5016144 -1.4988688 -1.4988688 -1.4969564 -1.4969564 -0.2057471 -0.2057471 -0.1484238 -0.1484238 0.3252344 0.3252344 0.3901385 0.3901385 0.4703768 0.4703768 0.4826357 0.4826357 0.5098838 0.5098838 0.5353049 0.5353049 0.5437946 0.5437946 0.6854467 0.6854467 0.8237475 0.8237475 0.8480318 0.8480318 0.8554853 0.8554853 1.1119448 1.1119448 1.2375862 1.2375862 1.2547753 1.2547753 1.3647282 1.3647282 1.4381845 1.4381845 1.4565042 1.4565042 1.5237438 1.5237438 1.6030452 1.6030452 1.6036137 1.6036137 1.6916304 1.6916304 1.7911230 1.7911230 1.8384302 1.8384302 1.9272538 1.9272538 1.9361125 1.9361125 1.9892142 1.9892142 1.9982458 1.9982458 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08756 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140846 -6.5140799 -6.5140799 -6.5120020 -6.5120020 -6.5116668 -6.5116668 -6.5045599 -6.5045599 -6.5045342 -6.5045342 -5.7619157 -5.7619157 -3.3037919 -3.3037919 -3.2772197 -3.2772197 -3.2565119 -3.2565119 -1.5155650 -1.5155650 -1.5096083 -1.5096083 -1.5086405 -1.5086405 -1.5054903 -1.5054903 -1.5030923 -1.5030923 -1.5028437 -1.5028437 -1.5017072 -1.5017072 -1.5016168 -1.5016168 -1.4988683 -1.4988683 -1.4969564 -1.4969564 -0.2056558 -0.2056558 -0.1483206 -0.1483206 0.3253095 0.3253095 0.3901202 0.3901202 0.4704116 0.4704116 0.4825556 0.4825556 0.5098629 0.5098629 0.5352699 0.5352699 0.5439408 0.5439408 0.6854585 0.6854585 0.8235114 0.8235114 0.8472940 0.8472940 0.8551123 0.8551123 1.1120076 1.1120076 1.2377486 1.2377486 1.2555610 1.2555610 1.3648217 1.3648217 1.4376739 1.4376739 1.4564478 1.4564478 1.5232974 1.5232974 1.6024847 1.6024847 1.6031730 1.6031730 1.6915846 1.6915846 1.7921201 1.7921201 1.8393262 1.8393262 1.9271911 1.9271911 1.9367055 1.9367055 1.9893484 1.9893484 1.9983880 1.9983880 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08811 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140882 -6.5140882 -6.5140863 -6.5140863 -6.5120022 -6.5120022 -6.5116676 -6.5116676 -6.5045610 -6.5045610 -6.5045345 -6.5045345 -5.7619157 -5.7619157 -3.3037938 -3.3037938 -3.2772198 -3.2772198 -3.2565119 -3.2565119 -1.5156198 -1.5156198 -1.5096379 -1.5096379 -1.5086496 -1.5086496 -1.5055153 -1.5055153 -1.5030963 -1.5030963 -1.5028567 -1.5028567 -1.5017561 -1.5017561 -1.5016681 -1.5016681 -1.4988694 -1.4988694 -1.4969571 -1.4969571 -0.2055641 -0.2055641 -0.1482167 -0.1482167 0.3253844 0.3253844 0.3901012 0.3901012 0.4704446 0.4704446 0.4824752 0.4824752 0.5098343 0.5098343 0.5352269 0.5352269 0.5440843 0.5440843 0.6854691 0.6854691 0.8232651 0.8232651 0.8465552 0.8465552 0.8547457 0.8547457 1.1120684 1.1120684 1.2378979 1.2378979 1.2563427 1.2563427 1.3648975 1.3648975 1.4371615 1.4371615 1.4564053 1.4564053 1.5228446 1.5228446 1.6019010 1.6019010 1.6026836 1.6026836 1.6915146 1.6915146 1.7931082 1.7931082 1.8402075 1.8402075 1.9271158 1.9271158 1.9372850 1.9372850 1.9894268 1.9894268 1.9983842 1.9983842 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08866 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140883 -6.5140883 -6.5140864 -6.5140864 -6.5120022 -6.5120022 -6.5116676 -6.5116676 -6.5045610 -6.5045610 -6.5045345 -6.5045345 -5.7619157 -5.7619157 -3.3037949 -3.3037949 -3.2772196 -3.2772196 -3.2565118 -3.2565118 -1.5156137 -1.5156137 -1.5096299 -1.5096299 -1.5086523 -1.5086523 -1.5055178 -1.5055178 -1.5030959 -1.5030959 -1.5028546 -1.5028546 -1.5017583 -1.5017583 -1.5016707 -1.5016707 -1.4988688 -1.4988688 -1.4969570 -1.4969570 -0.2054717 -0.2054717 -0.1481122 -0.1481122 0.3254604 0.3254604 0.3900823 0.3900823 0.4704798 0.4704798 0.4823953 0.4823953 0.5098141 0.5098141 0.5351911 0.5351911 0.5442298 0.5442298 0.6854810 0.6854810 0.8230139 0.8230139 0.8458173 0.8458173 0.8543858 0.8543858 1.1121297 1.1121297 1.2380519 1.2380519 1.2571350 1.2571350 1.3649663 1.3649663 1.4366512 1.4366512 1.4563789 1.4563789 1.5223978 1.5223978 1.6013336 1.6013336 1.6022501 1.6022501 1.6914735 1.6914735 1.7941054 1.7941054 1.8411058 1.8411058 1.9270456 1.9270456 1.9378668 1.9378668 1.9895678 1.9895678 1.9985199 1.9985199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08921 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140884 -6.5140884 -6.5140866 -6.5140866 -6.5120021 -6.5120021 -6.5116675 -6.5116675 -6.5045609 -6.5045609 -6.5045345 -6.5045345 -5.7619156 -5.7619156 -3.3037960 -3.3037960 -3.2772195 -3.2772195 -3.2565117 -3.2565117 -1.5156077 -1.5156077 -1.5096219 -1.5096219 -1.5086550 -1.5086550 -1.5055203 -1.5055203 -1.5030955 -1.5030955 -1.5028525 -1.5028525 -1.5017606 -1.5017606 -1.5016734 -1.5016734 -1.4988683 -1.4988683 -1.4969570 -1.4969570 -0.2053787 -0.2053787 -0.1480071 -0.1480071 0.3255369 0.3255369 0.3900630 0.3900630 0.4705151 0.4705151 0.4823155 0.4823155 0.5097941 0.5097941 0.5351548 0.5351548 0.5443750 0.5443750 0.6854928 0.6854928 0.8227550 0.8227550 0.8450795 0.8450795 0.8540328 0.8540328 1.1121902 1.1121902 1.2382022 1.2382022 1.2579299 1.2579299 1.3650226 1.3650226 1.4361412 1.4361412 1.4563676 1.4563676 1.5219507 1.5219507 1.6007630 1.6007630 1.6018200 1.6018200 1.6914346 1.6914346 1.7951026 1.7951026 1.8420050 1.8420050 1.9269719 1.9269719 1.9384425 1.9384425 1.9897127 1.9897127 1.9986521 1.9986521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 624.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.08976 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140885 -6.5140885 -6.5140867 -6.5140867 -6.5120021 -6.5120021 -6.5116675 -6.5116675 -6.5045609 -6.5045609 -6.5045345 -6.5045345 -5.7619155 -5.7619155 -3.3037971 -3.3037971 -3.2772194 -3.2772194 -3.2565116 -3.2565116 -1.5156016 -1.5156016 -1.5096138 -1.5096138 -1.5086577 -1.5086577 -1.5055229 -1.5055229 -1.5030950 -1.5030950 -1.5028503 -1.5028503 -1.5017629 -1.5017629 -1.5016760 -1.5016760 -1.4988677 -1.4988677 -1.4969570 -1.4969570 -0.2052852 -0.2052852 -0.1479013 -0.1479013 0.3256138 0.3256138 0.3900434 0.3900434 0.4705507 0.4705507 0.4822358 0.4822358 0.5097744 0.5097744 0.5351180 0.5351180 0.5445198 0.5445198 0.6855048 0.6855048 0.8224883 0.8224883 0.8443416 0.8443416 0.8536867 0.8536867 1.1122500 1.1122500 1.2383494 1.2383494 1.2587267 1.2587267 1.3650662 1.3650662 1.4356316 1.4356316 1.4563717 1.4563717 1.5215034 1.5215034 1.6001892 1.6001892 1.6013935 1.6013935 1.6913979 1.6913979 1.7960998 1.7960998 1.8429052 1.8429052 1.9268945 1.9268945 1.9390120 1.9390120 1.9898617 1.9898617 1.9987807 1.9987807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09031 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140875 -6.5140875 -6.5140824 -6.5140824 -6.5120019 -6.5120019 -6.5116667 -6.5116667 -6.5045606 -6.5045606 -6.5045342 -6.5045342 -5.7619155 -5.7619155 -3.3037978 -3.3037978 -3.2772193 -3.2772193 -3.2565115 -3.2565115 -1.5155446 -1.5155446 -1.5095875 -1.5095875 -1.5086527 -1.5086527 -1.5054640 -1.5054640 -1.5030943 -1.5030943 -1.5028262 -1.5028262 -1.5017606 -1.5017606 -1.5016705 -1.5016705 -1.4988619 -1.4988619 -1.4969563 -1.4969563 -0.2051910 -0.2051910 -0.1477947 -0.1477947 0.3256916 0.3256916 0.3900239 0.3900239 0.4705865 0.4705865 0.4821584 0.4821584 0.5097560 0.5097560 0.5350829 0.5350829 0.5446666 0.5446666 0.6855203 0.6855203 0.8222138 0.8222138 0.8436091 0.8436091 0.8533485 0.8533485 1.1123091 1.1123091 1.2384938 1.2384938 1.2595262 1.2595262 1.3651218 1.3651218 1.4351282 1.4351282 1.4563968 1.4563968 1.5210588 1.5210588 1.5996188 1.5996188 1.6009871 1.6009871 1.6913746 1.6913746 1.7971346 1.7971346 1.8438705 1.8438705 1.9268176 1.9268176 1.9395779 1.9395779 1.9900182 1.9900182 1.9990303 1.9990303 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09086 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140876 -6.5140876 -6.5140825 -6.5140825 -6.5120019 -6.5120019 -6.5116667 -6.5116667 -6.5045605 -6.5045605 -6.5045342 -6.5045342 -5.7619154 -5.7619154 -3.3037990 -3.3037990 -3.2772192 -3.2772192 -3.2565114 -3.2565114 -1.5155386 -1.5155386 -1.5095794 -1.5095794 -1.5086555 -1.5086555 -1.5054667 -1.5054667 -1.5030938 -1.5030938 -1.5028240 -1.5028240 -1.5017628 -1.5017628 -1.5016732 -1.5016732 -1.4988614 -1.4988614 -1.4969562 -1.4969562 -0.2050963 -0.2050963 -0.1476876 -0.1476876 0.3257694 0.3257694 0.3900037 0.3900037 0.4706224 0.4706224 0.4820789 0.4820789 0.5097369 0.5097369 0.5350453 0.5350453 0.5448108 0.5448108 0.6855323 0.6855323 0.8219312 0.8219312 0.8428714 0.8428714 0.8530167 0.8530167 1.1123674 1.1123674 1.2386357 1.2386357 1.2603257 1.2603257 1.3651396 1.3651396 1.4346201 1.4346201 1.4564321 1.4564321 1.5206105 1.5206105 1.5990388 1.5990388 1.6005678 1.6005678 1.6913420 1.6913420 1.7981318 1.7981318 1.8447723 1.8447723 1.9267334 1.9267334 1.9401341 1.9401341 1.9901756 1.9901756 1.9991511 1.9991511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09141 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140878 -6.5140878 -6.5140827 -6.5140827 -6.5120018 -6.5120018 -6.5116667 -6.5116667 -6.5045605 -6.5045605 -6.5045342 -6.5045342 -5.7619153 -5.7619153 -3.3038001 -3.3038001 -3.2772190 -3.2772190 -3.2565113 -3.2565113 -1.5155325 -1.5155325 -1.5095712 -1.5095712 -1.5086583 -1.5086583 -1.5054695 -1.5054695 -1.5030934 -1.5030934 -1.5028218 -1.5028218 -1.5017652 -1.5017652 -1.5016759 -1.5016759 -1.4988609 -1.4988609 -1.4969562 -1.4969562 -0.2050011 -0.2050011 -0.1475799 -0.1475799 0.3258475 0.3258475 0.3899832 0.3899832 0.4706585 0.4706585 0.4819995 0.4819995 0.5097181 0.5097181 0.5350073 0.5350073 0.5449545 0.5449545 0.6855443 0.6855443 0.8216406 0.8216406 0.8421338 0.8421338 0.8526920 0.8526920 1.1124250 1.1124250 1.2387754 1.2387754 1.2611259 1.2611259 1.3651443 1.3651443 1.4341128 1.4341128 1.4564830 1.4564830 1.5201618 1.5201618 1.5984557 1.5984557 1.6001522 1.6001522 1.6913116 1.6913116 1.7991290 1.7991290 1.8456748 1.8456748 1.9266457 1.9266457 1.9406833 1.9406833 1.9903375 1.9903375 1.9992683 1.9992683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09196 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140879 -6.5140879 -6.5140829 -6.5140829 -6.5120018 -6.5120018 -6.5116667 -6.5116667 -6.5045604 -6.5045604 -6.5045342 -6.5045342 -5.7619153 -5.7619153 -3.3038013 -3.3038013 -3.2772189 -3.2772189 -3.2565112 -3.2565112 -1.5155264 -1.5155264 -1.5095630 -1.5095630 -1.5086611 -1.5086611 -1.5054722 -1.5054722 -1.5030930 -1.5030930 -1.5028196 -1.5028196 -1.5017675 -1.5017675 -1.5016787 -1.5016787 -1.4988603 -1.4988603 -1.4969561 -1.4969561 -0.2049053 -0.2049053 -0.1474715 -0.1474715 0.3259261 0.3259261 0.3899624 0.3899624 0.4706947 0.4706947 0.4819202 0.4819202 0.5096995 0.5096995 0.5349688 0.5349688 0.5450980 0.5450980 0.6855563 0.6855563 0.8213420 0.8213420 0.8413964 0.8413964 0.8523747 0.8523747 1.1124818 1.1124818 1.2389130 1.2389130 1.2619265 1.2619265 1.3651360 1.3651360 1.4336065 1.4336065 1.4565496 1.4565496 1.5197124 1.5197124 1.5978698 1.5978698 1.5997403 1.5997403 1.6912833 1.6912833 1.8001260 1.8001260 1.8465778 1.8465778 1.9265546 1.9265546 1.9412252 1.9412252 1.9905040 1.9905040 1.9993819 1.9993819 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09251 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140880 -6.5140880 -6.5140830 -6.5140830 -6.5120018 -6.5120018 -6.5116667 -6.5116667 -6.5045604 -6.5045604 -6.5045343 -6.5045343 -5.7619152 -5.7619152 -3.3038024 -3.3038024 -3.2772188 -3.2772188 -3.2565111 -3.2565111 -1.5155202 -1.5155202 -1.5095547 -1.5095547 -1.5086639 -1.5086639 -1.5054750 -1.5054750 -1.5030925 -1.5030925 -1.5028174 -1.5028174 -1.5017698 -1.5017698 -1.5016814 -1.5016814 -1.4988598 -1.4988598 -1.4969561 -1.4969561 -0.2048089 -0.2048089 -0.1473624 -0.1473624 0.3260051 0.3260051 0.3899413 0.3899413 0.4707312 0.4707312 0.4818410 0.4818410 0.5096813 0.5096813 0.5349298 0.5349298 0.5452410 0.5452410 0.6855684 0.6855684 0.8210352 0.8210352 0.8406592 0.8406592 0.8520648 0.8520648 1.1125378 1.1125378 1.2390488 1.2390488 1.2627271 1.2627271 1.3651146 1.3651146 1.4331014 1.4331014 1.4566319 1.4566319 1.5192624 1.5192624 1.5972809 1.5972809 1.5993323 1.5993323 1.6912570 1.6912570 1.8011230 1.8011230 1.8474814 1.8474814 1.9264601 1.9264601 1.9417594 1.9417594 1.9906754 1.9906754 1.9994921 1.9994921 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) : 0.1 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09306 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140881 -6.5140881 -6.5140832 -6.5140832 -6.5120018 -6.5120018 -6.5116667 -6.5116667 -6.5045603 -6.5045603 -6.5045343 -6.5045343 -5.7619151 -5.7619151 -3.3038036 -3.3038036 -3.2772187 -3.2772187 -3.2565110 -3.2565110 -1.5155140 -1.5155140 -1.5095464 -1.5095464 -1.5086667 -1.5086667 -1.5054778 -1.5054778 -1.5030921 -1.5030921 -1.5028151 -1.5028151 -1.5017721 -1.5017721 -1.5016842 -1.5016842 -1.4988592 -1.4988592 -1.4969560 -1.4969560 -0.2047120 -0.2047120 -0.1472528 -0.1472528 0.3260846 0.3260846 0.3899198 0.3899198 0.4707678 0.4707678 0.4817620 0.4817620 0.5096634 0.5096634 0.5348904 0.5348904 0.5453836 0.5453836 0.6855804 0.6855804 0.8207202 0.8207202 0.8399222 0.8399222 0.8517623 0.8517623 1.1125930 1.1125930 1.2391831 1.2391831 1.2635273 1.2635273 1.3650801 1.3650801 1.4325977 1.4325977 1.4567299 1.4567299 1.5188116 1.5188116 1.5966892 1.5966892 1.5989282 1.5989282 1.6912327 1.6912327 1.8021199 1.8021199 1.8483854 1.8483854 1.9263622 1.9263622 1.9422858 1.9422858 1.9908517 1.9908517 1.9995987 1.9995987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2272.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.09361 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140882 -6.5140882 -6.5140834 -6.5140834 -6.5120017 -6.5120017 -6.5116667 -6.5116667 -6.5045603 -6.5045603 -6.5045343 -6.5045343 -5.7619151 -5.7619151 -3.3038047 -3.3038047 -3.2772186 -3.2772186 -3.2565109 -3.2565109 -1.5155078 -1.5155078 -1.5095381 -1.5095381 -1.5086695 -1.5086695 -1.5054806 -1.5054806 -1.5030916 -1.5030916 -1.5028129 -1.5028129 -1.5017744 -1.5017744 -1.5016869 -1.5016869 -1.4988587 -1.4988587 -1.4969560 -1.4969560 -0.2046145 -0.2046145 -0.1471424 -0.1471424 0.3261645 0.3261645 0.3898980 0.3898980 0.4708046 0.4708046 0.4816831 0.4816831 0.5096457 0.5096457 0.5348506 0.5348506 0.5455259 0.5455259 0.6855925 0.6855925 0.8203971 0.8203971 0.8391855 0.8391855 0.8514673 0.8514673 1.1126474 1.1126474 1.2393159 1.2393159 1.2643269 1.2643269 1.3650324 1.3650324 1.4320954 1.4320954 1.4568437 1.4568437 1.5183601 1.5183601 1.5960948 1.5960948 1.5985279 1.5985279 1.6912104 1.6912104 1.8031166 1.8031166 1.8492896 1.8492896 1.9262610 1.9262610 1.9428041 1.9428041 1.9910332 1.9910332 1.9997020 1.9997020 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09416 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140883 -6.5140883 -6.5140836 -6.5140836 -6.5120017 -6.5120017 -6.5116667 -6.5116667 -6.5045602 -6.5045602 -6.5045343 -6.5045343 -5.7619150 -5.7619150 -3.3038059 -3.3038059 -3.2772185 -3.2772185 -3.2565108 -3.2565108 -1.5155016 -1.5155016 -1.5095297 -1.5095297 -1.5086724 -1.5086724 -1.5054834 -1.5054834 -1.5030912 -1.5030912 -1.5028106 -1.5028106 -1.5017768 -1.5017768 -1.5016897 -1.5016897 -1.4988581 -1.4988581 -1.4969560 -1.4969560 -0.2045164 -0.2045164 -0.1470315 -0.1470315 0.3262448 0.3262448 0.3898759 0.3898759 0.4708416 0.4708416 0.4816044 0.4816044 0.5096283 0.5096283 0.5348103 0.5348103 0.5456677 0.5456677 0.6856047 0.6856047 0.8200658 0.8200658 0.8384490 0.8384490 0.8511798 0.8511798 1.1127010 1.1127010 1.2394475 1.2394475 1.2651256 1.2651256 1.3649715 1.3649715 1.4315948 1.4315948 1.4569733 1.4569733 1.5179078 1.5179078 1.5954977 1.5954977 1.5981316 1.5981316 1.6911900 1.6911900 1.8041133 1.8041133 1.8501941 1.8501941 1.9261565 1.9261565 1.9433139 1.9433139 1.9912200 1.9912200 1.9998018 1.9998018 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2386.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.09471 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140885 -6.5140885 -6.5140837 -6.5140837 -6.5120017 -6.5120017 -6.5116667 -6.5116667 -6.5045602 -6.5045602 -6.5045343 -6.5045343 -5.7619149 -5.7619149 -3.3038071 -3.3038071 -3.2772184 -3.2772184 -3.2565107 -3.2565107 -1.5154953 -1.5154953 -1.5095213 -1.5095213 -1.5086752 -1.5086752 -1.5054862 -1.5054862 -1.5030907 -1.5030907 -1.5028084 -1.5028084 -1.5017791 -1.5017791 -1.5016925 -1.5016925 -1.4988576 -1.4988576 -1.4969559 -1.4969559 -0.2044178 -0.2044178 -0.1469198 -0.1469198 0.3263255 0.3263255 0.3898534 0.3898534 0.4708787 0.4708787 0.4815257 0.4815257 0.5096113 0.5096113 0.5347695 0.5347695 0.5458092 0.5458092 0.6856168 0.6856168 0.8197264 0.8197264 0.8377129 0.8377129 0.8508999 0.8508999 1.1127538 1.1127538 1.2395779 1.2395779 1.2659230 1.2659230 1.3648975 1.3648975 1.4310960 1.4310960 1.4571186 1.4571186 1.5174545 1.5174545 1.5948979 1.5948979 1.5977394 1.5977394 1.6911716 1.6911716 1.8051097 1.8051097 1.8510988 1.8510988 1.9260488 1.9260488 1.9438150 1.9438150 1.9914123 1.9914123 1.9998982 1.9998982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09526 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140886 -6.5140886 -6.5140839 -6.5140839 -6.5120017 -6.5120017 -6.5116667 -6.5116667 -6.5045601 -6.5045601 -6.5045343 -6.5045343 -5.7619149 -5.7619149 -3.3038083 -3.3038083 -3.2772183 -3.2772183 -3.2565106 -3.2565106 -1.5154890 -1.5154890 -1.5095128 -1.5095128 -1.5086781 -1.5086781 -1.5054891 -1.5054891 -1.5030903 -1.5030903 -1.5028061 -1.5028061 -1.5017815 -1.5017815 -1.5016953 -1.5016953 -1.4988570 -1.4988570 -1.4969559 -1.4969559 -0.2043186 -0.2043186 -0.1468076 -0.1468076 0.3264066 0.3264066 0.3898306 0.3898306 0.4709161 0.4709161 0.4814473 0.4814473 0.5095945 0.5095945 0.5347283 0.5347283 0.5459502 0.5459502 0.6856290 0.6856290 0.8193789 0.8193789 0.8369771 0.8369771 0.8506275 0.8506275 1.1128058 1.1128058 1.2397074 1.2397074 1.2667190 1.2667190 1.3648104 1.3648104 1.4305991 1.4305991 1.4572796 1.4572796 1.5170003 1.5170003 1.5942956 1.5942956 1.5973512 1.5973512 1.6911550 1.6911550 1.8061060 1.8061060 1.8520034 1.8520034 1.9259379 1.9259379 1.9443071 1.9443071 1.9916102 1.9916102 1.9999913 1.9999913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09581 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140887 -6.5140887 -6.5140841 -6.5140841 -6.5120016 -6.5120016 -6.5116667 -6.5116667 -6.5045601 -6.5045601 -6.5045343 -6.5045343 -5.7619148 -5.7619148 -3.3038095 -3.3038095 -3.2772182 -3.2772182 -3.2565105 -3.2565105 -1.5154826 -1.5154826 -1.5095043 -1.5095043 -1.5086810 -1.5086810 -1.5054919 -1.5054919 -1.5030898 -1.5030898 -1.5028038 -1.5028038 -1.5017839 -1.5017839 -1.5016981 -1.5016981 -1.4988565 -1.4988565 -1.4969558 -1.4969558 -0.2042188 -0.2042188 -0.1466947 -0.1466947 0.3264882 0.3264882 0.3898075 0.3898075 0.4709536 0.4709536 0.4813689 0.4813689 0.5095780 0.5095780 0.5346865 0.5346865 0.5460907 0.5460907 0.6856412 0.6856412 0.8190232 0.8190232 0.8362416 0.8362416 0.8503627 0.8503627 1.1128570 1.1128570 1.2398359 1.2398359 1.2675132 1.2675132 1.3647102 1.3647102 1.4301044 1.4301044 1.4574563 1.4574563 1.5165451 1.5165451 1.5936907 1.5936907 1.5969670 1.5969670 1.6911403 1.6911403 1.8071021 1.8071021 1.8529079 1.8529079 1.9258239 1.9258239 1.9447899 1.9447899 1.9918140 1.9918140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.09637 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140888 -6.5140888 -6.5140843 -6.5140843 -6.5120016 -6.5120016 -6.5116667 -6.5116667 -6.5045600 -6.5045600 -6.5045343 -6.5045343 -5.7619147 -5.7619147 -3.3038107 -3.3038107 -3.2772181 -3.2772181 -3.2565104 -3.2565104 -1.5154763 -1.5154763 -1.5094957 -1.5094957 -1.5086839 -1.5086839 -1.5054947 -1.5054947 -1.5030894 -1.5030894 -1.5028015 -1.5028015 -1.5017862 -1.5017862 -1.5017009 -1.5017009 -1.4988559 -1.4988559 -1.4969558 -1.4969558 -0.2041185 -0.2041185 -0.1465811 -0.1465811 0.3265701 0.3265701 0.3897840 0.3897840 0.4709913 0.4709913 0.4812907 0.4812907 0.5095618 0.5095618 0.5346443 0.5346443 0.5462309 0.5462309 0.6856534 0.6856534 0.8186595 0.8186595 0.8355066 0.8355066 0.8501053 0.8501053 1.1129074 1.1129074 1.2399637 1.2399637 1.2683054 1.2683054 1.3645969 1.3645969 1.4296119 1.4296119 1.4576487 1.4576487 1.5160889 1.5160889 1.5930834 1.5930834 1.5965871 1.5965871 1.6911275 1.6911275 1.8080979 1.8080979 1.8538121 1.8538121 1.9257070 1.9257070 1.9452632 1.9452632 1.9920237 1.9920237 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) : 0.1 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 604.920 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09692 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140889 -6.5140889 -6.5140844 -6.5140844 -6.5120016 -6.5120016 -6.5116667 -6.5116667 -6.5045600 -6.5045600 -6.5045343 -6.5045343 -5.7619147 -5.7619147 -3.3038119 -3.3038119 -3.2772180 -3.2772180 -3.2565103 -3.2565103 -1.5154699 -1.5154699 -1.5094871 -1.5094871 -1.5086868 -1.5086868 -1.5054976 -1.5054976 -1.5030889 -1.5030889 -1.5027992 -1.5027992 -1.5017886 -1.5017886 -1.5017038 -1.5017038 -1.4988553 -1.4988553 -1.4969557 -1.4969557 -0.2040176 -0.2040176 -0.1464669 -0.1464669 0.3266525 0.3266525 0.3897601 0.3897601 0.4710291 0.4710291 0.4812127 0.4812127 0.5095458 0.5095458 0.5346016 0.5346016 0.5463705 0.5463705 0.6856656 0.6856656 0.8182879 0.8182879 0.8347720 0.8347720 0.8498555 0.8498555 1.1129569 1.1129569 1.2400907 1.2400907 1.2690954 1.2690954 1.3644707 1.3644707 1.4291218 1.4291218 1.4578565 1.4578565 1.5156316 1.5156316 1.5924738 1.5924738 1.5962112 1.5962112 1.6911164 1.6911164 1.8090936 1.8090936 1.8547160 1.8547160 1.9255870 1.9255870 1.9457266 1.9457266 1.9922396 1.9922396 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) : 0.1 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09747 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140891 -6.5140891 -6.5140846 -6.5140846 -6.5120015 -6.5120015 -6.5116667 -6.5116667 -6.5045599 -6.5045599 -6.5045343 -6.5045343 -5.7619146 -5.7619146 -3.3038131 -3.3038131 -3.2772178 -3.2772178 -3.2565102 -3.2565102 -1.5154634 -1.5154634 -1.5094784 -1.5094784 -1.5086897 -1.5086897 -1.5055005 -1.5055005 -1.5030885 -1.5030885 -1.5027969 -1.5027969 -1.5017910 -1.5017910 -1.5017066 -1.5017066 -1.4988547 -1.4988547 -1.4969557 -1.4969557 -0.2039161 -0.2039161 -0.1463521 -0.1463521 0.3267353 0.3267353 0.3897359 0.3897359 0.4710671 0.4710671 0.4811349 0.4811349 0.5095302 0.5095302 0.5345584 0.5345584 0.5465097 0.5465097 0.6856779 0.6856779 0.8179083 0.8179083 0.8340379 0.8340379 0.8496130 0.8496130 1.1130056 1.1130056 1.2402171 1.2402171 1.2698829 1.2698829 1.3643316 1.3643316 1.4286344 1.4286344 1.4580798 1.4580798 1.5151731 1.5151731 1.5918618 1.5918618 1.5958396 1.5958396 1.6911072 1.6911072 1.8100890 1.8100890 1.8556195 1.8556195 1.9254642 1.9254642 1.9461799 1.9461799 1.9924618 1.9924618 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) : 0.1 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 604.920 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.09802 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140892 -6.5140892 -6.5140848 -6.5140848 -6.5120015 -6.5120015 -6.5116667 -6.5116667 -6.5045599 -6.5045599 -6.5045343 -6.5045343 -5.7619145 -5.7619145 -3.3038143 -3.3038143 -3.2772177 -3.2772177 -3.2565101 -3.2565101 -1.5154569 -1.5154569 -1.5094697 -1.5094697 -1.5086926 -1.5086926 -1.5055034 -1.5055034 -1.5030880 -1.5030880 -1.5027945 -1.5027945 -1.5017934 -1.5017934 -1.5017094 -1.5017094 -1.4988542 -1.4988542 -1.4969556 -1.4969556 -0.2038141 -0.2038141 -0.1462366 -0.1462366 0.3268186 0.3268186 0.3897114 0.3897114 0.4711053 0.4711053 0.4810572 0.4810572 0.5095148 0.5095148 0.5345148 0.5345148 0.5466485 0.5466485 0.6856901 0.6856901 0.8175209 0.8175209 0.8333042 0.8333042 0.8493780 0.8493780 1.1130535 1.1130535 1.2403430 1.2403430 1.2706677 1.2706677 1.3641797 1.3641797 1.4281497 1.4281497 1.4583185 1.4583185 1.5147135 1.5147135 1.5912475 1.5912475 1.5954723 1.5954723 1.6910997 1.6910997 1.8110841 1.8110841 1.8565223 1.8565223 1.9253387 1.9253387 1.9466229 1.9466229 1.9926905 1.9926905 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09857 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140850 -6.5140850 -6.5120015 -6.5120015 -6.5116667 -6.5116667 -6.5045598 -6.5045598 -6.5045343 -6.5045343 -5.7619145 -5.7619145 -3.3038155 -3.3038155 -3.2772176 -3.2772176 -3.2565100 -3.2565100 -1.5154504 -1.5154504 -1.5094610 -1.5094610 -1.5086956 -1.5086956 -1.5055062 -1.5055062 -1.5030876 -1.5030876 -1.5027922 -1.5027922 -1.5017958 -1.5017958 -1.5017123 -1.5017123 -1.4988536 -1.4988536 -1.4969555 -1.4969555 -0.2037115 -0.2037115 -0.1461205 -0.1461205 0.3269022 0.3269022 0.3896865 0.3896865 0.4711437 0.4711437 0.4809796 0.4809796 0.5094998 0.5094998 0.5344706 0.5344706 0.5467867 0.5467867 0.6857024 0.6857024 0.8171258 0.8171258 0.8325711 0.8325711 0.8491502 0.8491502 1.1131005 1.1131005 1.2404683 1.2404683 1.2714495 1.2714495 1.3640151 1.3640151 1.4276680 1.4276680 1.4585724 1.4585724 1.5142526 1.5142526 1.5906311 1.5906311 1.5951092 1.5951092 1.6910939 1.6910939 1.8120790 1.8120790 1.8574243 1.8574243 1.9252104 1.9252104 1.9470552 1.9470552 1.9929257 1.9929257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09912 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140851 -6.5140851 -6.5120015 -6.5120015 -6.5116667 -6.5116667 -6.5045598 -6.5045598 -6.5045343 -6.5045343 -5.7619144 -5.7619144 -3.3038167 -3.3038167 -3.2772175 -3.2772175 -3.2565099 -3.2565099 -1.5154439 -1.5154439 -1.5094522 -1.5094522 -1.5086985 -1.5086985 -1.5055091 -1.5055091 -1.5030871 -1.5030871 -1.5027898 -1.5027898 -1.5017982 -1.5017982 -1.5017152 -1.5017152 -1.4988530 -1.4988530 -1.4969555 -1.4969555 -0.2036084 -0.2036084 -0.1460037 -0.1460037 0.3269862 0.3269862 0.3896612 0.3896612 0.4711822 0.4711822 0.4809023 0.4809023 0.5094850 0.5094850 0.5344259 0.5344259 0.5469245 0.5469245 0.6857147 0.6857147 0.8167230 0.8167230 0.8318385 0.8318385 0.8489297 0.8489297 1.1131467 1.1131467 1.2405933 1.2405933 1.2722281 1.2722281 1.3638379 1.3638379 1.4271895 1.4271895 1.4588413 1.4588413 1.5137904 1.5137904 1.5900125 1.5900125 1.5947505 1.5947505 1.6910898 1.6910898 1.8130735 1.8130735 1.8583255 1.8583255 1.9250796 1.9250796 1.9474766 1.9474766 1.9931678 1.9931678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.09967 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140853 -6.5140853 -6.5120014 -6.5120014 -6.5116667 -6.5116667 -6.5045597 -6.5045597 -6.5045343 -6.5045343 -5.7619143 -5.7619143 -3.3038180 -3.3038180 -3.2772174 -3.2772174 -3.2565098 -3.2565098 -1.5154373 -1.5154373 -1.5094434 -1.5094434 -1.5087015 -1.5087015 -1.5055121 -1.5055121 -1.5030867 -1.5030867 -1.5027874 -1.5027874 -1.5018006 -1.5018006 -1.5017180 -1.5017180 -1.4988524 -1.4988524 -1.4969554 -1.4969554 -0.2035047 -0.2035047 -0.1458863 -0.1458863 0.3270707 0.3270707 0.3896355 0.3896355 0.4712209 0.4712209 0.4808251 0.4808251 0.5094705 0.5094705 0.5343807 0.5343807 0.5470617 0.5470617 0.6857270 0.6857270 0.8163128 0.8163128 0.8311065 0.8311065 0.8487163 0.8487163 1.1131920 1.1131920 1.2407179 1.2407179 1.2730034 1.2730034 1.3636483 1.3636483 1.4267142 1.4267142 1.4591252 1.4591252 1.5133270 1.5133270 1.5893918 1.5893918 1.5943961 1.5943961 1.6910874 1.6910874 1.8140678 1.8140678 1.8592255 1.8592255 1.9249462 1.9249462 1.9478868 1.9478868 1.9934167 1.9934167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10022 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140897 -6.5140897 -6.5140855 -6.5140855 -6.5120014 -6.5120014 -6.5116667 -6.5116667 -6.5045597 -6.5045597 -6.5045343 -6.5045343 -5.7619143 -5.7619143 -3.3038192 -3.3038192 -3.2772173 -3.2772173 -3.2565097 -3.2565097 -1.5154307 -1.5154307 -1.5094345 -1.5094345 -1.5087045 -1.5087045 -1.5055150 -1.5055150 -1.5030862 -1.5030862 -1.5027851 -1.5027851 -1.5018030 -1.5018030 -1.5017209 -1.5017209 -1.4988518 -1.4988518 -1.4969554 -1.4969554 -0.2034004 -0.2034004 -0.1457682 -0.1457682 0.3271556 0.3271556 0.3896095 0.3896095 0.4712598 0.4712598 0.4807481 0.4807481 0.5094563 0.5094563 0.5343350 0.5343350 0.5471985 0.5471985 0.6857393 0.6857393 0.8158951 0.8158951 0.8303751 0.8303751 0.8485099 0.8485099 1.1132364 1.1132364 1.2408421 1.2408421 1.2737750 1.2737750 1.3634464 1.3634464 1.4262425 1.4262425 1.4594239 1.4594239 1.5128622 1.5128622 1.5887691 1.5887691 1.5940460 1.5940460 1.6910866 1.6910866 1.8150617 1.8150617 1.8601244 1.8601244 1.9248106 1.9248106 1.9482856 1.9482856 1.9936727 1.9936727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10077 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140898 -6.5140898 -6.5140857 -6.5140857 -6.5120014 -6.5120014 -6.5116667 -6.5116667 -6.5045596 -6.5045596 -6.5045343 -6.5045343 -5.7619142 -5.7619142 -3.3038204 -3.3038204 -3.2772172 -3.2772172 -3.2565096 -3.2565096 -1.5154241 -1.5154241 -1.5094256 -1.5094256 -1.5087075 -1.5087075 -1.5055179 -1.5055179 -1.5030858 -1.5030858 -1.5027827 -1.5027827 -1.5018055 -1.5018055 -1.5017238 -1.5017238 -1.4988512 -1.4988512 -1.4969553 -1.4969553 -0.2032955 -0.2032955 -0.1456495 -0.1456495 0.3272409 0.3272409 0.3895831 0.3895831 0.4712988 0.4712988 0.4806713 0.4806713 0.5094423 0.5094423 0.5342888 0.5342888 0.5473347 0.5473347 0.6857516 0.6857516 0.8154703 0.8154703 0.8296443 0.8296443 0.8483105 0.8483105 1.1132800 1.1132800 1.2409661 1.2409661 1.2745427 1.2745427 1.3632323 1.3632323 1.4257744 1.4257744 1.4597373 1.4597373 1.5123961 1.5123961 1.5881445 1.5881445 1.5937004 1.5937004 1.6910875 1.6910875 1.8160552 1.8160552 1.8610218 1.8610218 1.9246727 1.9246727 1.9486728 1.9486728 1.9939358 1.9939358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10132 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140859 -6.5140859 -6.5120014 -6.5120014 -6.5116667 -6.5116667 -6.5045596 -6.5045596 -6.5045343 -6.5045343 -5.7619141 -5.7619141 -3.3038217 -3.3038217 -3.2772170 -3.2772170 -3.2565095 -3.2565095 -1.5154175 -1.5154175 -1.5094166 -1.5094166 -1.5087105 -1.5087105 -1.5055208 -1.5055208 -1.5030853 -1.5030853 -1.5027803 -1.5027803 -1.5018079 -1.5018079 -1.5017267 -1.5017267 -1.4988506 -1.4988506 -1.4969553 -1.4969553 -0.2031901 -0.2031901 -0.1455302 -0.1455302 0.3273266 0.3273266 0.3895564 0.3895564 0.4713380 0.4713380 0.4805946 0.4805946 0.5094287 0.5094287 0.5342421 0.5342421 0.5474703 0.5474703 0.6857639 0.6857639 0.8150383 0.8150383 0.8289142 0.8289142 0.8481180 0.8481180 1.1133227 1.1133227 1.2410898 1.2410898 1.2753063 1.2753063 1.3630063 1.3630063 1.4253102 1.4253102 1.4600651 1.4600651 1.5119286 1.5119286 1.5875180 1.5875180 1.5933592 1.5933592 1.6910900 1.6910900 1.8170484 1.8170484 1.8619176 1.8619176 1.9245328 1.9245328 1.9490481 1.9490481 1.9942061 1.9942061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.10187 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140860 -6.5140860 -6.5120013 -6.5120013 -6.5116666 -6.5116666 -6.5045595 -6.5045595 -6.5045343 -6.5045343 -5.7619141 -5.7619141 -3.3038229 -3.3038229 -3.2772169 -3.2772169 -3.2565094 -3.2565094 -1.5154108 -1.5154108 -1.5094076 -1.5094076 -1.5087135 -1.5087135 -1.5055238 -1.5055238 -1.5030849 -1.5030849 -1.5027778 -1.5027778 -1.5018103 -1.5018103 -1.5017296 -1.5017296 -1.4988500 -1.4988500 -1.4969552 -1.4969552 -0.2030842 -0.2030842 -0.1454102 -0.1454102 0.3274127 0.3274127 0.3895292 0.3895292 0.4713773 0.4713773 0.4805182 0.4805182 0.5094153 0.5094153 0.5341948 0.5341948 0.5476055 0.5476055 0.6857762 0.6857762 0.8145993 0.8145993 0.8281848 0.8281848 0.8479321 0.8479321 1.1133645 1.1133645 1.2412134 1.2412134 1.2760657 1.2760657 1.3627684 1.3627684 1.4248501 1.4248501 1.4604072 1.4604072 1.5114596 1.5114596 1.5868896 1.5868896 1.5930225 1.5930225 1.6910940 1.6910940 1.8180412 1.8180412 1.8628116 1.8628116 1.9243909 1.9243909 1.9494112 1.9494112 1.9944839 1.9944839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2386.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.10242 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140862 -6.5140862 -6.5120013 -6.5120013 -6.5116666 -6.5116666 -6.5045595 -6.5045595 -6.5045343 -6.5045343 -5.7619140 -5.7619140 -3.3038242 -3.3038242 -3.2772168 -3.2772168 -3.2565093 -3.2565093 -1.5154041 -1.5154041 -1.5093986 -1.5093986 -1.5087165 -1.5087165 -1.5055267 -1.5055267 -1.5030844 -1.5030844 -1.5027754 -1.5027754 -1.5018128 -1.5018128 -1.5017325 -1.5017325 -1.4988494 -1.4988494 -1.4969551 -1.4969551 -0.2029776 -0.2029776 -0.1452896 -0.1452896 0.3274992 0.3274992 0.3895017 0.3895017 0.4714169 0.4714169 0.4804419 0.4804419 0.5094022 0.5094022 0.5341470 0.5341470 0.5477400 0.5477400 0.6857885 0.6857885 0.8141535 0.8141535 0.8274561 0.8274561 0.8477528 0.8477528 1.1134054 1.1134054 1.2413368 1.2413368 1.2768205 1.2768205 1.3625189 1.3625189 1.4243942 1.4243942 1.4607634 1.4607634 1.5109892 1.5109892 1.5862594 1.5862594 1.5926902 1.5926902 1.6910996 1.6910996 1.8190335 1.8190335 1.8637036 1.8637036 1.9242473 1.9242473 1.9497621 1.9497621 1.9947690 1.9947690 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) : 0.1 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)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10297 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140903 -6.5140903 -6.5140864 -6.5140864 -6.5120013 -6.5120013 -6.5116666 -6.5116666 -6.5045594 -6.5045594 -6.5045343 -6.5045343 -5.7619139 -5.7619139 -3.3038255 -3.3038255 -3.2772167 -3.2772167 -3.2565092 -3.2565092 -1.5153973 -1.5153973 -1.5093895 -1.5093895 -1.5087195 -1.5087195 -1.5055297 -1.5055297 -1.5030840 -1.5030840 -1.5027730 -1.5027730 -1.5018152 -1.5018152 -1.5017354 -1.5017354 -1.4988488 -1.4988488 -1.4969551 -1.4969551 -0.2028705 -0.2028705 -0.1451683 -0.1451683 0.3275861 0.3275861 0.3894737 0.3894737 0.4714565 0.4714565 0.4803658 0.4803658 0.5093894 0.5093894 0.5340986 0.5340986 0.5478740 0.5478740 0.6858009 0.6858009 0.8137010 0.8137010 0.8267281 0.8267281 0.8475799 0.8475799 1.1134454 1.1134454 1.2414601 1.2414601 1.2775705 1.2775705 1.3622579 1.3622579 1.4239428 1.4239428 1.4611335 1.4611335 1.5105174 1.5105174 1.5856276 1.5856276 1.5923625 1.5923625 1.6911067 1.6911067 1.8200255 1.8200255 1.8645933 1.8645933 1.9241021 1.9241021 1.9501004 1.9501004 1.9950617 1.9950617 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10352 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140904 -6.5140904 -6.5140866 -6.5140866 -6.5120012 -6.5120012 -6.5116666 -6.5116666 -6.5045593 -6.5045593 -6.5045343 -6.5045343 -5.7619138 -5.7619138 -3.3038267 -3.3038267 -3.2772166 -3.2772166 -3.2565091 -3.2565091 -1.5153905 -1.5153905 -1.5093804 -1.5093804 -1.5087226 -1.5087226 -1.5055327 -1.5055327 -1.5030835 -1.5030835 -1.5027705 -1.5027705 -1.5018177 -1.5018177 -1.5017383 -1.5017383 -1.4988482 -1.4988482 -1.4969550 -1.4969550 -0.2027629 -0.2027629 -0.1450464 -0.1450464 0.3276734 0.3276734 0.3894454 0.3894454 0.4714964 0.4714964 0.4802900 0.4802900 0.5093769 0.5093769 0.5340498 0.5340498 0.5480075 0.5480075 0.6858132 0.6858132 0.8132421 0.8132421 0.8260009 0.8260009 0.8474134 0.8474134 1.1134845 1.1134845 1.2415832 1.2415832 1.2783155 1.2783155 1.3619856 1.3619856 1.4234960 1.4234960 1.4615172 1.4615172 1.5100440 1.5100440 1.5849941 1.5849941 1.5920392 1.5920392 1.6911153 1.6911153 1.8210169 1.8210169 1.8654806 1.8654806 1.9239555 1.9239555 1.9504261 1.9504261 1.9953620 1.9953620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10407 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140905 -6.5140905 -6.5140868 -6.5140868 -6.5120012 -6.5120012 -6.5116666 -6.5116666 -6.5045593 -6.5045593 -6.5045343 -6.5045343 -5.7619138 -5.7619138 -3.3038280 -3.3038280 -3.2772165 -3.2772165 -3.2565090 -3.2565090 -1.5153837 -1.5153837 -1.5093712 -1.5093712 -1.5087256 -1.5087256 -1.5055357 -1.5055357 -1.5030831 -1.5030831 -1.5027681 -1.5027681 -1.5018201 -1.5018201 -1.5017413 -1.5017413 -1.4988475 -1.4988475 -1.4969549 -1.4969549 -0.2026547 -0.2026547 -0.1449238 -0.1449238 0.3277611 0.3277611 0.3894167 0.3894167 0.4715364 0.4715364 0.4802143 0.4802143 0.5093647 0.5093647 0.5340003 0.5340003 0.5481403 0.5481403 0.6858255 0.6858255 0.8127768 0.8127768 0.8252745 0.8252745 0.8472531 0.8472531 1.1135227 1.1135227 1.2417063 1.2417063 1.2790553 1.2790553 1.3617023 1.3617023 1.4230541 1.4230541 1.4619144 1.4619144 1.5095692 1.5095692 1.5843590 1.5843590 1.5917206 1.5917206 1.6911254 1.6911254 1.8220079 1.8220079 1.8663652 1.8663652 1.9238078 1.9238078 1.9507388 1.9507388 1.9956699 1.9956699 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) : 0.1 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)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10463 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140906 -6.5140906 -6.5140870 -6.5140870 -6.5120012 -6.5120012 -6.5116666 -6.5116666 -6.5045592 -6.5045592 -6.5045343 -6.5045343 -5.7619137 -5.7619137 -3.3038293 -3.3038293 -3.2772163 -3.2772163 -3.2565089 -3.2565089 -1.5153769 -1.5153769 -1.5093620 -1.5093620 -1.5087287 -1.5087287 -1.5055387 -1.5055387 -1.5030826 -1.5030826 -1.5027656 -1.5027656 -1.5018226 -1.5018226 -1.5017442 -1.5017442 -1.4988469 -1.4988469 -1.4969549 -1.4969549 -0.2025459 -0.2025459 -0.1448006 -0.1448006 0.3278493 0.3278493 0.3893876 0.3893876 0.4715766 0.4715766 0.4801389 0.4801389 0.5093528 0.5093528 0.5339503 0.5339503 0.5482725 0.5482725 0.6858378 0.6858378 0.8123053 0.8123053 0.8245490 0.8245490 0.8470988 0.8470988 1.1135600 1.1135600 1.2418293 1.2418293 1.2797896 1.2797896 1.3614081 1.3614081 1.4226172 1.4226172 1.4623249 1.4623249 1.5090928 1.5090928 1.5837223 1.5837223 1.5914064 1.5914064 1.6911370 1.6911370 1.8229984 1.8229984 1.8672468 1.8672468 1.9236591 1.9236591 1.9510386 1.9510386 1.9959855 1.9959855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10518 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140872 -6.5140872 -6.5120012 -6.5120012 -6.5116666 -6.5116666 -6.5045592 -6.5045592 -6.5045343 -6.5045343 -5.7619136 -5.7619136 -3.3038306 -3.3038306 -3.2772162 -3.2772162 -3.2565088 -3.2565088 -1.5153700 -1.5153700 -1.5093528 -1.5093528 -1.5087318 -1.5087318 -1.5055417 -1.5055417 -1.5030822 -1.5030822 -1.5027631 -1.5027631 -1.5018251 -1.5018251 -1.5017471 -1.5017471 -1.4988463 -1.4988463 -1.4969548 -1.4969548 -0.2024365 -0.2024365 -0.1446767 -0.1446767 0.3279378 0.3279378 0.3893581 0.3893581 0.4716169 0.4716169 0.4800636 0.4800636 0.5093411 0.5093411 0.5338998 0.5338998 0.5484042 0.5484042 0.6858502 0.6858502 0.8118278 0.8118278 0.8238243 0.8238243 0.8469504 0.8469504 1.1135964 1.1135964 1.2419523 1.2419523 1.2805183 1.2805183 1.3611032 1.3611032 1.4221857 1.4221857 1.4627484 1.4627484 1.5086150 1.5086150 1.5830842 1.5830842 1.5910969 1.5910969 1.6911500 1.6911500 1.8239884 1.8239884 1.8681251 1.8681251 1.9235097 1.9235097 1.9513251 1.9513251 1.9963087 1.9963087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10573 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140873 -6.5140873 -6.5120011 -6.5120011 -6.5116666 -6.5116666 -6.5045591 -6.5045591 -6.5045343 -6.5045343 -5.7619136 -5.7619136 -3.3038319 -3.3038319 -3.2772161 -3.2772161 -3.2565087 -3.2565087 -1.5153631 -1.5153631 -1.5093435 -1.5093435 -1.5087349 -1.5087349 -1.5055447 -1.5055447 -1.5030817 -1.5030817 -1.5027606 -1.5027606 -1.5018275 -1.5018275 -1.5017501 -1.5017501 -1.4988457 -1.4988457 -1.4969547 -1.4969547 -0.2023266 -0.2023266 -0.1445523 -0.1445523 0.3280267 0.3280267 0.3893281 0.3893281 0.4716574 0.4716574 0.4799886 0.4799886 0.5093297 0.5093297 0.5338487 0.5338487 0.5485352 0.5485352 0.6858625 0.6858625 0.8113444 0.8113444 0.8231004 0.8231004 0.8468078 0.8468078 1.1136318 1.1136318 1.2420753 1.2420753 1.2812410 1.2812410 1.3607879 1.3607879 1.4217596 1.4217596 1.4631847 1.4631847 1.5081356 1.5081356 1.5824447 1.5824447 1.5907919 1.5907919 1.6911644 1.6911644 1.8249778 1.8249778 1.8689998 1.8689998 1.9233598 1.9233598 1.9515984 1.9515984 1.9966396 1.9966396 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.10628 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140875 -6.5140875 -6.5120011 -6.5120011 -6.5116666 -6.5116666 -6.5045591 -6.5045591 -6.5045343 -6.5045343 -5.7619135 -5.7619135 -3.3038332 -3.3038332 -3.2772160 -3.2772160 -3.2565085 -3.2565085 -1.5153562 -1.5153562 -1.5093341 -1.5093341 -1.5087380 -1.5087380 -1.5055477 -1.5055477 -1.5030813 -1.5030813 -1.5027581 -1.5027581 -1.5018300 -1.5018300 -1.5017530 -1.5017530 -1.4988450 -1.4988450 -1.4969547 -1.4969547 -0.2022162 -0.2022162 -0.1444271 -0.1444271 0.3281160 0.3281160 0.3892978 0.3892978 0.4716980 0.4716980 0.4799137 0.4799137 0.5093186 0.5093186 0.5337970 0.5337970 0.5486655 0.5486655 0.6858748 0.6858748 0.8108554 0.8108554 0.8223775 0.8223775 0.8466708 0.8466708 1.1136663 1.1136663 1.2421983 1.2421983 1.2819575 1.2819575 1.3604624 1.3604624 1.4213392 1.4213392 1.4636335 1.4636335 1.5076546 1.5076546 1.5818038 1.5818038 1.5904915 1.5904915 1.6911803 1.6911803 1.8259667 1.8259667 1.8698706 1.8698706 1.9232098 1.9232098 1.9518583 1.9518583 1.9969782 1.9969782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10683 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140877 -6.5140877 -6.5120011 -6.5120011 -6.5116666 -6.5116666 -6.5045590 -6.5045590 -6.5045343 -6.5045343 -5.7619134 -5.7619134 -3.3038345 -3.3038345 -3.2772159 -3.2772159 -3.2565084 -3.2565084 -1.5153492 -1.5153492 -1.5093247 -1.5093247 -1.5087411 -1.5087411 -1.5055507 -1.5055507 -1.5030808 -1.5030808 -1.5027556 -1.5027556 -1.5018325 -1.5018325 -1.5017560 -1.5017560 -1.4988444 -1.4988444 -1.4969546 -1.4969546 -0.2021051 -0.2021051 -0.1443014 -0.1443014 0.3282058 0.3282058 0.3892670 0.3892670 0.4717388 0.4717388 0.4798391 0.4798391 0.5093078 0.5093078 0.5337448 0.5337448 0.5487953 0.5487953 0.6858871 0.6858871 0.8103609 0.8103609 0.8216555 0.8216555 0.8465393 0.8465393 1.1136999 1.1136999 1.2423213 1.2423213 1.2826676 1.2826676 1.3601268 1.3601268 1.4209248 1.4209248 1.4640947 1.4640947 1.5071722 1.5071722 1.5811617 1.5811617 1.5901957 1.5901957 1.6911975 1.6911975 1.8269550 1.8269550 1.8707372 1.8707372 1.9230600 1.9230600 1.9521046 1.9521046 1.9973245 1.9973245 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10738 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140879 -6.5140879 -6.5120010 -6.5120010 -6.5116666 -6.5116666 -6.5045589 -6.5045589 -6.5045343 -6.5045343 -5.7619133 -5.7619133 -3.3038358 -3.3038358 -3.2772157 -3.2772157 -3.2565083 -3.2565083 -1.5153422 -1.5153422 -1.5093153 -1.5093153 -1.5087442 -1.5087442 -1.5055538 -1.5055538 -1.5030804 -1.5030804 -1.5027531 -1.5027531 -1.5018350 -1.5018350 -1.5017590 -1.5017590 -1.4988438 -1.4988438 -1.4969545 -1.4969545 -0.2019935 -0.2019935 -0.1441749 -0.1441749 0.3282959 0.3282959 0.3892359 0.3892359 0.4717798 0.4717798 0.4797647 0.4797647 0.5092973 0.5092973 0.5336919 0.5336919 0.5489243 0.5489243 0.6858993 0.6858993 0.8098610 0.8098610 0.8209345 0.8209345 0.8464131 0.8464131 1.1137325 1.1137325 1.2424443 1.2424443 1.2833711 1.2833711 1.3597813 1.3597813 1.4205165 1.4205165 1.4645679 1.4645679 1.5066881 1.5066881 1.5805183 1.5805183 1.5899046 1.5899046 1.6912161 1.6912161 1.8279427 1.8279427 1.8715991 1.8715991 1.9229106 1.9229106 1.9523374 1.9523374 1.9976783 1.9976783 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10793 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140881 -6.5140881 -6.5120010 -6.5120010 -6.5116666 -6.5116666 -6.5045589 -6.5045589 -6.5045343 -6.5045343 -5.7619133 -5.7619133 -3.3038371 -3.3038371 -3.2772156 -3.2772156 -3.2565082 -3.2565082 -1.5153352 -1.5153352 -1.5093059 -1.5093059 -1.5087474 -1.5087474 -1.5055568 -1.5055568 -1.5030800 -1.5030800 -1.5027505 -1.5027505 -1.5018375 -1.5018375 -1.5017619 -1.5017619 -1.4988431 -1.4988431 -1.4969544 -1.4969544 -0.2018814 -0.2018814 -0.1440479 -0.1440479 0.3283864 0.3283864 0.3892043 0.3892043 0.4718209 0.4718209 0.4796906 0.4796906 0.5092870 0.5092870 0.5336385 0.5336385 0.5490528 0.5490528 0.6859116 0.6859116 0.8093560 0.8093560 0.8202144 0.8202144 0.8462921 0.8462921 1.1137642 1.1137642 1.2425674 1.2425674 1.2840676 1.2840676 1.3594263 1.3594263 1.4201145 1.4201145 1.4650530 1.4650530 1.5062026 1.5062026 1.5798738 1.5798738 1.5896180 1.5896180 1.6912360 1.6912360 1.8289298 1.8289298 1.8724559 1.8724559 1.9227621 1.9227621 1.9525565 1.9525565 1.9980397 1.9980397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.10848 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140883 -6.5140883 -6.5120010 -6.5120010 -6.5116666 -6.5116666 -6.5045588 -6.5045588 -6.5045343 -6.5045343 -5.7619132 -5.7619132 -3.3038384 -3.3038384 -3.2772155 -3.2772155 -3.2565081 -3.2565081 -1.5153282 -1.5153282 -1.5092964 -1.5092964 -1.5087505 -1.5087505 -1.5055599 -1.5055599 -1.5030795 -1.5030795 -1.5027480 -1.5027480 -1.5018400 -1.5018400 -1.5017649 -1.5017649 -1.4988425 -1.4988425 -1.4969544 -1.4969544 -0.2017687 -0.2017687 -0.1439202 -0.1439202 0.3284773 0.3284773 0.3891723 0.3891723 0.4718621 0.4718621 0.4796166 0.4796166 0.5092771 0.5092771 0.5335845 0.5335845 0.5491805 0.5491805 0.6859238 0.6859238 0.8088459 0.8088459 0.8194954 0.8194954 0.8461762 0.8461762 1.1137949 1.1137949 1.2426906 1.2426906 1.2847571 1.2847571 1.3590620 1.3590620 1.4197192 1.4197192 1.4655497 1.4655497 1.5057155 1.5057155 1.5792281 1.5792281 1.5893361 1.5893361 1.6912572 1.6912572 1.8299162 1.8299162 1.8733074 1.8733074 1.9226149 1.9226149 1.9527620 1.9527620 1.9984085 1.9984085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10903 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140885 -6.5140885 -6.5120009 -6.5120009 -6.5116666 -6.5116666 -6.5045588 -6.5045588 -6.5045343 -6.5045343 -5.7619131 -5.7619131 -3.3038398 -3.3038398 -3.2772154 -3.2772154 -3.2565080 -3.2565080 -1.5153211 -1.5153211 -1.5092868 -1.5092868 -1.5087537 -1.5087537 -1.5055629 -1.5055629 -1.5030791 -1.5030791 -1.5027455 -1.5027455 -1.5018425 -1.5018425 -1.5017679 -1.5017679 -1.4988418 -1.4988418 -1.4969543 -1.4969543 -0.2016554 -0.2016554 -0.1437918 -0.1437918 0.3285686 0.3285686 0.3891398 0.3891398 0.4719035 0.4719035 0.4795429 0.4795429 0.5092674 0.5092674 0.5335299 0.5335299 0.5493075 0.5493075 0.6859361 0.6859361 0.8083311 0.8083311 0.8187774 0.8187774 0.8460652 0.8460652 1.1138247 1.1138247 1.2428138 1.2428138 1.2854391 1.2854391 1.3586884 1.3586884 1.4193306 1.4193306 1.4660577 1.4660577 1.5052270 1.5052270 1.5785815 1.5785815 1.5890588 1.5890588 1.6912797 1.6912797 1.8309020 1.8309020 1.8741528 1.8741528 1.9224693 1.9224693 1.9529537 1.9529537 1.9987847 1.9987847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.10958 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140927 -6.5140927 -6.5140921 -6.5140921 -6.5120024 -6.5120024 -6.5116705 -6.5116705 -6.5045591 -6.5045591 -6.5045391 -6.5045391 -5.7619131 -5.7619131 -3.3038418 -3.3038418 -3.2772155 -3.2772155 -3.2565088 -3.2565088 -1.5153270 -1.5153270 -1.5092800 -1.5092800 -1.5087681 -1.5087681 -1.5056092 -1.5056092 -1.5030862 -1.5030862 -1.5027573 -1.5027573 -1.5019427 -1.5019427 -1.5017769 -1.5017769 -1.4989004 -1.4989004 -1.4969609 -1.4969609 -0.2015419 -0.2015419 -0.1436631 -0.1436631 0.3286589 0.3286589 0.3891053 0.3891053 0.4719428 0.4719428 0.4794692 0.4794692 0.5092480 0.5092480 0.5334727 0.5334727 0.5494296 0.5494296 0.6859429 0.6859429 0.8078115 0.8078115 0.8180603 0.8180603 0.8459557 0.8459557 1.1138527 1.1138527 1.2429342 1.2429342 1.2861121 1.2861121 1.3583055 1.3583055 1.4189471 1.4189471 1.4665663 1.4665663 1.5047304 1.5047304 1.5779311 1.5779311 1.5887635 1.5887635 1.6913015 1.6913015 1.8318679 1.8318679 1.8749544 1.8749544 1.9223122 1.9223122 1.9530114 1.9530114 1.9991681 1.9991681 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 611.755 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11013 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140929 -6.5140922 -6.5140922 -6.5120024 -6.5120024 -6.5116705 -6.5116705 -6.5045590 -6.5045590 -6.5045391 -6.5045391 -5.7619130 -5.7619130 -3.3038432 -3.3038432 -3.2772154 -3.2772154 -3.2565086 -3.2565086 -1.5153198 -1.5153198 -1.5092704 -1.5092704 -1.5087713 -1.5087713 -1.5056123 -1.5056123 -1.5030858 -1.5030858 -1.5027547 -1.5027547 -1.5019453 -1.5019453 -1.5017799 -1.5017799 -1.4988999 -1.4988999 -1.4969609 -1.4969609 -0.2014275 -0.2014275 -0.1435334 -0.1435334 0.3287510 0.3287510 0.3890720 0.3890720 0.4719845 0.4719845 0.4793960 0.4793960 0.5092390 0.5092390 0.5334169 0.5334169 0.5495553 0.5495553 0.6859551 0.6859551 0.8072874 0.8072874 0.8173445 0.8173445 0.8458541 0.8458541 1.1138805 1.1138805 1.2430576 1.2430576 1.2867785 1.2867785 1.3579143 1.3579143 1.4185729 1.4185729 1.4670962 1.4670962 1.5042390 1.5042390 1.5772825 1.5772825 1.5884954 1.5884954 1.6913267 1.6913267 1.8328522 1.8328522 1.8757869 1.8757869 1.9221707 1.9221707 1.9531756 1.9531756 1.9995586 1.9995586 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) : 0.1 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11068 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140931 -6.5140931 -6.5140924 -6.5140924 -6.5120024 -6.5120024 -6.5116705 -6.5116705 -6.5045590 -6.5045590 -6.5045391 -6.5045391 -5.7619129 -5.7619129 -3.3038445 -3.3038445 -3.2772153 -3.2772153 -3.2565085 -3.2565085 -1.5153127 -1.5153127 -1.5092607 -1.5092607 -1.5087744 -1.5087744 -1.5056154 -1.5056154 -1.5030853 -1.5030853 -1.5027522 -1.5027522 -1.5019480 -1.5019480 -1.5017830 -1.5017830 -1.4988994 -1.4988994 -1.4969608 -1.4969608 -0.2013126 -0.2013126 -0.1434032 -0.1434032 0.3288435 0.3288435 0.3890382 0.3890382 0.4720264 0.4720264 0.4793229 0.4793229 0.5092302 0.5092302 0.5333604 0.5333604 0.5496802 0.5496802 0.6859673 0.6859673 0.8067590 0.8067590 0.8166298 0.8166298 0.8457569 0.8457569 1.1139073 1.1139073 1.2431810 1.2431810 1.2874367 1.2874367 1.3575147 1.3575147 1.4182061 1.4182061 1.4676368 1.4676368 1.5037461 1.5037461 1.5766331 1.5766331 1.5882318 1.5882318 1.6913530 1.6913530 1.8338358 1.8338358 1.8766118 1.8766118 1.9220323 1.9220323 1.9533260 1.9533260 1.9999561 1.9999561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11123 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140932 -6.5140932 -6.5140925 -6.5140925 -6.5120023 -6.5120023 -6.5116705 -6.5116705 -6.5045589 -6.5045589 -6.5045391 -6.5045391 -5.7619129 -5.7619129 -3.3038459 -3.3038459 -3.2772151 -3.2772151 -3.2565084 -3.2565084 -1.5153056 -1.5153056 -1.5092510 -1.5092510 -1.5087776 -1.5087776 -1.5056186 -1.5056186 -1.5030848 -1.5030848 -1.5027496 -1.5027496 -1.5019507 -1.5019507 -1.5017860 -1.5017860 -1.4988989 -1.4988989 -1.4969607 -1.4969607 -0.2011971 -0.2011971 -0.1432723 -0.1432723 0.3289364 0.3289364 0.3890040 0.3890040 0.4720684 0.4720684 0.4792501 0.4792501 0.5092216 0.5092216 0.5333034 0.5333034 0.5498044 0.5498044 0.6859794 0.6859794 0.8062264 0.8062264 0.8159162 0.8159162 0.8456642 0.8456642 1.1139332 1.1139332 1.2433046 1.2433046 1.2880865 1.2880865 1.3571067 1.3571067 1.4178471 1.4178471 1.4681876 1.4681876 1.5032517 1.5032517 1.5759830 1.5759830 1.5879729 1.5879729 1.6913807 1.6913807 1.8348186 1.8348186 1.8774287 1.8774287 1.9218976 1.9218976 1.9534628 1.9534628 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11178 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140934 -6.5140934 -6.5140926 -6.5140926 -6.5120023 -6.5120023 -6.5116705 -6.5116705 -6.5045588 -6.5045588 -6.5045392 -6.5045392 -5.7619128 -5.7619128 -3.3038472 -3.3038472 -3.2772150 -3.2772150 -3.2565083 -3.2565083 -1.5152984 -1.5152984 -1.5092413 -1.5092413 -1.5087808 -1.5087808 -1.5056217 -1.5056217 -1.5030844 -1.5030844 -1.5027470 -1.5027470 -1.5019533 -1.5019533 -1.5017890 -1.5017890 -1.4988983 -1.4988983 -1.4969606 -1.4969606 -0.2010810 -0.2010810 -0.1431407 -0.1431407 0.3290296 0.3290296 0.3889694 0.3889694 0.4721105 0.4721105 0.4791776 0.4791776 0.5092134 0.5092134 0.5332457 0.5332457 0.5499278 0.5499278 0.6859915 0.6859915 0.8056897 0.8056897 0.8152038 0.8152038 0.8455756 0.8455756 1.1139580 1.1139580 1.2434283 1.2434283 1.2887276 1.2887276 1.3566907 1.3566907 1.4174961 1.4174961 1.4687486 1.4687486 1.5027560 1.5027560 1.5753321 1.5753321 1.5877187 1.5877187 1.6914095 1.6914095 1.8358007 1.8358007 1.8782368 1.8782368 1.9217673 1.9217673 1.9535859 1.9535859 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11233 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140936 -6.5140928 -6.5140928 -6.5120023 -6.5120023 -6.5116705 -6.5116705 -6.5045588 -6.5045588 -6.5045392 -6.5045392 -5.7619127 -5.7619127 -3.3038486 -3.3038486 -3.2772149 -3.2772149 -3.2565082 -3.2565082 -1.5152911 -1.5152911 -1.5092315 -1.5092315 -1.5087840 -1.5087840 -1.5056249 -1.5056249 -1.5030839 -1.5030839 -1.5027444 -1.5027444 -1.5019560 -1.5019560 -1.5017921 -1.5017921 -1.4988978 -1.4988978 -1.4969606 -1.4969606 -0.2009644 -0.2009644 -0.1430085 -0.1430085 0.3291233 0.3291233 0.3889343 0.3889343 0.4721528 0.4721528 0.4791053 0.4791053 0.5092055 0.5092055 0.5331875 0.5331875 0.5500505 0.5500505 0.6860036 0.6860036 0.8051492 0.8051492 0.8144926 0.8144926 0.8454912 0.8454912 1.1139819 1.1139819 1.2435521 1.2435521 1.2893598 1.2893598 1.3562669 1.3562669 1.4171533 1.4171533 1.4693194 1.4693194 1.5022588 1.5022588 1.5746806 1.5746806 1.5874690 1.5874690 1.6914395 1.6914395 1.8367819 1.8367819 1.8790353 1.8790353 1.9216419 1.9216419 1.9536955 1.9536955 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11289 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140938 -6.5140938 -6.5140929 -6.5140929 -6.5120022 -6.5120022 -6.5116705 -6.5116705 -6.5045587 -6.5045587 -6.5045392 -6.5045392 -5.7619126 -5.7619126 -3.3038500 -3.3038500 -3.2772148 -3.2772148 -3.2565081 -3.2565081 -1.5152839 -1.5152839 -1.5092217 -1.5092217 -1.5087873 -1.5087873 -1.5056280 -1.5056280 -1.5030834 -1.5030834 -1.5027417 -1.5027417 -1.5019587 -1.5019587 -1.5017951 -1.5017951 -1.4988973 -1.4988973 -1.4969605 -1.4969605 -0.2008472 -0.2008472 -0.1428757 -0.1428757 0.3292173 0.3292173 0.3888987 0.3888987 0.4721952 0.4721952 0.4790332 0.4790332 0.5091978 0.5091978 0.5331285 0.5331285 0.5501724 0.5501724 0.6860156 0.6860156 0.8046049 0.8046049 0.8137826 0.8137826 0.8454108 0.8454108 1.1140047 1.1140047 1.2436760 1.2436760 1.2899828 1.2899828 1.3558354 1.3558354 1.4168189 1.4168189 1.4698999 1.4698999 1.5017603 1.5017603 1.5740286 1.5740286 1.5872240 1.5872240 1.6914708 1.6914708 1.8377623 1.8377623 1.8798236 1.8798236 1.9215223 1.9215223 1.9537917 1.9537917 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11344 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140940 -6.5140940 -6.5140930 -6.5140930 -6.5120022 -6.5120022 -6.5116705 -6.5116705 -6.5045587 -6.5045587 -6.5045392 -6.5045392 -5.7619126 -5.7619126 -3.3038513 -3.3038513 -3.2772146 -3.2772146 -3.2565080 -3.2565080 -1.5152766 -1.5152766 -1.5092118 -1.5092118 -1.5087905 -1.5087905 -1.5056312 -1.5056312 -1.5030830 -1.5030830 -1.5027391 -1.5027391 -1.5019613 -1.5019613 -1.5017982 -1.5017982 -1.4988968 -1.4988968 -1.4969604 -1.4969604 -0.2007294 -0.2007294 -0.1427423 -0.1427423 0.3293117 0.3293117 0.3888627 0.3888627 0.4722378 0.4722378 0.4789614 0.4789614 0.5091905 0.5091905 0.5330690 0.5330690 0.5502935 0.5502935 0.6860276 0.6860276 0.8040570 0.8040570 0.8130738 0.8130738 0.8453342 0.8453342 1.1140266 1.1140266 1.2438000 1.2438000 1.2905962 1.2905962 1.3553965 1.3553965 1.4164932 1.4164932 1.4704896 1.4704896 1.5012605 1.5012605 1.5733760 1.5733760 1.5869836 1.5869836 1.6915032 1.6915032 1.8387417 1.8387417 1.8806008 1.8806008 1.9214092 1.9214092 1.9538744 1.9538744 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11399 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140942 -6.5140942 -6.5140932 -6.5140932 -6.5120022 -6.5120022 -6.5116705 -6.5116705 -6.5045586 -6.5045586 -6.5045392 -6.5045392 -5.7619125 -5.7619125 -3.3038527 -3.3038527 -3.2772145 -3.2772145 -3.2565079 -3.2565079 -1.5152693 -1.5152693 -1.5092019 -1.5092019 -1.5087937 -1.5087937 -1.5056344 -1.5056344 -1.5030825 -1.5030825 -1.5027365 -1.5027365 -1.5019640 -1.5019640 -1.5018012 -1.5018012 -1.4988962 -1.4988962 -1.4969604 -1.4969604 -0.2006111 -0.2006111 -0.1426081 -0.1426081 0.3294065 0.3294065 0.3888262 0.3888262 0.4722806 0.4722806 0.4788898 0.4788898 0.5091834 0.5091834 0.5330088 0.5330088 0.5504138 0.5504138 0.6860396 0.6860396 0.8035057 0.8035057 0.8123664 0.8123664 0.8452614 0.8452614 1.1140474 1.1140474 1.2439241 1.2439241 1.2911999 1.2911999 1.3549504 1.3549504 1.4161764 1.4161764 1.4710884 1.4710884 1.5007595 1.5007595 1.5727231 1.5727231 1.5867478 1.5867478 1.6915367 1.6915367 1.8397203 1.8397203 1.8813660 1.8813660 1.9213034 1.9213034 1.9539439 1.9539439 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11454 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140944 -6.5140944 -6.5140933 -6.5140933 -6.5120022 -6.5120022 -6.5116705 -6.5116705 -6.5045585 -6.5045585 -6.5045392 -6.5045392 -5.7619124 -5.7619124 -3.3038541 -3.3038541 -3.2772144 -3.2772144 -3.2565077 -3.2565077 -1.5152620 -1.5152620 -1.5091920 -1.5091920 -1.5087970 -1.5087970 -1.5056376 -1.5056376 -1.5030821 -1.5030821 -1.5027338 -1.5027338 -1.5019667 -1.5019667 -1.5018043 -1.5018043 -1.4988957 -1.4988957 -1.4969603 -1.4969603 -0.2004923 -0.2004923 -0.1424734 -0.1424734 0.3295016 0.3295016 0.3887892 0.3887892 0.4723234 0.4723234 0.4788184 0.4788184 0.5091766 0.5091766 0.5329479 0.5329479 0.5505334 0.5505334 0.6860515 0.6860515 0.8029510 0.8029510 0.8116602 0.8116602 0.8451922 0.8451922 1.1140672 1.1140672 1.2440483 1.2440483 1.2917936 1.2917936 1.3544973 1.3544973 1.4158688 1.4158688 1.4716961 1.4716961 1.5002572 1.5002572 1.5720698 1.5720698 1.5865166 1.5865166 1.6915714 1.6915714 1.8406980 1.8406980 1.8821184 1.8821184 1.9212059 1.9212059 1.9540001 1.9540001 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11509 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140946 -6.5140946 -6.5140934 -6.5140934 -6.5120021 -6.5120021 -6.5116705 -6.5116705 -6.5045585 -6.5045585 -6.5045392 -6.5045392 -5.7619123 -5.7619123 -3.3038555 -3.3038555 -3.2772142 -3.2772142 -3.2565076 -3.2565076 -1.5152546 -1.5152546 -1.5091820 -1.5091820 -1.5088002 -1.5088002 -1.5056408 -1.5056408 -1.5030816 -1.5030816 -1.5027312 -1.5027312 -1.5019694 -1.5019694 -1.5018074 -1.5018074 -1.4988951 -1.4988951 -1.4969602 -1.4969602 -0.2003729 -0.2003729 -0.1423380 -0.1423380 0.3295972 0.3295972 0.3887518 0.3887518 0.4723665 0.4723665 0.4787474 0.4787474 0.5091701 0.5091701 0.5328864 0.5328864 0.5506521 0.5506521 0.6860634 0.6860634 0.8023932 0.8023932 0.8109554 0.8109554 0.8451265 0.8451265 1.1140859 1.1140859 1.2441727 1.2441727 1.2923769 1.2923769 1.3540373 1.3540373 1.4155706 1.4155706 1.4723124 1.4723124 1.4997537 1.4997537 1.5714163 1.5714163 1.5862900 1.5862900 1.6916073 1.6916073 1.8416747 1.8416747 1.8828568 1.8828568 1.9211176 1.9211176 1.9540433 1.9540433 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11564 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140948 -6.5140948 -6.5140935 -6.5140935 -6.5120021 -6.5120021 -6.5116705 -6.5116705 -6.5045584 -6.5045584 -6.5045392 -6.5045392 -5.7619123 -5.7619123 -3.3038569 -3.3038569 -3.2772141 -3.2772141 -3.2565075 -3.2565075 -1.5152473 -1.5152473 -1.5091720 -1.5091720 -1.5088035 -1.5088035 -1.5056440 -1.5056440 -1.5030812 -1.5030812 -1.5027285 -1.5027285 -1.5019721 -1.5019721 -1.5018104 -1.5018104 -1.4988946 -1.4988946 -1.4969601 -1.4969601 -0.2002529 -0.2002529 -0.1422020 -0.1422020 0.3296931 0.3296931 0.3887139 0.3887139 0.4724096 0.4724096 0.4786765 0.4786765 0.5091639 0.5091639 0.5328242 0.5328242 0.5507700 0.5507700 0.6860752 0.6860752 0.8018323 0.8018323 0.8102519 0.8102519 0.8450643 0.8450643 1.1141036 1.1141036 1.2442972 1.2442972 1.2929498 1.2929498 1.3535708 1.3535708 1.4152820 1.4152820 1.4729370 1.4729370 1.4992491 1.4992491 1.5707626 1.5707626 1.5860679 1.5860679 1.6916442 1.6916442 1.8426504 1.8426504 1.8835803 1.8835803 1.9210395 1.9210395 1.9540736 1.9540736 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11619 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140950 -6.5140950 -6.5140937 -6.5140937 -6.5120021 -6.5120021 -6.5116705 -6.5116705 -6.5045584 -6.5045584 -6.5045392 -6.5045392 -5.7619122 -5.7619122 -3.3038583 -3.3038583 -3.2772140 -3.2772140 -3.2565074 -3.2565074 -1.5152398 -1.5152398 -1.5091619 -1.5091619 -1.5088068 -1.5088068 -1.5056472 -1.5056472 -1.5030807 -1.5030807 -1.5027259 -1.5027259 -1.5019747 -1.5019747 -1.5018135 -1.5018135 -1.4988940 -1.4988940 -1.4969600 -1.4969600 -0.2001324 -0.2001324 -0.1420653 -0.1420653 0.3297894 0.3297894 0.3886755 0.3886755 0.4724529 0.4724529 0.4786060 0.4786060 0.5091580 0.5091580 0.5327614 0.5327614 0.5508870 0.5508870 0.6860870 0.6860870 0.8012685 0.8012685 0.8095497 0.8095497 0.8450053 0.8450053 1.1141203 1.1141203 1.2444218 1.2444218 1.2935117 1.2935117 1.3530979 1.3530979 1.4150032 1.4150032 1.4735697 1.4735697 1.4987434 1.4987434 1.5701089 1.5701089 1.5858504 1.5858504 1.6916823 1.6916823 1.8436251 1.8436251 1.8842876 1.8842876 1.9209727 1.9209727 1.9540910 1.9540910 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)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.11674 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140952 -6.5140938 -6.5140938 -6.5120020 -6.5120020 -6.5116705 -6.5116705 -6.5045583 -6.5045583 -6.5045392 -6.5045392 -5.7619121 -5.7619121 -3.3038597 -3.3038597 -3.2772139 -3.2772139 -3.2565073 -3.2565073 -1.5152324 -1.5152324 -1.5091518 -1.5091518 -1.5088101 -1.5088101 -1.5056504 -1.5056504 -1.5030803 -1.5030803 -1.5027232 -1.5027232 -1.5019774 -1.5019774 -1.5018166 -1.5018166 -1.4988935 -1.4988935 -1.4969600 -1.4969600 -0.2000113 -0.2000113 -0.1419280 -0.1419280 0.3298861 0.3298861 0.3886367 0.3886367 0.4724963 0.4724963 0.4785356 0.4785356 0.5091524 0.5091524 0.5326979 0.5326979 0.5510032 0.5510032 0.6860987 0.6860987 0.8007019 0.8007019 0.8088490 0.8088490 0.8449496 0.8449496 1.1141359 1.1141359 1.2445465 1.2445465 1.2940626 1.2940626 1.3526187 1.3526187 1.4147346 1.4147346 1.4742102 1.4742102 1.4982367 1.4982367 1.5694551 1.5694551 1.5856374 1.5856374 1.6917214 1.6917214 1.8445987 1.8445987 1.8849777 1.8849777 1.9209184 1.9209184 1.9540958 1.9540958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11729 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140954 -6.5140939 -6.5140939 -6.5120020 -6.5120020 -6.5116705 -6.5116705 -6.5045582 -6.5045582 -6.5045392 -6.5045392 -5.7619120 -5.7619120 -3.3038611 -3.3038611 -3.2772137 -3.2772137 -3.2565072 -3.2565072 -1.5152249 -1.5152249 -1.5091417 -1.5091417 -1.5088134 -1.5088134 -1.5056536 -1.5056536 -1.5030798 -1.5030798 -1.5027205 -1.5027205 -1.5019801 -1.5019801 -1.5018197 -1.5018197 -1.4988929 -1.4988929 -1.4969599 -1.4969599 -0.1998896 -0.1998896 -0.1417901 -0.1417901 0.3299831 0.3299831 0.3885973 0.3885973 0.4725399 0.4725399 0.4784656 0.4784656 0.5091471 0.5091471 0.5326337 0.5326337 0.5511185 0.5511185 0.6861104 0.6861104 0.8001326 0.8001326 0.8081497 0.8081497 0.8448970 0.8448970 1.1141505 1.1141505 1.2446714 1.2446714 1.2946021 1.2946021 1.3521335 1.3521335 1.4144762 1.4144762 1.4748583 1.4748583 1.4977290 1.4977290 1.5688015 1.5688015 1.5854290 1.5854290 1.6917617 1.6917617 1.8455713 1.8455713 1.8856493 1.8856493 1.9208777 1.9208777 1.9540880 1.9540880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11784 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140956 -6.5140956 -6.5140941 -6.5140941 -6.5120020 -6.5120020 -6.5116705 -6.5116705 -6.5045582 -6.5045582 -6.5045393 -6.5045393 -5.7619119 -5.7619119 -3.3038625 -3.3038625 -3.2772136 -3.2772136 -3.2565071 -3.2565071 -1.5152174 -1.5152174 -1.5091315 -1.5091315 -1.5088167 -1.5088167 -1.5056569 -1.5056569 -1.5030794 -1.5030794 -1.5027178 -1.5027178 -1.5019828 -1.5019828 -1.5018227 -1.5018227 -1.4988924 -1.4988924 -1.4969598 -1.4969598 -0.1997674 -0.1997674 -0.1416515 -0.1416515 0.3300805 0.3300805 0.3885575 0.3885575 0.4725836 0.4725836 0.4783957 0.4783957 0.5091421 0.5091421 0.5325688 0.5325688 0.5512330 0.5512330 0.6861221 0.6861221 0.7995608 0.7995608 0.8074519 0.8074519 0.8448474 0.8448474 1.1141640 1.1141640 1.2447963 1.2447963 1.2951299 1.2951299 1.3516424 1.3516424 1.4142283 1.4142283 1.4755137 1.4755137 1.4972205 1.4972205 1.5681480 1.5681480 1.5852250 1.5852250 1.6918029 1.6918029 1.8465427 1.8465427 1.8863010 1.8863010 1.9208520 1.9208520 1.9540680 1.9540680 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11839 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140958 -6.5140942 -6.5140942 -6.5120019 -6.5120019 -6.5116705 -6.5116705 -6.5045581 -6.5045581 -6.5045393 -6.5045393 -5.7619119 -5.7619119 -3.3038639 -3.3038639 -3.2772135 -3.2772135 -3.2565069 -3.2565069 -1.5152099 -1.5152099 -1.5091213 -1.5091213 -1.5088200 -1.5088200 -1.5056601 -1.5056601 -1.5030790 -1.5030790 -1.5027151 -1.5027151 -1.5019855 -1.5019855 -1.5018258 -1.5018258 -1.4988918 -1.4988918 -1.4969597 -1.4969597 -0.1996447 -0.1996447 -0.1415123 -0.1415123 0.3301783 0.3301783 0.3885172 0.3885172 0.4726274 0.4726274 0.4783262 0.4783262 0.5091374 0.5091374 0.5325033 0.5325033 0.5513466 0.5513466 0.6861337 0.6861337 0.7989866 0.7989866 0.8067555 0.8067555 0.8448007 0.8448007 1.1141764 1.1141764 1.2449214 1.2449214 1.2956459 1.2956459 1.3511457 1.3511457 1.4139912 1.4139912 1.4761762 1.4761762 1.4967111 1.4967111 1.5674949 1.5674949 1.5850256 1.5850256 1.6918453 1.6918453 1.8475130 1.8475130 1.8869316 1.8869316 1.9208426 1.9208426 1.9540357 1.9540357 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11894 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140960 -6.5140960 -6.5140943 -6.5140943 -6.5120019 -6.5120019 -6.5116705 -6.5116705 -6.5045580 -6.5045580 -6.5045393 -6.5045393 -5.7619118 -5.7619118 -3.3038653 -3.3038653 -3.2772133 -3.2772133 -3.2565068 -3.2565068 -1.5152024 -1.5152024 -1.5091110 -1.5091110 -1.5088234 -1.5088234 -1.5056634 -1.5056634 -1.5030785 -1.5030785 -1.5027124 -1.5027124 -1.5019882 -1.5019882 -1.5018289 -1.5018289 -1.4988912 -1.4988912 -1.4969596 -1.4969596 -0.1995213 -0.1995213 -0.1413724 -0.1413724 0.3302765 0.3302765 0.3884764 0.3884764 0.4726714 0.4726714 0.4782569 0.4782569 0.5091330 0.5091330 0.5324370 0.5324370 0.5514592 0.5514592 0.6861452 0.6861452 0.7984100 0.7984100 0.8060607 0.8060607 0.8447568 0.8447568 1.1141878 1.1141878 1.2450466 1.2450466 1.2961497 1.2961497 1.3506435 1.3506435 1.4137650 1.4137650 1.4768456 1.4768456 1.4962010 1.4962010 1.5668421 1.5668421 1.5848306 1.5848306 1.6918887 1.6918887 1.8484821 1.8484821 1.8875396 1.8875396 1.9208507 1.9208507 1.9539914 1.9539914 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.11949 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140962 -6.5140962 -6.5140945 -6.5140945 -6.5120019 -6.5120019 -6.5116705 -6.5116705 -6.5045580 -6.5045580 -6.5045393 -6.5045393 -5.7619117 -5.7619117 -3.3038668 -3.3038668 -3.2772132 -3.2772132 -3.2565067 -3.2565067 -1.5151948 -1.5151948 -1.5091007 -1.5091007 -1.5088267 -1.5088267 -1.5056666 -1.5056666 -1.5030781 -1.5030781 -1.5027097 -1.5027097 -1.5019909 -1.5019909 -1.5018320 -1.5018320 -1.4988907 -1.4988907 -1.4969595 -1.4969595 -0.1993975 -0.1993975 -0.1412319 -0.1412319 0.3303750 0.3303750 0.3884351 0.3884351 0.4727155 0.4727155 0.4781879 0.4781879 0.5091289 0.5091289 0.5323700 0.5323700 0.5515710 0.5515710 0.6861566 0.6861566 0.7978312 0.7978312 0.8053673 0.8053673 0.8447157 0.8447157 1.1141980 1.1141980 1.2451718 1.2451718 1.2966411 1.2966411 1.3501360 1.3501360 1.4135500 1.4135500 1.4775215 1.4775215 1.4956902 1.4956902 1.5661898 1.5661898 1.5846401 1.5846401 1.6919331 1.6919331 1.8494500 1.8494500 1.8881236 1.8881236 1.9208777 1.9208777 1.9539352 1.9539352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12004 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140964 -6.5140964 -6.5140946 -6.5140946 -6.5120018 -6.5120018 -6.5116705 -6.5116705 -6.5045579 -6.5045579 -6.5045393 -6.5045393 -5.7619116 -5.7619116 -3.3038682 -3.3038682 -3.2772131 -3.2772131 -3.2565066 -3.2565066 -1.5151872 -1.5151872 -1.5090904 -1.5090904 -1.5088301 -1.5088301 -1.5056699 -1.5056699 -1.5030777 -1.5030777 -1.5027070 -1.5027070 -1.5019937 -1.5019937 -1.5018351 -1.5018351 -1.4988901 -1.4988901 -1.4969594 -1.4969594 -0.1992730 -0.1992730 -0.1410908 -0.1410908 0.3304739 0.3304739 0.3883932 0.3883932 0.4727597 0.4727597 0.4781191 0.4781191 0.5091251 0.5091251 0.5323023 0.5323023 0.5516818 0.5516818 0.6861680 0.6861680 0.7972504 0.7972504 0.8046755 0.8046755 0.8446773 0.8446773 1.1142072 1.1142072 1.2452972 1.2452972 1.2971198 1.2971198 1.3496233 1.3496233 1.4133463 1.4133463 1.4782037 1.4782037 1.4951789 1.4951789 1.5655382 1.5655382 1.5844540 1.5844540 1.6919785 1.6919785 1.8504166 1.8504166 1.8886822 1.8886822 1.9209252 1.9209252 1.9538674 1.9538674 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12059 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140966 -6.5140966 -6.5140947 -6.5140947 -6.5120018 -6.5120018 -6.5116705 -6.5116705 -6.5045578 -6.5045578 -6.5045393 -6.5045393 -5.7619115 -5.7619115 -3.3038697 -3.3038697 -3.2772129 -3.2772129 -3.2565065 -3.2565065 -1.5151796 -1.5151796 -1.5090800 -1.5090800 -1.5088334 -1.5088334 -1.5056732 -1.5056732 -1.5030772 -1.5030772 -1.5027042 -1.5027042 -1.5019964 -1.5019964 -1.5018382 -1.5018382 -1.4988895 -1.4988895 -1.4969594 -1.4969594 -0.1991481 -0.1991481 -0.1409490 -0.1409490 0.3305732 0.3305732 0.3883509 0.3883509 0.4728041 0.4728041 0.4780506 0.4780506 0.5091216 0.5091216 0.5322340 0.5322340 0.5517916 0.5517916 0.6861794 0.6861794 0.7966675 0.7966675 0.8039853 0.8039853 0.8446414 0.8446414 1.1142153 1.1142153 1.2454227 1.2454227 1.2975856 1.2975856 1.3491057 1.3491057 1.4131541 1.4131541 1.4788920 1.4788920 1.4946670 1.4946670 1.5648872 1.5648872 1.5842723 1.5842723 1.6920250 1.6920250 1.8513820 1.8513820 1.8892141 1.8892141 1.9209943 1.9209943 1.9537881 1.9537881 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12115 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140968 -6.5140968 -6.5140949 -6.5140949 -6.5120018 -6.5120018 -6.5116705 -6.5116705 -6.5045578 -6.5045578 -6.5045393 -6.5045393 -5.7619114 -5.7619114 -3.3038711 -3.3038711 -3.2772128 -3.2772128 -3.2565063 -3.2565063 -1.5151719 -1.5151719 -1.5090696 -1.5090696 -1.5088368 -1.5088368 -1.5056764 -1.5056764 -1.5030768 -1.5030768 -1.5027015 -1.5027015 -1.5019991 -1.5019991 -1.5018413 -1.5018413 -1.4988890 -1.4988890 -1.4969593 -1.4969593 -0.1990225 -0.1990225 -0.1408066 -0.1408066 0.3306728 0.3306728 0.3883081 0.3883081 0.4728486 0.4728486 0.4779824 0.4779824 0.5091184 0.5091184 0.5321648 0.5321648 0.5519006 0.5519006 0.6861906 0.6861906 0.7960827 0.7960827 0.8032967 0.8032967 0.8446080 0.8446080 1.1142223 1.1142223 1.2455482 1.2455482 1.2980382 1.2980382 1.3485833 1.3485833 1.4129737 1.4129737 1.4795862 1.4795862 1.4941548 1.4941548 1.5642371 1.5642371 1.5840950 1.5840950 1.6920724 1.6920724 1.8523460 1.8523460 1.8897177 1.8897177 1.9210864 1.9210864 1.9536975 1.9536975 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12170 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140970 -6.5140970 -6.5140950 -6.5140950 -6.5120017 -6.5120017 -6.5116705 -6.5116705 -6.5045577 -6.5045577 -6.5045393 -6.5045393 -5.7619114 -5.7619114 -3.3038726 -3.3038726 -3.2772127 -3.2772127 -3.2565062 -3.2565062 -1.5151643 -1.5151643 -1.5090592 -1.5090592 -1.5088402 -1.5088402 -1.5056797 -1.5056797 -1.5030764 -1.5030764 -1.5026988 -1.5026988 -1.5020018 -1.5020018 -1.5018444 -1.5018444 -1.4988884 -1.4988884 -1.4969592 -1.4969592 -0.1988964 -0.1988964 -0.1406635 -0.1406635 0.3307728 0.3307728 0.3882647 0.3882647 0.4728932 0.4728932 0.4779144 0.4779144 0.5091155 0.5091155 0.5320950 0.5320950 0.5520085 0.5520085 0.6862018 0.6862018 0.7954961 0.7954961 0.8026097 0.8026097 0.8445771 0.8445771 1.1142281 1.1142281 1.2456738 1.2456738 1.2984774 1.2984774 1.3480562 1.3480562 1.4128051 1.4128051 1.4802858 1.4802858 1.4936423 1.4936423 1.5635880 1.5635880 1.5839220 1.5839220 1.6921208 1.6921208 1.8533086 1.8533086 1.8901919 1.8901919 1.9212028 1.9212028 1.9535958 1.9535958 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)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12225 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140972 -6.5140952 -6.5140952 -6.5120017 -6.5120017 -6.5116705 -6.5116705 -6.5045576 -6.5045576 -6.5045393 -6.5045393 -5.7619113 -5.7619113 -3.3038740 -3.3038740 -3.2772125 -3.2772125 -3.2565061 -3.2565061 -1.5151566 -1.5151566 -1.5090487 -1.5090487 -1.5088436 -1.5088436 -1.5056830 -1.5056830 -1.5030760 -1.5030760 -1.5026960 -1.5026960 -1.5020045 -1.5020045 -1.5018475 -1.5018475 -1.4988878 -1.4988878 -1.4969591 -1.4969591 -0.1987698 -0.1987698 -0.1405198 -0.1405198 0.3308731 0.3308731 0.3882208 0.3882208 0.4729379 0.4729379 0.4778467 0.4778467 0.5091129 0.5091129 0.5320244 0.5320244 0.5521155 0.5521155 0.6862129 0.6862129 0.7949079 0.7949079 0.8019244 0.8019244 0.8445485 0.8445485 1.1142329 1.1142329 1.2457995 1.2457995 1.2989030 1.2989030 1.3475247 1.3475247 1.4126485 1.4126485 1.4809907 1.4809907 1.4931296 1.4931296 1.5629399 1.5629399 1.5837534 1.5837534 1.6921702 1.6921702 1.8542699 1.8542699 1.8906354 1.8906354 1.9213447 1.9213447 1.9534831 1.9534831 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12280 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140974 -6.5140974 -6.5140953 -6.5140953 -6.5120017 -6.5120017 -6.5116705 -6.5116705 -6.5045576 -6.5045576 -6.5045393 -6.5045393 -5.7619112 -5.7619112 -3.3038755 -3.3038755 -3.2772124 -3.2772124 -3.2565060 -3.2565060 -1.5151488 -1.5151488 -1.5090382 -1.5090382 -1.5088470 -1.5088470 -1.5056863 -1.5056863 -1.5030756 -1.5030756 -1.5026933 -1.5026933 -1.5020072 -1.5020072 -1.5018506 -1.5018506 -1.4988872 -1.4988872 -1.4969590 -1.4969590 -0.1986426 -0.1986426 -0.1403755 -0.1403755 0.3309739 0.3309739 0.3881764 0.3881764 0.4729828 0.4729828 0.4777793 0.4777793 0.5091106 0.5091106 0.5319531 0.5319531 0.5522215 0.5522215 0.6862240 0.6862240 0.7943180 0.7943180 0.8012408 0.8012408 0.8445223 0.8445223 1.1142365 1.1142365 1.2459253 1.2459253 1.2993148 1.2993148 1.3469888 1.3469888 1.4125041 1.4125041 1.4817007 1.4817007 1.4926168 1.4926168 1.5622932 1.5622932 1.5835891 1.5835891 1.6922206 1.6922206 1.8552296 1.8552296 1.8910470 1.8910470 1.9215132 1.9215132 1.9533598 1.9533598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12335 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140976 -6.5140954 -6.5140954 -6.5120016 -6.5120016 -6.5116705 -6.5116705 -6.5045575 -6.5045575 -6.5045393 -6.5045393 -5.7619111 -5.7619111 -3.3038769 -3.3038769 -3.2772123 -3.2772123 -3.2565059 -3.2565059 -1.5151411 -1.5151411 -1.5090276 -1.5090276 -1.5088504 -1.5088504 -1.5056896 -1.5056896 -1.5030752 -1.5030752 -1.5026905 -1.5026905 -1.5020099 -1.5020099 -1.5018536 -1.5018536 -1.4988866 -1.4988866 -1.4969589 -1.4969589 -0.1985148 -0.1985148 -0.1402305 -0.1402305 0.3310749 0.3310749 0.3881315 0.3881315 0.4730278 0.4730278 0.4777121 0.4777121 0.5091086 0.5091086 0.5318810 0.5318810 0.5523264 0.5523264 0.6862349 0.6862349 0.7937266 0.7937266 0.8005588 0.8005588 0.8444982 0.8444982 1.1142390 1.1142390 1.2460511 1.2460511 1.2997125 1.2997125 1.3464487 1.3464487 1.4123720 1.4123720 1.4824154 1.4824154 1.4921040 1.4921040 1.5616478 1.5616478 1.5834291 1.5834291 1.6922720 1.6922720 1.8561879 1.8561879 1.8914258 1.8914258 1.9217091 1.9217091 1.9532258 1.9532258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.12390 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140978 -6.5140956 -6.5140956 -6.5120016 -6.5120016 -6.5116705 -6.5116705 -6.5045574 -6.5045574 -6.5045393 -6.5045393 -5.7619110 -5.7619110 -3.3038784 -3.3038784 -3.2772121 -3.2772121 -3.2565057 -3.2565057 -1.5151333 -1.5151333 -1.5090170 -1.5090170 -1.5088539 -1.5088539 -1.5056929 -1.5056929 -1.5030748 -1.5030748 -1.5026877 -1.5026877 -1.5020127 -1.5020127 -1.5018567 -1.5018567 -1.4988860 -1.4988860 -1.4969588 -1.4969588 -0.1983865 -0.1983865 -0.1400849 -0.1400849 0.3311763 0.3311763 0.3880860 0.3880860 0.4730729 0.4730729 0.4776452 0.4776452 0.5091069 0.5091069 0.5318082 0.5318082 0.5524304 0.5524304 0.6862458 0.6862458 0.7931337 0.7931337 0.7998786 0.7998786 0.8444763 0.8444763 1.1142404 1.1142404 1.2461769 1.2461769 1.3000959 1.3000959 1.3459046 1.3459046 1.4122524 1.4122524 1.4831345 1.4831345 1.4915914 1.4915914 1.5610040 1.5610040 1.5832733 1.5832733 1.6923242 1.6923242 1.8571447 1.8571447 1.8917709 1.8917709 1.9219334 1.9219334 1.9530816 1.9530816 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.12445 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140980 -6.5140980 -6.5140957 -6.5140957 -6.5120015 -6.5120015 -6.5116705 -6.5116705 -6.5045574 -6.5045574 -6.5045394 -6.5045394 -5.7619110 -5.7619110 -3.3038799 -3.3038799 -3.2772120 -3.2772120 -3.2565056 -3.2565056 -1.5151255 -1.5151255 -1.5090064 -1.5090064 -1.5088573 -1.5088573 -1.5056962 -1.5056962 -1.5030744 -1.5030744 -1.5026850 -1.5026850 -1.5020154 -1.5020154 -1.5018598 -1.5018598 -1.4988854 -1.4988854 -1.4969587 -1.4969587 -0.1982576 -0.1982576 -0.1399387 -0.1399387 0.3312781 0.3312781 0.3880401 0.3880401 0.4731182 0.4731182 0.4775786 0.4775786 0.5091056 0.5091056 0.5317346 0.5317346 0.5525333 0.5525333 0.6862565 0.6862565 0.7925396 0.7925396 0.7992001 0.7992001 0.8444565 0.8444565 1.1142406 1.1142406 1.2463028 1.2463028 1.3004648 1.3004648 1.3453565 1.3453565 1.4121453 1.4121453 1.4838578 1.4838578 1.4910790 1.4910790 1.5603619 1.5603619 1.5831217 1.5831217 1.6923775 1.6923775 1.8580998 1.8580998 1.8920818 1.8920818 1.9221865 1.9221865 1.9529271 1.9529271 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12500 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140982 -6.5140982 -6.5140958 -6.5140958 -6.5120015 -6.5120015 -6.5116705 -6.5116705 -6.5045573 -6.5045573 -6.5045394 -6.5045394 -5.7619109 -5.7619109 -3.3038814 -3.3038814 -3.2772118 -3.2772118 -3.2565055 -3.2565055 -1.5151177 -1.5151177 -1.5089958 -1.5089958 -1.5088607 -1.5088607 -1.5056996 -1.5056996 -1.5030740 -1.5030740 -1.5026822 -1.5026822 -1.5020181 -1.5020181 -1.5018629 -1.5018629 -1.4988849 -1.4988849 -1.4969586 -1.4969586 -0.1981282 -0.1981282 -0.1397918 -0.1397918 0.3313802 0.3313802 0.3879935 0.3879935 0.4731635 0.4731635 0.4775122 0.4775122 0.5091045 0.5091045 0.5316603 0.5316603 0.5526352 0.5526352 0.6862672 0.6862672 0.7919442 0.7919442 0.7985235 0.7985235 0.8444387 0.8444387 1.1142396 1.1142396 1.2464288 1.2464288 1.3008191 1.3008191 1.3448047 1.3448047 1.4120508 1.4120508 1.4845849 1.4845849 1.4905671 1.4905671 1.5597217 1.5597217 1.5829744 1.5829744 1.6924316 1.6924316 1.8590533 1.8590533 1.8923579 1.8923579 1.9224689 1.9224689 1.9527628 1.9527628 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12555 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140984 -6.5140984 -6.5140960 -6.5140960 -6.5120015 -6.5120015 -6.5116705 -6.5116705 -6.5045572 -6.5045572 -6.5045394 -6.5045394 -5.7619108 -5.7619108 -3.3038829 -3.3038829 -3.2772117 -3.2772117 -3.2565054 -3.2565054 -1.5151098 -1.5151098 -1.5089851 -1.5089851 -1.5088642 -1.5088642 -1.5057029 -1.5057029 -1.5030736 -1.5030736 -1.5026794 -1.5026794 -1.5020208 -1.5020208 -1.5018660 -1.5018660 -1.4988843 -1.4988843 -1.4969585 -1.4969585 -0.1979982 -0.1979982 -0.1396443 -0.1396443 0.3314827 0.3314827 0.3879465 0.3879465 0.4732090 0.4732090 0.4774462 0.4774462 0.5091038 0.5091038 0.5315852 0.5315852 0.5527360 0.5527360 0.6862778 0.6862778 0.7913476 0.7913476 0.7978486 0.7978486 0.8444229 0.8444229 1.1142375 1.1142375 1.2465547 1.2465547 1.3011586 1.3011586 1.3442493 1.3442493 1.4119690 1.4119690 1.4853157 1.4853157 1.4900557 1.4900557 1.5590835 1.5590835 1.5828313 1.5828313 1.6924867 1.6924867 1.8600052 1.8600052 1.8925991 1.8925991 1.9227806 1.9227806 1.9525886 1.9525886 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.12610 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140986 -6.5140986 -6.5140961 -6.5140961 -6.5120014 -6.5120014 -6.5116705 -6.5116705 -6.5045572 -6.5045572 -6.5045394 -6.5045394 -5.7619107 -5.7619107 -3.3038844 -3.3038844 -3.2772116 -3.2772116 -3.2565052 -3.2565052 -1.5151019 -1.5151019 -1.5089743 -1.5089743 -1.5088677 -1.5088677 -1.5057062 -1.5057062 -1.5030733 -1.5030733 -1.5026767 -1.5026767 -1.5020235 -1.5020235 -1.5018691 -1.5018691 -1.4988837 -1.4988837 -1.4969584 -1.4969584 -0.1978677 -0.1978677 -0.1394962 -0.1394962 0.3315855 0.3315855 0.3878988 0.3878988 0.4732546 0.4732546 0.4773804 0.4773804 0.5091033 0.5091033 0.5315093 0.5315093 0.5528357 0.5528357 0.6862883 0.6862883 0.7907499 0.7907499 0.7971755 0.7971755 0.8444090 0.8444090 1.1142342 1.1142342 1.2466807 1.2466807 1.3014831 1.3014831 1.3436905 1.3436905 1.4119000 1.4119000 1.4860497 1.4860497 1.4895450 1.4895450 1.5584477 1.5584477 1.5826923 1.5826923 1.6925427 1.6925427 1.8609553 1.8609553 1.8928053 1.8928053 1.9231218 1.9231218 1.9524049 1.9524049 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)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.12665 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140989 -6.5140989 -6.5140963 -6.5140963 -6.5120014 -6.5120014 -6.5116705 -6.5116705 -6.5045571 -6.5045571 -6.5045394 -6.5045394 -5.7619106 -5.7619106 -3.3038859 -3.3038859 -3.2772114 -3.2772114 -3.2565051 -3.2565051 -1.5150940 -1.5150940 -1.5089636 -1.5089636 -1.5088711 -1.5088711 -1.5057096 -1.5057096 -1.5030729 -1.5030729 -1.5026739 -1.5026739 -1.5020263 -1.5020263 -1.5018722 -1.5018722 -1.4988831 -1.4988831 -1.4969583 -1.4969583 -0.1977366 -0.1977366 -0.1393474 -0.1393474 0.3316887 0.3316887 0.3878507 0.3878507 0.4733003 0.4733003 0.4773148 0.4773148 0.5091032 0.5091032 0.5314326 0.5314326 0.5529344 0.5529344 0.6862987 0.6862987 0.7901512 0.7901512 0.7965043 0.7965043 0.8443969 0.8443969 1.1142298 1.1142298 1.2468066 1.2468066 1.3017924 1.3017924 1.3431282 1.3431282 1.4118438 1.4118438 1.4867866 1.4867866 1.4890351 1.4890351 1.5578144 1.5578144 1.5825574 1.5825574 1.6925996 1.6925996 1.8619036 1.8619036 1.8929767 1.8929767 1.9234921 1.9234921 1.9522119 1.9522119 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12720 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140991 -6.5140991 -6.5140964 -6.5140964 -6.5120014 -6.5120014 -6.5116705 -6.5116705 -6.5045570 -6.5045570 -6.5045394 -6.5045394 -5.7619105 -5.7619105 -3.3038874 -3.3038874 -3.2772113 -3.2772113 -3.2565050 -3.2565050 -1.5150861 -1.5150861 -1.5089528 -1.5089528 -1.5088746 -1.5088746 -1.5057129 -1.5057129 -1.5030725 -1.5030725 -1.5026711 -1.5026711 -1.5020290 -1.5020290 -1.5018752 -1.5018752 -1.4988825 -1.4988825 -1.4969582 -1.4969582 -0.1976050 -0.1976050 -0.1391979 -0.1391979 0.3317922 0.3317922 0.3878019 0.3878019 0.4733461 0.4733461 0.4772496 0.4772496 0.5091034 0.5091034 0.5313552 0.5313552 0.5530320 0.5530320 0.6863090 0.6863090 0.7895515 0.7895515 0.7958350 0.7958350 0.8443867 0.8443867 1.1142241 1.1142241 1.2469325 1.2469325 1.3020865 1.3020865 1.3425627 1.3425627 1.4118004 1.4118004 1.4875261 1.4875261 1.4885263 1.4885263 1.5571839 1.5571839 1.5824266 1.5824266 1.6926574 1.6926574 1.8628501 1.8628501 1.8931138 1.8931138 1.9238911 1.9238911 1.9520097 1.9520097 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)) : 0.060 6066.572 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= 0.50000 0.50000 0.12775 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140993 -6.5140965 -6.5140965 -6.5120013 -6.5120013 -6.5116705 -6.5116705 -6.5045570 -6.5045570 -6.5045394 -6.5045394 -5.7619104 -5.7619104 -3.3038889 -3.3038889 -3.2772111 -3.2772111 -3.2565049 -3.2565049 -1.5150782 -1.5150782 -1.5089419 -1.5089419 -1.5088781 -1.5088781 -1.5057163 -1.5057163 -1.5030722 -1.5030722 -1.5026683 -1.5026683 -1.5020317 -1.5020317 -1.5018783 -1.5018783 -1.4988818 -1.4988818 -1.4969581 -1.4969581 -0.1974728 -0.1974728 -0.1390479 -0.1390479 0.3318961 0.3318961 0.3877527 0.3877527 0.4733920 0.4733920 0.4771846 0.4771846 0.5091039 0.5091039 0.5312769 0.5312769 0.5531284 0.5531284 0.6863191 0.6863191 0.7889510 0.7889510 0.7951675 0.7951675 0.8443782 0.8443782 1.1142173 1.1142173 1.2470584 1.2470584 1.3023652 1.3023652 1.3419941 1.3419941 1.4117698 1.4117698 1.4880186 1.4880186 1.4882678 1.4882678 1.5565563 1.5565563 1.5822998 1.5822998 1.6927161 1.6927161 1.8637946 1.8637946 1.8932171 1.8932171 1.9243181 1.9243181 1.9517985 1.9517985 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)) : 0.150 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= 0.50000 0.50000 0.12830 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140995 -6.5140967 -6.5140967 -6.5120013 -6.5120013 -6.5116705 -6.5116705 -6.5045569 -6.5045569 -6.5045394 -6.5045394 -5.7619104 -5.7619104 -3.3038904 -3.3038904 -3.2772110 -3.2772110 -3.2565047 -3.2565047 -1.5150702 -1.5150702 -1.5089311 -1.5089311 -1.5088816 -1.5088816 -1.5057196 -1.5057196 -1.5030718 -1.5030718 -1.5026655 -1.5026655 -1.5020344 -1.5020344 -1.5018814 -1.5018814 -1.4988812 -1.4988812 -1.4969580 -1.4969580 -0.1973401 -0.1973401 -0.1388972 -0.1388972 0.3320003 0.3320003 0.3877028 0.3877028 0.4734381 0.4734381 0.4771199 0.4771199 0.5091048 0.5091048 0.5311978 0.5311978 0.5532237 0.5532237 0.6863292 0.6863292 0.7883497 0.7883497 0.7945020 0.7945020 0.8443715 0.8443715 1.1142093 1.1142093 1.2471843 1.2471843 1.3026283 1.3026283 1.3414225 1.3414225 1.4117520 1.4117520 1.4875122 1.4875122 1.4890115 1.4890115 1.5559320 1.5559320 1.5821771 1.5821771 1.6927757 1.6927757 1.8647372 1.8647372 1.8932874 1.8932874 1.9247722 1.9247722 1.9515786 1.9515786 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) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12885 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140997 -6.5140968 -6.5140968 -6.5120013 -6.5120013 -6.5116705 -6.5116705 -6.5045568 -6.5045568 -6.5045394 -6.5045394 -5.7619103 -5.7619103 -3.3038919 -3.3038919 -3.2772109 -3.2772109 -3.2565046 -3.2565046 -1.5150622 -1.5150622 -1.5089201 -1.5089201 -1.5088851 -1.5088851 -1.5057230 -1.5057230 -1.5030715 -1.5030715 -1.5026627 -1.5026627 -1.5020371 -1.5020371 -1.5018845 -1.5018845 -1.4988806 -1.4988806 -1.4969579 -1.4969579 -0.1972068 -0.1972068 -0.1387459 -0.1387459 0.3321049 0.3321049 0.3876524 0.3876524 0.4734842 0.4734842 0.4770554 0.4770554 0.5091060 0.5091060 0.5311180 0.5311180 0.5533179 0.5533179 0.6863391 0.6863391 0.7877476 0.7877476 0.7938385 0.7938385 0.8443664 0.8443664 1.1142001 1.1142001 1.2473101 1.2473101 1.3028759 1.3028759 1.3408481 1.3408481 1.4117470 1.4117470 1.4870074 1.4870074 1.4897566 1.4897566 1.5553112 1.5553112 1.5820584 1.5820584 1.6928362 1.6928362 1.8656778 1.8656778 1.8933256 1.8933256 1.9252526 1.9252526 1.9513502 1.9513502 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)) : 0.150 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= 0.50000 0.50000 0.12941 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140999 -6.5140970 -6.5140970 -6.5120012 -6.5120012 -6.5116705 -6.5116705 -6.5045568 -6.5045568 -6.5045394 -6.5045394 -5.7619102 -5.7619102 -3.3038934 -3.3038934 -3.2772107 -3.2772107 -3.2565045 -3.2565045 -1.5150542 -1.5150542 -1.5089092 -1.5089092 -1.5088887 -1.5088887 -1.5057264 -1.5057264 -1.5030711 -1.5030711 -1.5026599 -1.5026599 -1.5020399 -1.5020399 -1.5018875 -1.5018875 -1.4988800 -1.4988800 -1.4969578 -1.4969578 -0.1970730 -0.1970730 -0.1385939 -0.1385939 0.3322098 0.3322098 0.3876014 0.3876014 0.4735305 0.4735305 0.4769913 0.4769913 0.5091074 0.5091074 0.5310373 0.5310373 0.5534109 0.5534109 0.6863489 0.6863489 0.7871449 0.7871449 0.7931769 0.7931769 0.8443629 0.8443629 1.1141896 1.1141896 1.2474358 1.2474358 1.3031077 1.3031077 1.3402709 1.3402709 1.4117547 1.4117547 1.4865043 1.4865043 1.4905028 1.4905028 1.5546943 1.5546943 1.5819436 1.5819436 1.6928975 1.6928975 1.8666162 1.8666162 1.8933328 1.8933328 1.9257581 1.9257581 1.9511134 1.9511134 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)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.12996 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5141001 -6.5140971 -6.5140971 -6.5120012 -6.5120012 -6.5116705 -6.5116705 -6.5045567 -6.5045567 -6.5045394 -6.5045394 -5.7619101 -5.7619101 -3.3038950 -3.3038950 -3.2772106 -3.2772106 -3.2565044 -3.2565044 -1.5150461 -1.5150461 -1.5088982 -1.5088982 -1.5088922 -1.5088922 -1.5057297 -1.5057297 -1.5030708 -1.5030708 -1.5026572 -1.5026572 -1.5020426 -1.5020426 -1.5018906 -1.5018906 -1.4988794 -1.4988794 -1.4969577 -1.4969577 -0.1969386 -0.1969386 -0.1384413 -0.1384413 0.3323150 0.3323150 0.3875499 0.3875499 0.4735769 0.4735769 0.4769274 0.4769274 0.5091093 0.5091093 0.5309558 0.5309558 0.5535028 0.5535028 0.6863586 0.6863586 0.7865417 0.7865417 0.7925173 0.7925173 0.8443611 0.8443611 1.1141780 1.1141780 1.2475615 1.2475615 1.3033239 1.3033239 1.3396910 1.3396910 1.4117749 1.4117749 1.4860032 1.4860032 1.4912497 1.4912497 1.5540816 1.5540816 1.5818328 1.5818328 1.6929598 1.6929598 1.8675525 1.8675525 1.8933100 1.8933100 1.9262876 1.9262876 1.9508685 1.9508685 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)) : 0.150 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= 0.50000 0.50000 0.13051 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141003 -6.5141003 -6.5140972 -6.5140972 -6.5120011 -6.5120011 -6.5116705 -6.5116705 -6.5045566 -6.5045566 -6.5045394 -6.5045394 -5.7619100 -5.7619100 -3.3038965 -3.3038965 -3.2772104 -3.2772104 -3.2565042 -3.2565042 -1.5150380 -1.5150380 -1.5088957 -1.5088957 -1.5088872 -1.5088872 -1.5057331 -1.5057331 -1.5030704 -1.5030704 -1.5026544 -1.5026544 -1.5020453 -1.5020453 -1.5018936 -1.5018936 -1.4988788 -1.4988788 -1.4969576 -1.4969576 -0.1968037 -0.1968037 -0.1382881 -0.1382881 0.3324206 0.3324206 0.3874978 0.3874978 0.4736233 0.4736233 0.4768638 0.4768638 0.5091114 0.5091114 0.5308734 0.5308734 0.5535934 0.5535934 0.6863682 0.6863682 0.7859378 0.7859378 0.7918598 0.7918598 0.8443607 0.8443607 1.1141651 1.1141651 1.2476870 1.2476870 1.3035242 1.3035242 1.3391086 1.3391086 1.4118076 1.4118076 1.4855041 1.4855041 1.4919968 1.4919968 1.5534735 1.5534735 1.5817259 1.5817259 1.6930228 1.6930228 1.8684866 1.8684866 1.8932584 1.8932584 1.9268397 1.9268397 1.9506156 1.9506156 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= 0.50000 0.50000 0.13106 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5141005 -6.5140974 -6.5140974 -6.5120011 -6.5120011 -6.5116705 -6.5116705 -6.5045565 -6.5045565 -6.5045394 -6.5045394 -5.7619099 -5.7619099 -3.3038980 -3.3038980 -3.2772103 -3.2772103 -3.2565041 -3.2565041 -1.5150299 -1.5150299 -1.5088993 -1.5088993 -1.5088762 -1.5088762 -1.5057365 -1.5057365 -1.5030701 -1.5030701 -1.5026516 -1.5026516 -1.5020480 -1.5020480 -1.5018967 -1.5018967 -1.4988781 -1.4988781 -1.4969575 -1.4969575 -0.1966682 -0.1966682 -0.1381342 -0.1381342 0.3325265 0.3325265 0.3874451 0.3874451 0.4736699 0.4736699 0.4768005 0.4768005 0.5091139 0.5091139 0.5307902 0.5307902 0.5536829 0.5536829 0.6863776 0.6863776 0.7853336 0.7853336 0.7912043 0.7912043 0.8443618 0.8443618 1.1141510 1.1141510 1.2478124 1.2478124 1.3037086 1.3037086 1.3385238 1.3385238 1.4118527 1.4118527 1.4850075 1.4850075 1.4927436 1.4927436 1.5528702 1.5528702 1.5816229 1.5816229 1.6930868 1.6930868 1.8694184 1.8694184 1.8931794 1.8931794 1.9274131 1.9274131 1.9503550 1.9503550 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= 0.50000 0.50000 0.13161 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5141007 -6.5140975 -6.5140975 -6.5120011 -6.5120011 -6.5116705 -6.5116705 -6.5045565 -6.5045565 -6.5045395 -6.5045395 -5.7619098 -5.7619098 -3.3038996 -3.3038996 -3.2772101 -3.2772101 -3.2565040 -3.2565040 -1.5150218 -1.5150218 -1.5089028 -1.5089028 -1.5088651 -1.5088651 -1.5057399 -1.5057399 -1.5030698 -1.5030698 -1.5026488 -1.5026488 -1.5020507 -1.5020507 -1.5018997 -1.5018997 -1.4988775 -1.4988775 -1.4969573 -1.4969573 -0.1965322 -0.1965322 -0.1379797 -0.1379797 0.3326327 0.3326327 0.3873918 0.3873918 0.4737166 0.4737166 0.4767374 0.4767374 0.5091166 0.5091166 0.5307062 0.5307062 0.5537712 0.5537712 0.6863869 0.6863869 0.7847289 0.7847289 0.7905508 0.7905508 0.8443645 0.8443645 1.1141356 1.1141356 1.2479377 1.2479377 1.3038772 1.3038772 1.3379366 1.3379366 1.4119100 1.4119100 1.4845134 1.4845134 1.4934896 1.4934896 1.5522724 1.5522724 1.5815237 1.5815237 1.6931515 1.6931515 1.8703478 1.8703478 1.8930740 1.8930740 1.9280066 1.9280066 1.9500869 1.9500869 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13216 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5141010 -6.5140977 -6.5140977 -6.5120010 -6.5120010 -6.5116705 -6.5116705 -6.5045564 -6.5045564 -6.5045395 -6.5045395 -5.7619098 -5.7619098 -3.3039011 -3.3039011 -3.2772100 -3.2772100 -3.2565039 -3.2565039 -1.5150137 -1.5150137 -1.5089064 -1.5089064 -1.5088540 -1.5088540 -1.5057433 -1.5057433 -1.5030695 -1.5030695 -1.5026460 -1.5026460 -1.5020534 -1.5020534 -1.5019028 -1.5019028 -1.4988769 -1.4988769 -1.4969572 -1.4969572 -0.1963956 -0.1963956 -0.1378245 -0.1378245 0.3327392 0.3327392 0.3873379 0.3873379 0.4737634 0.4737634 0.4766746 0.4766746 0.5091198 0.5091198 0.5306213 0.5306213 0.5538582 0.5538582 0.6863960 0.6863960 0.7841239 0.7841239 0.7898995 0.7898995 0.8443685 0.8443685 1.1141190 1.1141190 1.2480628 1.2480628 1.3040300 1.3040300 1.3373472 1.3373472 1.4119792 1.4119792 1.4840221 1.4840221 1.4942344 1.4942344 1.5516804 1.5516804 1.5814283 1.5814283 1.6932172 1.6932172 1.8712747 1.8712747 1.8929437 1.8929437 1.9286187 1.9286187 1.9498115 1.9498115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13271 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141012 -6.5141012 -6.5140978 -6.5140978 -6.5120010 -6.5120010 -6.5116705 -6.5116705 -6.5045563 -6.5045563 -6.5045395 -6.5045395 -5.7619097 -5.7619097 -3.3039027 -3.3039027 -3.2772099 -3.2772099 -3.2565037 -3.2565037 -1.5150055 -1.5150055 -1.5089100 -1.5089100 -1.5088428 -1.5088428 -1.5057467 -1.5057467 -1.5030692 -1.5030692 -1.5026432 -1.5026432 -1.5020561 -1.5020561 -1.5019058 -1.5019058 -1.4988763 -1.4988763 -1.4969571 -1.4969571 -0.1962584 -0.1962584 -0.1376688 -0.1376688 0.3328461 0.3328461 0.3872834 0.3872834 0.4738103 0.4738103 0.4766121 0.4766121 0.5091232 0.5091232 0.5305356 0.5305356 0.5539440 0.5539440 0.6864050 0.6864050 0.7835187 0.7835187 0.7892503 0.7892503 0.8443739 0.8443739 1.1141011 1.1141011 1.2481877 1.2481877 1.3041669 1.3041669 1.3367557 1.3367557 1.4120602 1.4120602 1.4835340 1.4835340 1.4949772 1.4949772 1.5510947 1.5510947 1.5813367 1.5813367 1.6932836 1.6932836 1.8721990 1.8721990 1.8927897 1.8927897 1.9292482 1.9292482 1.9495290 1.9495290 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13326 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5141014 -6.5140980 -6.5140980 -6.5120009 -6.5120009 -6.5116705 -6.5116705 -6.5045563 -6.5045563 -6.5045395 -6.5045395 -5.7619096 -5.7619096 -3.3039042 -3.3039042 -3.2772097 -3.2772097 -3.2565036 -3.2565036 -1.5149973 -1.5149973 -1.5089136 -1.5089136 -1.5088317 -1.5088317 -1.5057501 -1.5057501 -1.5030689 -1.5030689 -1.5026404 -1.5026404 -1.5020589 -1.5020589 -1.5019088 -1.5019088 -1.4988756 -1.4988756 -1.4969570 -1.4969570 -0.1961208 -0.1961208 -0.1375123 -0.1375123 0.3329534 0.3329534 0.3872284 0.3872284 0.4738573 0.4738573 0.4765499 0.4765499 0.5091270 0.5091270 0.5304490 0.5304490 0.5540286 0.5540286 0.6864139 0.6864139 0.7829132 0.7829132 0.7886033 0.7886033 0.8443806 0.8443806 1.1140820 1.1140820 1.2483125 1.2483125 1.3042880 1.3042880 1.3361622 1.3361622 1.4121527 1.4121527 1.4830491 1.4830491 1.4957175 1.4957175 1.5505159 1.5505159 1.5812489 1.5812489 1.6933509 1.6933509 1.8731208 1.8731208 1.8926131 1.8926131 1.9298937 1.9298937 1.9492396 1.9492396 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13381 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141016 -6.5141016 -6.5140981 -6.5140981 -6.5120009 -6.5120009 -6.5116705 -6.5116705 -6.5045562 -6.5045562 -6.5045395 -6.5045395 -5.7619095 -5.7619095 -3.3039058 -3.3039058 -3.2772096 -3.2772096 -3.2565035 -3.2565035 -1.5149891 -1.5149891 -1.5089172 -1.5089172 -1.5088205 -1.5088205 -1.5057535 -1.5057535 -1.5030686 -1.5030686 -1.5026376 -1.5026376 -1.5020616 -1.5020616 -1.5019118 -1.5019118 -1.4988750 -1.4988750 -1.4969569 -1.4969569 -0.1959825 -0.1959825 -0.1373553 -0.1373553 0.3330609 0.3330609 0.3871727 0.3871727 0.4739044 0.4739044 0.4764879 0.4764879 0.5091311 0.5091311 0.5303615 0.5303615 0.5541118 0.5541118 0.6864226 0.6864226 0.7823075 0.7823075 0.7879584 0.7879584 0.8443887 0.8443887 1.1140615 1.1140615 1.2484370 1.2484370 1.3043934 1.3043934 1.3355667 1.3355667 1.4122565 1.4122565 1.4825680 1.4825680 1.4964547 1.4964547 1.5499446 1.5499446 1.5811647 1.5811647 1.6934191 1.6934191 1.8740397 1.8740397 1.8924152 1.8924152 1.9305540 1.9305540 1.9489435 1.9489435 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)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13436 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5141018 -6.5140982 -6.5140982 -6.5120009 -6.5120009 -6.5116705 -6.5116705 -6.5045561 -6.5045561 -6.5045395 -6.5045395 -5.7619094 -5.7619094 -3.3039074 -3.3039074 -3.2772094 -3.2772094 -3.2565033 -3.2565033 -1.5149809 -1.5149809 -1.5089208 -1.5089208 -1.5088092 -1.5088092 -1.5057569 -1.5057569 -1.5030683 -1.5030683 -1.5026348 -1.5026348 -1.5020643 -1.5020643 -1.5019148 -1.5019148 -1.4988744 -1.4988744 -1.4969568 -1.4969568 -0.1958437 -0.1958437 -0.1371976 -0.1371976 0.3331688 0.3331688 0.3871164 0.3871164 0.4739515 0.4739515 0.4764263 0.4764263 0.5091356 0.5091356 0.5302732 0.5302732 0.5541938 0.5541938 0.6864311 0.6864311 0.7817018 0.7817018 0.7873157 0.7873157 0.8443981 0.8443981 1.1140398 1.1140398 1.2485613 1.2485613 1.3044830 1.3044830 1.3349693 1.3349693 1.4123712 1.4123712 1.4820907 1.4820907 1.4971879 1.4971879 1.5493813 1.5493813 1.5810843 1.5810843 1.6934880 1.6934880 1.8749558 1.8749558 1.8921971 1.8921971 1.9312278 1.9312278 1.9486411 1.9486411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13491 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141020 -6.5141020 -6.5140984 -6.5140984 -6.5120008 -6.5120008 -6.5116705 -6.5116705 -6.5045560 -6.5045560 -6.5045395 -6.5045395 -5.7619093 -5.7619093 -3.3039089 -3.3039089 -3.2772093 -3.2772093 -3.2565032 -3.2565032 -1.5149726 -1.5149726 -1.5089244 -1.5089244 -1.5087979 -1.5087979 -1.5057603 -1.5057603 -1.5030680 -1.5030680 -1.5026320 -1.5026320 -1.5020670 -1.5020670 -1.5019178 -1.5019178 -1.4988737 -1.4988737 -1.4969566 -1.4969566 -0.1957044 -0.1957044 -0.1370393 -0.1370393 0.3332770 0.3332770 0.3870595 0.3870595 0.4739988 0.4739988 0.4763648 0.4763648 0.5091404 0.5091404 0.5301840 0.5301840 0.5542745 0.5542745 0.6864395 0.6864395 0.7810960 0.7810960 0.7866752 0.7866752 0.8444087 0.8444087 1.1140169 1.1140169 1.2486853 1.2486853 1.3045571 1.3045571 1.3343702 1.3343702 1.4124965 1.4124965 1.4816177 1.4816177 1.4979164 1.4979164 1.5488270 1.5488270 1.5810075 1.5810075 1.6935578 1.6935578 1.8758690 1.8758690 1.8919599 1.8919599 1.9319139 1.9319139 1.9483324 1.9483324 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13546 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5141023 -6.5140985 -6.5140985 -6.5120008 -6.5120008 -6.5116705 -6.5116705 -6.5045560 -6.5045560 -6.5045395 -6.5045395 -5.7619092 -5.7619092 -3.3039105 -3.3039105 -3.2772091 -3.2772091 -3.2565031 -3.2565031 -1.5149644 -1.5149644 -1.5089280 -1.5089280 -1.5087866 -1.5087866 -1.5057638 -1.5057638 -1.5030677 -1.5030677 -1.5026293 -1.5026293 -1.5020697 -1.5020697 -1.5019208 -1.5019208 -1.4988731 -1.4988731 -1.4969565 -1.4969565 -0.1955645 -0.1955645 -0.1368804 -0.1368804 0.3333855 0.3333855 0.3870021 0.3870021 0.4740462 0.4740462 0.4763037 0.4763037 0.5091455 0.5091455 0.5300938 0.5300938 0.5543539 0.5543539 0.6864477 0.6864477 0.7804902 0.7804902 0.7860370 0.7860370 0.8444205 0.8444205 1.1139926 1.1139926 1.2488091 1.2488091 1.3046156 1.3046156 1.3337695 1.3337695 1.4126321 1.4126321 1.4811492 1.4811492 1.4986394 1.4986394 1.5482822 1.5482822 1.5809343 1.5809343 1.6936284 1.6936284 1.8767791 1.8767791 1.8917047 1.8917047 1.9326113 1.9326113 1.9480177 1.9480177 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13601 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5141025 -6.5140987 -6.5140987 -6.5120007 -6.5120007 -6.5116705 -6.5116705 -6.5045559 -6.5045559 -6.5045395 -6.5045395 -5.7619091 -5.7619091 -3.3039121 -3.3039121 -3.2772090 -3.2772090 -3.2565029 -3.2565029 -1.5149561 -1.5149561 -1.5089316 -1.5089316 -1.5087753 -1.5087753 -1.5057672 -1.5057672 -1.5030675 -1.5030675 -1.5026265 -1.5026265 -1.5020724 -1.5020724 -1.5019237 -1.5019237 -1.4988724 -1.4988724 -1.4969564 -1.4969564 -0.1954241 -0.1954241 -0.1367208 -0.1367208 0.3334943 0.3334943 0.3869440 0.3869440 0.4740936 0.4740936 0.4762428 0.4762428 0.5091510 0.5091510 0.5300028 0.5300028 0.5544320 0.5544320 0.6864557 0.6864557 0.7798845 0.7798845 0.7854011 0.7854011 0.8444335 0.8444335 1.1139670 1.1139670 1.2489325 1.2489325 1.3046587 1.3046587 1.3331671 1.3331671 1.4127775 1.4127775 1.4806856 1.4806856 1.4993559 1.4993559 1.5477479 1.5477479 1.5808647 1.5808647 1.6936998 1.6936998 1.8776861 1.8776861 1.8914324 1.8914324 1.9333187 1.9333187 1.9476973 1.9476973 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13656 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5141027 -6.5140988 -6.5140988 -6.5120007 -6.5120007 -6.5116705 -6.5116705 -6.5045558 -6.5045558 -6.5045395 -6.5045395 -5.7619090 -5.7619090 -3.3039137 -3.3039137 -3.2772088 -3.2772088 -3.2565028 -3.2565028 -1.5149477 -1.5149477 -1.5089353 -1.5089353 -1.5087639 -1.5087639 -1.5057706 -1.5057706 -1.5030672 -1.5030672 -1.5026237 -1.5026237 -1.5020751 -1.5020751 -1.5019267 -1.5019267 -1.4988718 -1.4988718 -1.4969563 -1.4969563 -0.1952832 -0.1952832 -0.1365606 -0.1365606 0.3336034 0.3336034 0.3868852 0.3868852 0.4741412 0.4741412 0.4761823 0.4761823 0.5091568 0.5091568 0.5299109 0.5299109 0.5545087 0.5545087 0.6864635 0.6864635 0.7792789 0.7792789 0.7847674 0.7847674 0.8444477 0.8444477 1.1139400 1.1139400 1.2490556 1.2490556 1.3046865 1.3046865 1.3325633 1.3325633 1.4129324 1.4129324 1.4802273 1.4802273 1.5000650 1.5000650 1.5472249 1.5472249 1.5807987 1.5807987 1.6937721 1.6937721 1.8785897 1.8785897 1.8911440 1.8911440 1.9340352 1.9340352 1.9473713 1.9473713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13711 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5141029 -6.5140990 -6.5140990 -6.5120007 -6.5120007 -6.5116705 -6.5116705 -6.5045557 -6.5045557 -6.5045395 -6.5045395 -5.7619090 -5.7619090 -3.3039153 -3.3039153 -3.2772087 -3.2772087 -3.2565027 -3.2565027 -1.5149394 -1.5149394 -1.5089389 -1.5089389 -1.5087525 -1.5087525 -1.5057741 -1.5057741 -1.5030669 -1.5030669 -1.5026210 -1.5026210 -1.5020778 -1.5020778 -1.5019296 -1.5019296 -1.4988711 -1.4988711 -1.4969562 -1.4969562 -0.1951416 -0.1951416 -0.1363997 -0.1363997 0.3337129 0.3337129 0.3868259 0.3868259 0.4741888 0.4741888 0.4761219 0.4761219 0.5091630 0.5091630 0.5298181 0.5298181 0.5545841 0.5545841 0.6864712 0.6864712 0.7786734 0.7786734 0.7841361 0.7841361 0.8444630 0.8444630 1.1139118 1.1139118 1.2491783 1.2491783 1.3046991 1.3046991 1.3319580 1.3319580 1.4130962 1.4130962 1.4797746 1.4797746 1.5007656 1.5007656 1.5467144 1.5467144 1.5807361 1.5807361 1.6938451 1.6938451 1.8794898 1.8794898 1.8908403 1.8908403 1.9347598 1.9347598 1.9470402 1.9470402 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13767 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5141031 -6.5140991 -6.5140991 -6.5120006 -6.5120006 -6.5116705 -6.5116705 -6.5045557 -6.5045557 -6.5045395 -6.5045395 -5.7619089 -5.7619089 -3.3039169 -3.3039169 -3.2772085 -3.2772085 -3.2565025 -3.2565025 -1.5149310 -1.5149310 -1.5089426 -1.5089426 -1.5087411 -1.5087411 -1.5057775 -1.5057775 -1.5030667 -1.5030667 -1.5026182 -1.5026182 -1.5020805 -1.5020805 -1.5019326 -1.5019326 -1.4988705 -1.4988705 -1.4969560 -1.4969560 -0.1949996 -0.1949996 -0.1362382 -0.1362382 0.3338227 0.3338227 0.3867659 0.3867659 0.4742365 0.4742365 0.4760619 0.4760619 0.5091695 0.5091695 0.5297244 0.5297244 0.5546581 0.5546581 0.6864787 0.6864787 0.7780682 0.7780682 0.7835071 0.7835071 0.8444794 0.8444794 1.1138822 1.1138822 1.2493007 1.2493007 1.3046968 1.3046968 1.3313514 1.3313514 1.4132685 1.4132685 1.4793280 1.4793280 1.5014565 1.5014565 1.5462173 1.5462173 1.5806771 1.5806771 1.6939189 1.6939189 1.8803864 1.8803864 1.8905222 1.8905222 1.9354915 1.9354915 1.9467039 1.9467039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13822 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5141033 -6.5140993 -6.5140993 -6.5120006 -6.5120006 -6.5116705 -6.5116705 -6.5045556 -6.5045556 -6.5045395 -6.5045395 -5.7619088 -5.7619088 -3.3039185 -3.3039185 -3.2772084 -3.2772084 -3.2565024 -3.2565024 -1.5149226 -1.5149226 -1.5089462 -1.5089462 -1.5087296 -1.5087296 -1.5057809 -1.5057809 -1.5030665 -1.5030665 -1.5026154 -1.5026154 -1.5020831 -1.5020831 -1.5019355 -1.5019355 -1.4988698 -1.4988698 -1.4969559 -1.4969559 -0.1948570 -0.1948570 -0.1360761 -0.1360761 0.3339328 0.3339328 0.3867053 0.3867053 0.4742843 0.4742843 0.4760021 0.4760021 0.5091764 0.5091764 0.5296297 0.5296297 0.5547307 0.5547307 0.6864859 0.6864859 0.7774632 0.7774632 0.7828805 0.7828805 0.8444969 0.8444969 1.1138513 1.1138513 1.2494226 1.2494226 1.3046796 1.3046796 1.3307435 1.3307435 1.4134488 1.4134488 1.4788877 1.4788877 1.5021364 1.5021364 1.5457349 1.5457349 1.5806215 1.5806215 1.6939936 1.6939936 1.8812793 1.8812793 1.8901904 1.8901904 1.9362296 1.9362296 1.9463630 1.9463630 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13877 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5141036 -6.5140994 -6.5140994 -6.5120005 -6.5120005 -6.5116704 -6.5116704 -6.5045555 -6.5045555 -6.5045395 -6.5045395 -5.7619087 -5.7619087 -3.3039201 -3.3039201 -3.2772082 -3.2772082 -3.2565023 -3.2565023 -1.5149142 -1.5149142 -1.5089499 -1.5089499 -1.5087181 -1.5087181 -1.5057844 -1.5057844 -1.5030662 -1.5030662 -1.5026127 -1.5026127 -1.5020858 -1.5020858 -1.5019384 -1.5019384 -1.4988692 -1.4988692 -1.4969558 -1.4969558 -0.1947138 -0.1947138 -0.1359134 -0.1359134 0.3340431 0.3340431 0.3866441 0.3866441 0.4743322 0.4743322 0.4759426 0.4759426 0.5091836 0.5091836 0.5295341 0.5295341 0.5548019 0.5548019 0.6864930 0.6864930 0.7768586 0.7768586 0.7822563 0.7822563 0.8445155 0.8445155 1.1138190 1.1138190 1.2495440 1.2495440 1.3046478 1.3046478 1.3301344 1.3301344 1.4136365 1.4136365 1.4784543 1.4784543 1.5028041 1.5028041 1.5452684 1.5452684 1.5805694 1.5805694 1.6940690 1.6940690 1.8821682 1.8821682 1.8898456 1.8898456 1.9369730 1.9369730 1.9460175 1.9460175 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13932 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141038 -6.5141038 -6.5140996 -6.5140996 -6.5120005 -6.5120005 -6.5116704 -6.5116704 -6.5045554 -6.5045554 -6.5045395 -6.5045395 -5.7619086 -5.7619086 -3.3039217 -3.3039217 -3.2772081 -3.2772081 -3.2565021 -3.2565021 -1.5149058 -1.5149058 -1.5089536 -1.5089536 -1.5087066 -1.5087066 -1.5057878 -1.5057878 -1.5030660 -1.5030660 -1.5026100 -1.5026100 -1.5020885 -1.5020885 -1.5019413 -1.5019413 -1.4988685 -1.4988685 -1.4969557 -1.4969557 -0.1945701 -0.1945701 -0.1357500 -0.1357500 0.3341538 0.3341538 0.3865822 0.3865822 0.4743802 0.4743802 0.4758834 0.4758834 0.5091912 0.5091912 0.5294376 0.5294376 0.5548717 0.5548717 0.6864999 0.6864999 0.7762543 0.7762543 0.7816345 0.7816345 0.8445351 0.8445351 1.1137854 1.1137854 1.2496650 1.2496650 1.3046016 1.3046016 1.3295242 1.3295242 1.4138311 1.4138311 1.4780281 1.4780281 1.5034580 1.5034580 1.5448194 1.5448194 1.5805206 1.5805206 1.6941452 1.6941452 1.8830531 1.8830531 1.8894886 1.8894886 1.9377211 1.9377211 1.9456678 1.9456678 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.13987 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5141040 -6.5140997 -6.5140997 -6.5120005 -6.5120005 -6.5116704 -6.5116704 -6.5045554 -6.5045554 -6.5045395 -6.5045395 -5.7619085 -5.7619085 -3.3039233 -3.3039233 -3.2772079 -3.2772079 -3.2565020 -3.2565020 -1.5148974 -1.5148974 -1.5089573 -1.5089573 -1.5086951 -1.5086951 -1.5057913 -1.5057913 -1.5030658 -1.5030658 -1.5026072 -1.5026072 -1.5020912 -1.5020912 -1.5019441 -1.5019441 -1.4988678 -1.4988678 -1.4969555 -1.4969555 -0.1944259 -0.1944259 -0.1355860 -0.1355860 0.3342648 0.3342648 0.3865197 0.3865197 0.4744282 0.4744282 0.4758244 0.4758244 0.5091991 0.5091991 0.5293401 0.5293401 0.5549401 0.5549401 0.6865065 0.6865065 0.7756504 0.7756504 0.7810151 0.7810151 0.8445558 0.8445558 1.1137504 1.1137504 1.2497854 1.2497854 1.3045411 1.3045411 1.3289129 1.3289129 1.4140319 1.4140319 1.4776097 1.4776097 1.5040965 1.5040965 1.5443894 1.5443894 1.5804753 1.5804753 1.6942222 1.6942222 1.8839336 1.8839336 1.8891199 1.8891199 1.9384730 1.9384730 1.9453142 1.9453142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.14042 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5141042 -6.5140998 -6.5140998 -6.5120004 -6.5120004 -6.5116704 -6.5116704 -6.5045553 -6.5045553 -6.5045396 -6.5045396 -5.7619084 -5.7619084 -3.3039249 -3.3039249 -3.2772078 -3.2772078 -3.2565019 -3.2565019 -1.5148889 -1.5148889 -1.5089610 -1.5089610 -1.5086835 -1.5086835 -1.5057947 -1.5057947 -1.5030656 -1.5030656 -1.5026045 -1.5026045 -1.5020938 -1.5020938 -1.5019470 -1.5019470 -1.4988672 -1.4988672 -1.4969554 -1.4969554 -0.1942811 -0.1942811 -0.1354214 -0.1354214 0.3343761 0.3343761 0.3864565 0.3864565 0.4744763 0.4744763 0.4757657 0.4757657 0.5092074 0.5092074 0.5292416 0.5292416 0.5550070 0.5550070 0.6865129 0.6865129 0.7750469 0.7750469 0.7803982 0.7803982 0.8445774 0.8445774 1.1137140 1.1137140 1.2499053 1.2499053 1.3044666 1.3044666 1.3283007 1.3283007 1.4142384 1.4142384 1.4771996 1.4771996 1.5047179 1.5047179 1.5439799 1.5439799 1.5804332 1.5804332 1.6943001 1.6943001 1.8848098 1.8848098 1.8887402 1.8887402 1.9392281 1.9392281 1.9449570 1.9449570 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14097 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5141044 -6.5141000 -6.5141000 -6.5120004 -6.5120004 -6.5116704 -6.5116704 -6.5045552 -6.5045552 -6.5045396 -6.5045396 -5.7619083 -5.7619083 -3.3039266 -3.3039266 -3.2772076 -3.2772076 -3.2565017 -3.2565017 -1.5148804 -1.5148804 -1.5089647 -1.5089647 -1.5086719 -1.5086719 -1.5057982 -1.5057982 -1.5030654 -1.5030654 -1.5026018 -1.5026018 -1.5020965 -1.5020965 -1.5019498 -1.5019498 -1.4988665 -1.4988665 -1.4969553 -1.4969553 -0.1941357 -0.1941357 -0.1352561 -0.1352561 0.3344877 0.3344877 0.3863927 0.3863927 0.4745245 0.4745245 0.4757073 0.4757073 0.5092160 0.5092160 0.5291423 0.5291423 0.5550725 0.5550725 0.6865191 0.6865191 0.7744440 0.7744440 0.7797838 0.7797838 0.8446000 0.8446000 1.1136763 1.1136763 1.2500246 1.2500246 1.3043783 1.3043783 1.3276876 1.3276876 1.4144498 1.4144498 1.4767982 1.4767982 1.5053205 1.5053205 1.5435928 1.5435928 1.5803945 1.5803945 1.6943787 1.6943787 1.8856812 1.8856812 1.8883499 1.8883499 1.9399857 1.9399857 1.9445964 1.9445964 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 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)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14152 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5141047 -6.5141001 -6.5141001 -6.5120003 -6.5120003 -6.5116704 -6.5116704 -6.5045551 -6.5045551 -6.5045396 -6.5045396 -5.7619082 -5.7619082 -3.3039282 -3.3039282 -3.2772075 -3.2772075 -3.2565016 -3.2565016 -1.5148719 -1.5148719 -1.5089684 -1.5089684 -1.5086602 -1.5086602 -1.5058017 -1.5058017 -1.5030652 -1.5030652 -1.5025991 -1.5025991 -1.5020992 -1.5020992 -1.5019526 -1.5019526 -1.4988659 -1.4988659 -1.4969551 -1.4969551 -0.1939899 -0.1939899 -0.1350902 -0.1350902 0.3345996 0.3345996 0.3863282 0.3863282 0.4745728 0.4745728 0.4756491 0.4756491 0.5092250 0.5092250 0.5290419 0.5290419 0.5551365 0.5551365 0.6865251 0.6865251 0.7738416 0.7738416 0.7791719 0.7791719 0.8446235 0.8446235 1.1136371 1.1136371 1.2501433 1.2501433 1.3042765 1.3042765 1.3270736 1.3270736 1.4146654 1.4146654 1.4764061 1.4764061 1.5059021 1.5059021 1.5432299 1.5432299 1.5803590 1.5803590 1.6944581 1.6944581 1.8865478 1.8865478 1.8879496 1.8879496 1.9407451 1.9407451 1.9442329 1.9442329 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14207 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5141049 -6.5141003 -6.5141003 -6.5120003 -6.5120003 -6.5116704 -6.5116704 -6.5045550 -6.5045550 -6.5045396 -6.5045396 -5.7619081 -5.7619081 -3.3039298 -3.3039298 -3.2772073 -3.2772073 -3.2565015 -3.2565015 -1.5148634 -1.5148634 -1.5089721 -1.5089721 -1.5086485 -1.5086485 -1.5058051 -1.5058051 -1.5030651 -1.5030651 -1.5025964 -1.5025964 -1.5021018 -1.5021018 -1.5019554 -1.5019554 -1.4988652 -1.4988652 -1.4969550 -1.4969550 -0.1938434 -0.1938434 -0.1349236 -0.1349236 0.3347118 0.3347118 0.3862631 0.3862631 0.4746211 0.4746211 0.4755912 0.4755912 0.5092344 0.5092344 0.5289406 0.5289406 0.5551991 0.5551991 0.6865308 0.6865308 0.7732399 0.7732399 0.7785626 0.7785626 0.8446480 0.8446480 1.1135965 1.1135965 1.2502613 1.2502613 1.3041613 1.3041613 1.3264588 1.3264588 1.4148845 1.4148845 1.4760238 1.4760238 1.5064609 1.5064609 1.5428934 1.5428934 1.5803268 1.5803268 1.6945382 1.6945382 1.8874092 1.8874092 1.8875398 1.8875398 1.9415058 1.9415058 1.9438667 1.9438667 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14262 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5141045 -6.5140999 -6.5140999 -6.5119987 -6.5119987 -6.5116676 -6.5116676 -6.5045528 -6.5045528 -6.5045351 -6.5045351 -5.7619080 -5.7619080 -3.3039311 -3.3039311 -3.2772067 -3.2772067 -3.2565001 -3.2565001 -1.5148431 -1.5148431 -1.5089731 -1.5089731 -1.5086266 -1.5086266 -1.5057941 -1.5057941 -1.5030146 -1.5030146 -1.5025784 -1.5025784 -1.5020998 -1.5020998 -1.5019315 -1.5019315 -1.4987933 -1.4987933 -1.4969474 -1.4969474 -0.1936963 -0.1936963 -0.1347565 -0.1347565 0.3348274 0.3348274 0.3861977 0.3861977 0.4746713 0.4746713 0.4755337 0.4755337 0.5092471 0.5092471 0.5288386 0.5288386 0.5552617 0.5552617 0.6865545 0.6865545 0.7726387 0.7726387 0.7779579 0.7779579 0.8446739 0.8446739 1.1135547 1.1135547 1.2503802 1.2503802 1.3040335 1.3040335 1.3258456 1.3258456 1.4151197 1.4151197 1.4756529 1.4756529 1.5070028 1.5070028 1.5425875 1.5425875 1.5803111 1.5803111 1.6946569 1.6946569 1.8871876 1.8871876 1.8882838 1.8882838 1.9422800 1.9422800 1.9435031 1.9435031 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14317 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5141048 -6.5141000 -6.5141000 -6.5119986 -6.5119986 -6.5116676 -6.5116676 -6.5045527 -6.5045527 -6.5045351 -6.5045351 -5.7619079 -5.7619079 -3.3039328 -3.3039328 -3.2772066 -3.2772066 -3.2564999 -3.2564999 -1.5148345 -1.5148345 -1.5089768 -1.5089768 -1.5086149 -1.5086149 -1.5057975 -1.5057975 -1.5030145 -1.5030145 -1.5025758 -1.5025758 -1.5021025 -1.5021025 -1.5019342 -1.5019342 -1.4987928 -1.4987928 -1.4969473 -1.4969473 -0.1935488 -0.1935488 -0.1345887 -0.1345887 0.3349402 0.3349402 0.3861313 0.3861313 0.4747198 0.4747198 0.4754763 0.4754763 0.5092572 0.5092572 0.5287353 0.5287353 0.5553212 0.5553212 0.6865597 0.6865597 0.7720383 0.7720383 0.7773537 0.7773537 0.8447002 0.8447002 1.1135113 1.1135113 1.2504968 1.2504968 1.3038925 1.3038925 1.3252295 1.3252295 1.4153437 1.4153437 1.4752919 1.4752919 1.5075092 1.5075092 1.5423099 1.5423099 1.5802853 1.5802853 1.6947386 1.6947386 1.8867595 1.8867595 1.8891340 1.8891340 1.9430415 1.9430415 1.9431327 1.9431327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.14372 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5141050 -6.5141002 -6.5141002 -6.5119986 -6.5119986 -6.5116676 -6.5116676 -6.5045527 -6.5045527 -6.5045351 -6.5045351 -5.7619078 -5.7619078 -3.3039344 -3.3039344 -3.2772064 -3.2772064 -3.2564998 -3.2564998 -1.5148260 -1.5148260 -1.5089806 -1.5089806 -1.5086032 -1.5086032 -1.5058010 -1.5058010 -1.5030143 -1.5030143 -1.5025731 -1.5025731 -1.5021052 -1.5021052 -1.5019369 -1.5019369 -1.4987922 -1.4987922 -1.4969472 -1.4969472 -0.1934007 -0.1934007 -0.1344203 -0.1344203 0.3350532 0.3350532 0.3860642 0.3860642 0.4747684 0.4747684 0.4754192 0.4754192 0.5092677 0.5092677 0.5286310 0.5286310 0.5553792 0.5553792 0.6865646 0.6865646 0.7714385 0.7714385 0.7767522 0.7767522 0.8447273 0.8447273 1.1134665 1.1134665 1.2506125 1.2506125 1.3037390 1.3037390 1.3246128 1.3246128 1.4155688 1.4155688 1.4749425 1.4749425 1.5079859 1.5079859 1.5420651 1.5420651 1.5802626 1.5802626 1.6948211 1.6948211 1.8863231 1.8863231 1.8899781 1.8899781 1.9427608 1.9427608 1.9438025 1.9438025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14427 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5141052 -6.5141003 -6.5141003 -6.5119985 -6.5119985 -6.5116676 -6.5116676 -6.5045526 -6.5045526 -6.5045351 -6.5045351 -5.7619077 -5.7619077 -3.3039361 -3.3039361 -3.2772063 -3.2772063 -3.2564996 -3.2564996 -1.5148174 -1.5148174 -1.5089843 -1.5089843 -1.5085914 -1.5085914 -1.5058044 -1.5058044 -1.5030142 -1.5030142 -1.5025705 -1.5025705 -1.5021078 -1.5021078 -1.5019396 -1.5019396 -1.4987917 -1.4987917 -1.4969471 -1.4969471 -0.1932522 -0.1932522 -0.1342512 -0.1342512 0.3351666 0.3351666 0.3859964 0.3859964 0.4748170 0.4748170 0.4753623 0.4753623 0.5092785 0.5092785 0.5285258 0.5285258 0.5554356 0.5554356 0.6865693 0.6865693 0.7708395 0.7708395 0.7761532 0.7761532 0.8447553 0.8447553 1.1134202 1.1134202 1.2507274 1.2507274 1.3035733 1.3035733 1.3239956 1.3239956 1.4157942 1.4157942 1.4746054 1.4746054 1.5084307 1.5084307 1.5418555 1.5418555 1.5802430 1.5802430 1.6949043 1.6949043 1.8858788 1.8858788 1.8908158 1.8908158 1.9423877 1.9423877 1.9445624 1.9445624 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)) : 0.150 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= 0.50000 0.50000 0.14482 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5141054 -6.5141005 -6.5141005 -6.5119985 -6.5119985 -6.5116676 -6.5116676 -6.5045525 -6.5045525 -6.5045352 -6.5045352 -5.7619076 -5.7619076 -3.3039377 -3.3039377 -3.2772061 -3.2772061 -3.2564995 -3.2564995 -1.5148088 -1.5148088 -1.5089881 -1.5089881 -1.5085797 -1.5085797 -1.5058078 -1.5058078 -1.5030141 -1.5030141 -1.5025679 -1.5025679 -1.5021105 -1.5021105 -1.5019422 -1.5019422 -1.4987911 -1.4987911 -1.4969469 -1.4969469 -0.1931030 -0.1931030 -0.1340815 -0.1340815 0.3352802 0.3352802 0.3859279 0.3859279 0.4748656 0.4748656 0.4753057 0.4753057 0.5092897 0.5092897 0.5284195 0.5284195 0.5554905 0.5554905 0.6865737 0.6865737 0.7702413 0.7702413 0.7755570 0.7755570 0.8447842 0.8447842 1.1133725 1.1133725 1.2508414 1.2508414 1.3033956 1.3033956 1.3233779 1.3233779 1.4160190 1.4160190 1.4742812 1.4742812 1.5088412 1.5088412 1.5416832 1.5416832 1.5802265 1.5802265 1.6949884 1.6949884 1.8854269 1.8854269 1.8916468 1.8916468 1.9420140 1.9420140 1.9453209 1.9453209 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14537 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5141056 -6.5141006 -6.5141006 -6.5119985 -6.5119985 -6.5116676 -6.5116676 -6.5045524 -6.5045524 -6.5045352 -6.5045352 -5.7619075 -5.7619075 -3.3039394 -3.3039394 -3.2772060 -3.2772060 -3.2564994 -3.2564994 -1.5148002 -1.5148002 -1.5089918 -1.5089918 -1.5085678 -1.5085678 -1.5058113 -1.5058113 -1.5030139 -1.5030139 -1.5025653 -1.5025653 -1.5021131 -1.5021131 -1.5019448 -1.5019448 -1.4987905 -1.4987905 -1.4969468 -1.4969468 -0.1929533 -0.1929533 -0.1339112 -0.1339112 0.3353941 0.3353941 0.3858587 0.3858587 0.4749144 0.4749144 0.4752493 0.4752493 0.5093013 0.5093013 0.5283122 0.5283122 0.5555438 0.5555438 0.6865778 0.6865778 0.7696440 0.7696440 0.7749634 0.7749634 0.8448139 0.8448139 1.1133233 1.1133233 1.2509544 1.2509544 1.3032063 1.3032063 1.3227598 1.3227598 1.4162424 1.4162424 1.4739705 1.4739705 1.5092153 1.5092153 1.5415504 1.5415504 1.5802131 1.5802131 1.6950732 1.6950732 1.8849678 1.8849678 1.8924707 1.8924707 1.9416401 1.9416401 1.9460774 1.9460774 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14593 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5141059 -6.5141008 -6.5141008 -6.5119984 -6.5119984 -6.5116676 -6.5116676 -6.5045524 -6.5045524 -6.5045352 -6.5045352 -5.7619074 -5.7619074 -3.3039411 -3.3039411 -3.2772058 -3.2772058 -3.2564992 -3.2564992 -1.5147915 -1.5147915 -1.5089956 -1.5089956 -1.5085560 -1.5085560 -1.5058147 -1.5058147 -1.5030138 -1.5030138 -1.5025628 -1.5025628 -1.5021158 -1.5021158 -1.5019474 -1.5019474 -1.4987900 -1.4987900 -1.4969467 -1.4969467 -0.1928031 -0.1928031 -0.1337403 -0.1337403 0.3355083 0.3355083 0.3857889 0.3857889 0.4749632 0.4749632 0.4751933 0.4751933 0.5093132 0.5093132 0.5282038 0.5282038 0.5555955 0.5555955 0.6865817 0.6865817 0.7690476 0.7690476 0.7743725 0.7743725 0.8448444 0.8448444 1.1132727 1.1132727 1.2510665 1.2510665 1.3030056 1.3030056 1.3221413 1.3221413 1.4164635 1.4164635 1.4736742 1.4736742 1.5095508 1.5095508 1.5414593 1.5414593 1.5802027 1.5802027 1.6951588 1.6951588 1.8845017 1.8845017 1.8932870 1.8932870 1.9412666 1.9412666 1.9468314 1.9468314 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)) : 0.150 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= 0.50000 0.50000 0.14648 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5141061 -6.5141009 -6.5141009 -6.5119984 -6.5119984 -6.5116676 -6.5116676 -6.5045523 -6.5045523 -6.5045352 -6.5045352 -5.7619073 -5.7619073 -3.3039427 -3.3039427 -3.2772056 -3.2772056 -3.2564991 -3.2564991 -1.5147829 -1.5147829 -1.5089994 -1.5089994 -1.5085441 -1.5085441 -1.5058181 -1.5058181 -1.5030137 -1.5030137 -1.5025602 -1.5025602 -1.5021184 -1.5021184 -1.5019500 -1.5019500 -1.4987894 -1.4987894 -1.4969466 -1.4969466 -0.1926524 -0.1926524 -0.1335687 -0.1335687 0.3356228 0.3356228 0.3857184 0.3857184 0.4750120 0.4750120 0.4751374 0.4751374 0.5093255 0.5093255 0.5280945 0.5280945 0.5556456 0.5556456 0.6865852 0.6865852 0.7684521 0.7684521 0.7737844 0.7737844 0.8448756 0.8448756 1.1132206 1.1132206 1.2511774 1.2511774 1.3027939 1.3027939 1.3215225 1.3215225 1.4166813 1.4166813 1.4733927 1.4733927 1.5098459 1.5098459 1.5414115 1.5414115 1.5801953 1.5801953 1.6952452 1.6952452 1.8840289 1.8840289 1.8940952 1.8940952 1.9408939 1.9408939 1.9475826 1.9475826 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14703 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5141063 -6.5141011 -6.5141011 -6.5119983 -6.5119983 -6.5116676 -6.5116676 -6.5045522 -6.5045522 -6.5045352 -6.5045352 -5.7619072 -5.7619072 -3.3039444 -3.3039444 -3.2772055 -3.2772055 -3.2564990 -3.2564990 -1.5147742 -1.5147742 -1.5090032 -1.5090032 -1.5085322 -1.5085322 -1.5058216 -1.5058216 -1.5030136 -1.5030136 -1.5025577 -1.5025577 -1.5021210 -1.5021210 -1.5019525 -1.5019525 -1.4987888 -1.4987888 -1.4969465 -1.4969465 -0.1925011 -0.1925011 -0.1333965 -0.1333965 0.3357376 0.3357376 0.3856472 0.3856472 0.4750609 0.4750609 0.4750818 0.4750818 0.5093382 0.5093382 0.5279841 0.5279841 0.5556941 0.5556941 0.6865885 0.6865885 0.7678575 0.7678575 0.7731990 0.7731990 0.8449077 0.8449077 1.1131670 1.1131670 1.2512873 1.2512873 1.3025714 1.3025714 1.3209035 1.3209035 1.4168949 1.4168949 1.4731270 1.4731270 1.5100988 1.5100988 1.5414089 1.5414089 1.5801909 1.5801909 1.6953324 1.6953324 1.8835497 1.8835497 1.8948949 1.8948949 1.9405227 1.9405227 1.9483304 1.9483304 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14758 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5141065 -6.5141012 -6.5141012 -6.5119983 -6.5119983 -6.5116676 -6.5116676 -6.5045521 -6.5045521 -6.5045352 -6.5045352 -5.7619072 -5.7619072 -3.3039461 -3.3039461 -3.2772053 -3.2772053 -3.2564988 -3.2564988 -1.5147655 -1.5147655 -1.5090069 -1.5090069 -1.5085203 -1.5085203 -1.5058250 -1.5058250 -1.5030135 -1.5030135 -1.5025552 -1.5025552 -1.5021236 -1.5021236 -1.5019550 -1.5019550 -1.4987883 -1.4987883 -1.4969463 -1.4969463 -0.1923492 -0.1923492 -0.1332236 -0.1332236 0.3358526 0.3358526 0.3855753 0.3855753 0.4750265 0.4750265 0.4751098 0.4751098 0.5093513 0.5093513 0.5278727 0.5278727 0.5557410 0.5557410 0.6865914 0.6865914 0.7672640 0.7672640 0.7726164 0.7726164 0.8449405 0.8449405 1.1131119 1.1131119 1.2513960 1.2513960 1.3023385 1.3023385 1.3202843 1.3202843 1.4171033 1.4171033 1.4728777 1.4728777 1.5103083 1.5103083 1.5414526 1.5414526 1.5801894 1.5801894 1.6954203 1.6954203 1.8830643 1.8830643 1.8956855 1.8956855 1.9401536 1.9401536 1.9490745 1.9490745 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)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.14813 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5141068 -6.5141014 -6.5141014 -6.5119982 -6.5119982 -6.5116676 -6.5116676 -6.5045521 -6.5045521 -6.5045352 -6.5045352 -5.7619071 -5.7619071 -3.3039478 -3.3039478 -3.2772052 -3.2772052 -3.2564987 -3.2564987 -1.5147568 -1.5147568 -1.5090107 -1.5090107 -1.5085084 -1.5085084 -1.5058284 -1.5058284 -1.5030135 -1.5030135 -1.5025527 -1.5025527 -1.5021263 -1.5021263 -1.5019575 -1.5019575 -1.4987877 -1.4987877 -1.4969462 -1.4969462 -0.1921968 -0.1921968 -0.1330502 -0.1330502 0.3359679 0.3359679 0.3855027 0.3855027 0.4749714 0.4749714 0.4751588 0.4751588 0.5093648 0.5093648 0.5277602 0.5277602 0.5557862 0.5557862 0.6865940 0.6865940 0.7666716 0.7666716 0.7720366 0.7720366 0.8449741 0.8449741 1.1130553 1.1130553 1.2515034 1.2515034 1.3020955 1.3020955 1.3196649 1.3196649 1.4173056 1.4173056 1.4726456 1.4726456 1.5104734 1.5104734 1.5415435 1.5415435 1.5801909 1.5801909 1.6955091 1.6955091 1.8825730 1.8825730 1.8964663 1.8964663 1.9397873 1.9397873 1.9498145 1.9498145 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.14868 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5141070 -6.5141015 -6.5141015 -6.5119982 -6.5119982 -6.5116676 -6.5116676 -6.5045520 -6.5045520 -6.5045352 -6.5045352 -5.7619070 -5.7619070 -3.3039495 -3.3039495 -3.2772050 -3.2772050 -3.2564985 -3.2564985 -1.5147481 -1.5147481 -1.5090146 -1.5090146 -1.5084964 -1.5084964 -1.5058319 -1.5058319 -1.5030134 -1.5030134 -1.5025503 -1.5025503 -1.5021289 -1.5021289 -1.5019600 -1.5019600 -1.4987871 -1.4987871 -1.4969461 -1.4969461 -0.1920439 -0.1920439 -0.1328761 -0.1328761 0.3360835 0.3360835 0.3854293 0.3854293 0.4749166 0.4749166 0.4752079 0.4752079 0.5093786 0.5093786 0.5276467 0.5276467 0.5558297 0.5558297 0.6865963 0.6865963 0.7660802 0.7660802 0.7714597 0.7714597 0.8450084 0.8450084 1.1129971 1.1129971 1.2516095 1.2516095 1.3018427 1.3018427 1.3190455 1.3190455 1.4175008 1.4175008 1.4724313 1.4724313 1.5105935 1.5105935 1.5416823 1.5416823 1.5801953 1.5801953 1.6955986 1.6955986 1.8820759 1.8820759 1.8972367 1.8972367 1.9394246 1.9394246 1.9505499 1.9505499 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2132.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14923 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5141041 -6.5140985 -6.5140985 -6.5119981 -6.5119981 -6.5116673 -6.5116673 -6.5045515 -6.5045515 -6.5045351 -6.5045351 -5.7619068 -5.7619068 -3.3039506 -3.3039506 -3.2772048 -3.2772048 -3.2564984 -3.2564984 -1.5146989 -1.5146989 -1.5090159 -1.5090159 -1.5084198 -1.5084198 -1.5058319 -1.5058319 -1.5030123 -1.5030123 -1.5025411 -1.5025411 -1.5021061 -1.5021061 -1.5019244 -1.5019244 -1.4987850 -1.4987850 -1.4969452 -1.4969452 -0.1918903 -0.1918903 -0.1327014 -0.1327014 0.3361993 0.3361993 0.3853569 0.3853569 0.4748626 0.4748626 0.4752577 0.4752577 0.5093960 0.5093960 0.5275370 0.5275370 0.5558730 0.5558730 0.6865997 0.6865997 0.7654924 0.7654924 0.7708864 0.7708864 0.8450439 0.8450439 1.1129385 1.1129385 1.2517150 1.2517150 1.3015823 1.3015823 1.3184281 1.3184281 1.4177028 1.4177028 1.4722431 1.4722431 1.5106745 1.5106745 1.5418797 1.5418797 1.5802303 1.5802303 1.6957053 1.6957053 1.8815996 1.8815996 1.8980141 1.8980141 1.9390720 1.9390720 1.9513351 1.9513351 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)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2132.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.14978 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5141043 -6.5140986 -6.5140986 -6.5119980 -6.5119980 -6.5116673 -6.5116673 -6.5045514 -6.5045514 -6.5045351 -6.5045351 -5.7619067 -5.7619067 -3.3039523 -3.3039523 -3.2772046 -3.2772046 -3.2564983 -3.2564983 -1.5146902 -1.5146902 -1.5090198 -1.5090198 -1.5084079 -1.5084079 -1.5058354 -1.5058354 -1.5030123 -1.5030123 -1.5025387 -1.5025387 -1.5021087 -1.5021087 -1.5019268 -1.5019268 -1.4987844 -1.4987844 -1.4969450 -1.4969450 -0.1917363 -0.1917363 -0.1325260 -0.1325260 0.3363154 0.3363154 0.3852822 0.3852822 0.4748083 0.4748083 0.4753069 0.4753069 0.5094106 0.5094106 0.5274213 0.5274213 0.5559132 0.5559132 0.6866013 0.6866013 0.7649034 0.7649034 0.7703152 0.7703152 0.8450797 0.8450797 1.1128773 1.1128773 1.2518183 1.2518183 1.3013108 1.3013108 1.3178085 1.3178085 1.4178811 1.4178811 1.4720667 1.4720667 1.5107044 1.5107044 1.5421143 1.5421143 1.5802402 1.5802402 1.6957964 1.6957964 1.8810914 1.8810914 1.8987613 1.8987613 1.9387187 1.9387187 1.9520602 1.9520602 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)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2234.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 585.662 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.15033 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5141045 -6.5140988 -6.5140988 -6.5119980 -6.5119980 -6.5116673 -6.5116673 -6.5045514 -6.5045514 -6.5045351 -6.5045351 -5.7619066 -5.7619066 -3.3039540 -3.3039540 -3.2772045 -3.2772045 -3.2564981 -3.2564981 -1.5146815 -1.5146815 -1.5090236 -1.5090236 -1.5083960 -1.5083960 -1.5058389 -1.5058389 -1.5030122 -1.5030122 -1.5025364 -1.5025364 -1.5021114 -1.5021114 -1.5019292 -1.5019292 -1.4987838 -1.4987838 -1.4969449 -1.4969449 -0.1915818 -0.1915818 -0.1323501 -0.1323501 0.3364318 0.3364318 0.3852068 0.3852068 0.4747542 0.4747542 0.4753560 0.4753560 0.5094256 0.5094256 0.5273046 0.5273046 0.5559517 0.5559517 0.6866026 0.6866026 0.7643155 0.7643155 0.7697468 0.7697468 0.8451161 0.8451161 1.1128146 1.1128146 1.2519200 1.2519200 1.3010306 1.3010306 1.3171891 1.3171891 1.4180495 1.4180495 1.4719105 1.4719105 1.5106900 1.5106900 1.5423958 1.5423958 1.5802530 1.5802530 1.6958883 1.6958883 1.8805780 1.8805780 1.8994958 1.8994958 1.9383717 1.9383717 1.9527797 1.9527797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2132.702 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15088 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5141048 -6.5140989 -6.5140989 -6.5119979 -6.5119979 -6.5116673 -6.5116673 -6.5045513 -6.5045513 -6.5045351 -6.5045351 -5.7619066 -5.7619066 -3.3039557 -3.3039557 -3.2772043 -3.2772043 -3.2564980 -3.2564980 -1.5146728 -1.5146728 -1.5090274 -1.5090274 -1.5083841 -1.5083841 -1.5058424 -1.5058424 -1.5030122 -1.5030122 -1.5025342 -1.5025342 -1.5021141 -1.5021141 -1.5019316 -1.5019316 -1.4987832 -1.4987832 -1.4969448 -1.4969448 -0.1914267 -0.1914267 -0.1321735 -0.1321735 0.3365484 0.3365484 0.3851306 0.3851306 0.4747003 0.4747003 0.4754053 0.4754053 0.5094410 0.5094410 0.5271867 0.5271867 0.5559884 0.5559884 0.6866035 0.6866035 0.7637289 0.7637289 0.7691814 0.7691814 0.8451532 0.8451532 1.1127503 1.1127503 1.2520201 1.2520201 1.3007418 1.3007418 1.3165697 1.3165697 1.4182068 1.4182068 1.4717751 1.4717751 1.5106325 1.5106325 1.5427231 1.5427231 1.5802685 1.5802685 1.6959809 1.6959809 1.8800598 1.8800598 1.9002165 1.9002165 1.9380317 1.9380317 1.9534933 1.9534933 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2234.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 585.662 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15143 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5141050 -6.5140991 -6.5140991 -6.5119979 -6.5119979 -6.5116673 -6.5116673 -6.5045512 -6.5045512 -6.5045351 -6.5045351 -5.7619065 -5.7619065 -3.3039574 -3.3039574 -3.2772042 -3.2772042 -3.2564978 -3.2564978 -1.5146641 -1.5146641 -1.5090313 -1.5090313 -1.5083721 -1.5083721 -1.5058458 -1.5058458 -1.5030122 -1.5030122 -1.5025319 -1.5025319 -1.5021168 -1.5021168 -1.5019339 -1.5019339 -1.4987826 -1.4987826 -1.4969447 -1.4969447 -0.1912711 -0.1912711 -0.1319962 -0.1319962 0.3366653 0.3366653 0.3850537 0.3850537 0.4746467 0.4746467 0.4754545 0.4754545 0.5094567 0.5094567 0.5270678 0.5270678 0.5560235 0.5560235 0.6866041 0.6866041 0.7631435 0.7631435 0.7686190 0.7686190 0.8451911 0.8451911 1.1126844 1.1126844 1.2521186 1.2521186 1.3004448 1.3004448 1.3159505 1.3159505 1.4183524 1.4183524 1.4716612 1.4716612 1.5105332 1.5105332 1.5430949 1.5430949 1.5802867 1.5802867 1.6960744 1.6960744 1.8795367 1.8795367 1.9009223 1.9009223 1.9377001 1.9377001 1.9542006 1.9542006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15198 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141094 -6.5141046 -6.5141046 -6.5119991 -6.5119991 -6.5116678 -6.5116678 -6.5045514 -6.5045514 -6.5045357 -6.5045357 -5.7619064 -5.7619064 -3.3039597 -3.3039597 -3.2772041 -3.2772041 -3.2564978 -3.2564978 -1.5146817 -1.5146817 -1.5090957 -1.5090957 -1.5084061 -1.5084061 -1.5058698 -1.5058698 -1.5030138 -1.5030138 -1.5025423 -1.5025423 -1.5021511 -1.5021511 -1.5019451 -1.5019451 -1.4987827 -1.4987827 -1.4969552 -1.4969552 -0.1911150 -0.1911150 -0.1318184 -0.1318184 0.3367817 0.3367817 0.3849740 0.3849740 0.4745908 0.4745908 0.4755038 0.4755038 0.5094717 0.5094717 0.5269384 0.5269384 0.5560564 0.5560564 0.6866006 0.6866006 0.7625589 0.7625589 0.7680553 0.7680553 0.8452279 0.8452279 1.1126168 1.1126168 1.2522151 1.2522151 1.3001280 1.3001280 1.3153279 1.3153279 1.4184732 1.4184732 1.4715687 1.4715687 1.5103411 1.5103411 1.5435085 1.5435085 1.5803034 1.5803034 1.6961683 1.6961683 1.8790041 1.8790041 1.9015052 1.9015052 1.9373229 1.9373229 1.9548590 1.9548590 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15253 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5141096 -6.5141048 -6.5141048 -6.5119991 -6.5119991 -6.5116678 -6.5116678 -6.5045513 -6.5045513 -6.5045358 -6.5045358 -5.7619063 -5.7619063 -3.3039614 -3.3039614 -3.2772040 -3.2772040 -3.2564976 -3.2564976 -1.5146729 -1.5146729 -1.5090998 -1.5090998 -1.5083941 -1.5083941 -1.5058734 -1.5058734 -1.5030138 -1.5030138 -1.5025402 -1.5025402 -1.5021539 -1.5021539 -1.5019473 -1.5019473 -1.4987821 -1.4987821 -1.4969551 -1.4969551 -0.1909584 -0.1909584 -0.1316399 -0.1316399 0.3368990 0.3368990 0.3848957 0.3848957 0.4745376 0.4745376 0.4755531 0.4755531 0.5094882 0.5094882 0.5268173 0.5268173 0.5560880 0.5560880 0.6866004 0.6866004 0.7619763 0.7619763 0.7674988 0.7674988 0.8452671 0.8452671 1.1125478 1.1125478 1.2523099 1.2523099 1.2998158 1.2998158 1.3147092 1.3147092 1.4185922 1.4185922 1.4715000 1.4715000 1.5101637 1.5101637 1.5439635 1.5439635 1.5803271 1.5803271 1.6962633 1.6962633 1.8784720 1.8784720 1.9021756 1.9021756 1.9370137 1.9370137 1.9555529 1.9555529 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15308 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5141099 -6.5141049 -6.5141049 -6.5119990 -6.5119990 -6.5116678 -6.5116678 -6.5045513 -6.5045513 -6.5045358 -6.5045358 -5.7619062 -5.7619062 -3.3039631 -3.3039631 -3.2772038 -3.2772038 -3.2564975 -3.2564975 -1.5146641 -1.5146641 -1.5091038 -1.5091038 -1.5083820 -1.5083820 -1.5058770 -1.5058770 -1.5030139 -1.5030139 -1.5025382 -1.5025382 -1.5021566 -1.5021566 -1.5019495 -1.5019495 -1.4987815 -1.4987815 -1.4969550 -1.4969550 -0.1908011 -0.1908011 -0.1314608 -0.1314608 0.3370167 0.3370167 0.3848166 0.3848166 0.4744847 0.4744847 0.4756024 0.4756024 0.5095052 0.5095052 0.5266951 0.5266951 0.5561177 0.5561177 0.6865997 0.6865997 0.7613950 0.7613950 0.7669453 0.7669453 0.8453068 0.8453068 1.1124772 1.1124772 1.2524027 1.2524027 1.2994964 1.2994964 1.3140906 1.3140906 1.4186967 1.4186967 1.4714548 1.4714548 1.5099500 1.5099500 1.5444573 1.5444573 1.5803536 1.5803536 1.6963592 1.6963592 1.8779355 1.8779355 1.9028273 1.9028273 1.9367168 1.9367168 1.9562397 1.9562397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15363 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5141101 -6.5141051 -6.5141051 -6.5119990 -6.5119990 -6.5116678 -6.5116678 -6.5045512 -6.5045512 -6.5045358 -6.5045358 -5.7619061 -5.7619061 -3.3039649 -3.3039649 -3.2772037 -3.2772037 -3.2564973 -3.2564973 -1.5146554 -1.5146554 -1.5091079 -1.5091079 -1.5083700 -1.5083700 -1.5058806 -1.5058806 -1.5030140 -1.5030140 -1.5025361 -1.5025361 -1.5021593 -1.5021593 -1.5019516 -1.5019516 -1.4987809 -1.4987809 -1.4969549 -1.4969549 -0.1906434 -0.1906434 -0.1312811 -0.1312811 0.3371345 0.3371345 0.3847368 0.3847368 0.4744320 0.4744320 0.4756518 0.4756518 0.5095226 0.5095226 0.5265718 0.5265718 0.5561456 0.5561456 0.6865987 0.6865987 0.7608152 0.7608152 0.7663949 0.7663949 0.8453473 0.8453473 1.1124049 1.1124049 1.2524934 1.2524934 1.2991703 1.2991703 1.3134724 1.3134724 1.4187860 1.4187860 1.4714337 1.4714337 1.5097022 1.5097022 1.5449876 1.5449876 1.5803827 1.5803827 1.6964558 1.6964558 1.8773949 1.8773949 1.9034589 1.9034589 1.9364337 1.9364337 1.9569190 1.9569190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15419 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5141104 -6.5141053 -6.5141053 -6.5119990 -6.5119990 -6.5116678 -6.5116678 -6.5045511 -6.5045511 -6.5045358 -6.5045358 -5.7619060 -5.7619060 -3.3039666 -3.3039666 -3.2772035 -3.2772035 -3.2564972 -3.2564972 -1.5146465 -1.5146465 -1.5091120 -1.5091120 -1.5083578 -1.5083578 -1.5058842 -1.5058842 -1.5030141 -1.5030141 -1.5025341 -1.5025341 -1.5021620 -1.5021620 -1.5019537 -1.5019537 -1.4987803 -1.4987803 -1.4969548 -1.4969548 -0.1904851 -0.1904851 -0.1311007 -0.1311007 0.3372526 0.3372526 0.3846562 0.3846562 0.4743795 0.4743795 0.4757012 0.4757012 0.5095403 0.5095403 0.5264473 0.5264473 0.5561718 0.5561718 0.6865972 0.6865972 0.7602369 0.7602369 0.7658475 0.7658475 0.8453883 0.8453883 1.1123311 1.1123311 1.2525819 1.2525819 1.2988376 1.2988376 1.3128546 1.3128546 1.4188593 1.4188593 1.4714371 1.4714371 1.5094224 1.5094224 1.5455525 1.5455525 1.5804145 1.5804145 1.6965533 1.6965533 1.8768502 1.8768502 1.9040687 1.9040687 1.9361661 1.9361661 1.9575907 1.9575907 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15474 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5141106 -6.5141055 -6.5141055 -6.5119989 -6.5119989 -6.5116678 -6.5116678 -6.5045510 -6.5045510 -6.5045358 -6.5045358 -5.7619059 -5.7619059 -3.3039683 -3.3039683 -3.2772033 -3.2772033 -3.2564970 -3.2564970 -1.5146377 -1.5146377 -1.5091161 -1.5091161 -1.5083457 -1.5083457 -1.5058877 -1.5058877 -1.5030142 -1.5030142 -1.5025322 -1.5025322 -1.5021646 -1.5021646 -1.5019558 -1.5019558 -1.4987797 -1.4987797 -1.4969547 -1.4969547 -0.1903262 -0.1903262 -0.1309197 -0.1309197 0.3373710 0.3373710 0.3845749 0.3845749 0.4743273 0.4743273 0.4757506 0.4757506 0.5095585 0.5095585 0.5263218 0.5263218 0.5561961 0.5561961 0.6865953 0.6865953 0.7596601 0.7596601 0.7653032 0.7653032 0.8454299 0.8454299 1.1122557 1.1122557 1.2526681 1.2526681 1.2984988 1.2984988 1.3122371 1.3122371 1.4189159 1.4189159 1.4714656 1.4714656 1.5091127 1.5091127 1.5461496 1.5461496 1.5804489 1.5804489 1.6966516 1.6966516 1.8763015 1.8763015 1.9046552 1.9046552 1.9359156 1.9359156 1.9582544 1.9582544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15529 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5141109 -6.5141056 -6.5141056 -6.5119989 -6.5119989 -6.5116678 -6.5116678 -6.5045510 -6.5045510 -6.5045358 -6.5045358 -5.7619058 -5.7619058 -3.3039701 -3.3039701 -3.2772032 -3.2772032 -3.2564969 -3.2564969 -1.5146289 -1.5146289 -1.5091202 -1.5091202 -1.5083336 -1.5083336 -1.5058913 -1.5058913 -1.5030143 -1.5030143 -1.5025303 -1.5025303 -1.5021673 -1.5021673 -1.5019578 -1.5019578 -1.4987791 -1.4987791 -1.4969546 -1.4969546 -0.1901669 -0.1901669 -0.1307381 -0.1307381 0.3374896 0.3374896 0.3844929 0.3844929 0.4742753 0.4742753 0.4758000 0.4758000 0.5095771 0.5095771 0.5261951 0.5261951 0.5562186 0.5562186 0.6865930 0.6865930 0.7590848 0.7590848 0.7647620 0.7647620 0.8454722 0.8454722 1.1121786 1.1121786 1.2527519 1.2527519 1.2981542 1.2981542 1.3116201 1.3116201 1.4189553 1.4189553 1.4715196 1.4715196 1.5087753 1.5087753 1.5467769 1.5467769 1.5804859 1.5804859 1.6967506 1.6967506 1.8757490 1.8757490 1.9052164 1.9052164 1.9356840 1.9356840 1.9589100 1.9589100 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2272.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15584 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5141111 -6.5141058 -6.5141058 -6.5119988 -6.5119988 -6.5116678 -6.5116678 -6.5045509 -6.5045509 -6.5045358 -6.5045358 -5.7619057 -5.7619057 -3.3039718 -3.3039718 -3.2772030 -3.2772030 -3.2564968 -3.2564968 -1.5146200 -1.5146200 -1.5091243 -1.5091243 -1.5083214 -1.5083214 -1.5058949 -1.5058949 -1.5030144 -1.5030144 -1.5025284 -1.5025284 -1.5021700 -1.5021700 -1.5019597 -1.5019597 -1.4987785 -1.4987785 -1.4969545 -1.4969545 -0.1900070 -0.1900070 -0.1305559 -0.1305559 0.3376084 0.3376084 0.3844101 0.3844101 0.4742235 0.4742235 0.4758495 0.4758495 0.5095961 0.5095961 0.5260672 0.5260672 0.5562393 0.5562393 0.6865903 0.6865903 0.7585111 0.7585111 0.7642239 0.7642239 0.8455150 0.8455150 1.1120999 1.1120999 1.2528332 1.2528332 1.2978041 1.2978041 1.3110036 1.3110036 1.4189768 1.4189768 1.4715995 1.4715995 1.5084121 1.5084121 1.5474323 1.5474323 1.5805255 1.5805255 1.6968505 1.6968505 1.8751929 1.8751929 1.9057507 1.9057507 1.9354734 1.9354734 1.9595571 1.9595571 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.15639 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5141113 -6.5141060 -6.5141060 -6.5119988 -6.5119988 -6.5116678 -6.5116678 -6.5045508 -6.5045508 -6.5045358 -6.5045358 -5.7619056 -5.7619056 -3.3039736 -3.3039736 -3.2772029 -3.2772029 -3.2564966 -3.2564966 -1.5146111 -1.5146111 -1.5091284 -1.5091284 -1.5083092 -1.5083092 -1.5058985 -1.5058985 -1.5030146 -1.5030146 -1.5025265 -1.5025265 -1.5021726 -1.5021726 -1.5019616 -1.5019616 -1.4987779 -1.4987779 -1.4969544 -1.4969544 -0.1898465 -0.1898465 -0.1303730 -0.1303730 0.3377275 0.3377275 0.3843265 0.3843265 0.4741719 0.4741719 0.4758989 0.4758989 0.5096155 0.5096155 0.5259383 0.5259383 0.5562581 0.5562581 0.6865870 0.6865870 0.7579390 0.7579390 0.7636890 0.7636890 0.8455584 0.8455584 1.1120195 1.1120195 1.2529118 1.2529118 1.2974488 1.2974488 1.3103875 1.3103875 1.4189800 1.4189800 1.4717054 1.4717054 1.5080250 1.5080250 1.5481139 1.5481139 1.5805676 1.5805676 1.6969513 1.6969513 1.8746331 1.8746331 1.9062559 1.9062559 1.9352856 1.9352856 1.9601958 1.9601958 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15694 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141116 -6.5141061 -6.5141061 -6.5119987 -6.5119987 -6.5116678 -6.5116678 -6.5045507 -6.5045507 -6.5045358 -6.5045358 -5.7619055 -5.7619055 -3.3039753 -3.3039753 -3.2772027 -3.2772027 -3.2564965 -3.2564965 -1.5146022 -1.5146022 -1.5091325 -1.5091325 -1.5082970 -1.5082970 -1.5059020 -1.5059020 -1.5030147 -1.5030147 -1.5025247 -1.5025247 -1.5021752 -1.5021752 -1.5019635 -1.5019635 -1.4987773 -1.4987773 -1.4969543 -1.4969543 -0.1896856 -0.1896856 -0.1301895 -0.1301895 0.3378468 0.3378468 0.3842422 0.3842422 0.4741205 0.4741205 0.4759484 0.4759484 0.5096353 0.5096353 0.5258081 0.5258081 0.5562750 0.5562750 0.6865833 0.6865833 0.7573686 0.7573686 0.7631573 0.7631573 0.8456024 0.8456024 1.1119374 1.1119374 1.2529875 1.2529875 1.2970888 1.2970888 1.3097721 1.3097721 1.4189645 1.4189645 1.4718377 1.4718377 1.5076160 1.5076160 1.5488198 1.5488198 1.5806123 1.5806123 1.6970528 1.6970528 1.8740699 1.8740699 1.9067302 1.9067302 1.9351228 1.9351228 1.9608256 1.9608256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2272.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15749 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5141118 -6.5141063 -6.5141063 -6.5119987 -6.5119987 -6.5116678 -6.5116678 -6.5045506 -6.5045506 -6.5045358 -6.5045358 -5.7619054 -5.7619054 -3.3039771 -3.3039771 -3.2772025 -3.2772025 -3.2564963 -3.2564963 -1.5145933 -1.5145933 -1.5091366 -1.5091366 -1.5082847 -1.5082847 -1.5059056 -1.5059056 -1.5030149 -1.5030149 -1.5025230 -1.5025230 -1.5021778 -1.5021778 -1.5019653 -1.5019653 -1.4987767 -1.4987767 -1.4969542 -1.4969542 -0.1895240 -0.1895240 -0.1300054 -0.1300054 0.3379663 0.3379663 0.3841571 0.3841571 0.4740693 0.4740693 0.4759979 0.4759979 0.5096555 0.5096555 0.5256769 0.5256769 0.5562900 0.5562900 0.6865791 0.6865791 0.7567999 0.7567999 0.7626288 0.7626288 0.8456470 0.8456470 1.1118537 1.1118537 1.2530604 1.2530604 1.2967244 1.2967244 1.3091572 1.3091572 1.4189299 1.4189299 1.4719965 1.4719965 1.5071867 1.5071867 1.5495482 1.5495482 1.5806595 1.5806595 1.6971552 1.6971552 1.8735032 1.8735032 1.9071715 1.9071715 1.9349868 1.9349868 1.9614465 1.9614465 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15804 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5141121 -6.5141065 -6.5141065 -6.5119987 -6.5119987 -6.5116678 -6.5116678 -6.5045505 -6.5045505 -6.5045359 -6.5045359 -5.7619053 -5.7619053 -3.3039788 -3.3039788 -3.2772024 -3.2772024 -3.2564962 -3.2564962 -1.5145844 -1.5145844 -1.5091408 -1.5091408 -1.5082725 -1.5082725 -1.5059092 -1.5059092 -1.5030151 -1.5030151 -1.5025213 -1.5025213 -1.5021804 -1.5021804 -1.5019671 -1.5019671 -1.4987761 -1.4987761 -1.4969541 -1.4969541 -0.1893620 -0.1893620 -0.1298207 -0.1298207 0.3380860 0.3380860 0.3840712 0.3840712 0.4740184 0.4740184 0.4760474 0.4760474 0.5096762 0.5096762 0.5255444 0.5255444 0.5563032 0.5563032 0.6865744 0.6865744 0.7562330 0.7562330 0.7621035 0.7621035 0.8456922 0.8456922 1.1117683 1.1117683 1.2531302 1.2531302 1.2963559 1.2963559 1.3085429 1.3085429 1.4188759 1.4188759 1.4721819 1.4721819 1.5067388 1.5067388 1.5502975 1.5502975 1.5807092 1.5807092 1.6972584 1.6972584 1.8729333 1.8729333 1.9075780 1.9075780 1.9348799 1.9348799 1.9620584 1.9620584 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.15859 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5141123 -6.5141067 -6.5141067 -6.5119986 -6.5119986 -6.5116678 -6.5116678 -6.5045505 -6.5045505 -6.5045359 -6.5045359 -5.7619052 -5.7619052 -3.3039806 -3.3039806 -3.2772022 -3.2772022 -3.2564960 -3.2564960 -1.5145755 -1.5145755 -1.5091449 -1.5091449 -1.5082602 -1.5082602 -1.5059128 -1.5059128 -1.5030153 -1.5030153 -1.5025196 -1.5025196 -1.5021830 -1.5021830 -1.5019687 -1.5019687 -1.4987755 -1.4987755 -1.4969540 -1.4969540 -0.1891994 -0.1891994 -0.1296353 -0.1296353 0.3382060 0.3382060 0.3839846 0.3839846 0.4739676 0.4739676 0.4760968 0.4760968 0.5096973 0.5096973 0.5254108 0.5254108 0.5563144 0.5563144 0.6865692 0.6865692 0.7556678 0.7556678 0.7615814 0.7615814 0.8457378 0.8457378 1.1116812 1.1116812 1.2531967 1.2531967 1.2959837 1.2959837 1.3079293 1.3079293 1.4188025 1.4188025 1.4723939 1.4723939 1.5062737 1.5062737 1.5510661 1.5510661 1.5807614 1.5807614 1.6973625 1.6973625 1.8723602 1.8723602 1.9079476 1.9079476 1.9348037 1.9348037 1.9626610 1.9626610 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)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15914 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5141126 -6.5141068 -6.5141068 -6.5119986 -6.5119986 -6.5116678 -6.5116678 -6.5045504 -6.5045504 -6.5045359 -6.5045359 -5.7619051 -5.7619051 -3.3039824 -3.3039824 -3.2772020 -3.2772020 -3.2564959 -3.2564959 -1.5145665 -1.5145665 -1.5091490 -1.5091490 -1.5082479 -1.5082479 -1.5059163 -1.5059163 -1.5030156 -1.5030156 -1.5025180 -1.5025180 -1.5021856 -1.5021856 -1.5019704 -1.5019704 -1.4987749 -1.4987749 -1.4969539 -1.4969539 -0.1890363 -0.1890363 -0.1294493 -0.1294493 0.3383262 0.3383262 0.3838972 0.3838972 0.4739171 0.4739171 0.4761463 0.4761463 0.5097188 0.5097188 0.5252760 0.5252760 0.5563237 0.5563237 0.6865635 0.6865635 0.7551044 0.7551044 0.7610626 0.7610626 0.8457841 0.8457841 1.1115924 1.1115924 1.2532598 1.2532598 1.2956081 1.2956081 1.3073163 1.3073163 1.4187093 1.4187093 1.4726324 1.4726324 1.5057928 1.5057928 1.5518527 1.5518527 1.5808161 1.5808161 1.6974674 1.6974674 1.8717840 1.8717840 1.9082786 1.9082786 1.9347603 1.9347603 1.9632542 1.9632542 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.15969 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5141128 -6.5141070 -6.5141070 -6.5119985 -6.5119985 -6.5116678 -6.5116678 -6.5045503 -6.5045503 -6.5045359 -6.5045359 -5.7619050 -5.7619050 -3.3039841 -3.3039841 -3.2772019 -3.2772019 -3.2564957 -3.2564957 -1.5145575 -1.5145575 -1.5091532 -1.5091532 -1.5082356 -1.5082356 -1.5059199 -1.5059199 -1.5030158 -1.5030158 -1.5025165 -1.5025165 -1.5021882 -1.5021882 -1.5019719 -1.5019719 -1.4987743 -1.4987743 -1.4969538 -1.4969538 -0.1888727 -0.1888727 -0.1292627 -0.1292627 0.3384466 0.3384466 0.3838090 0.3838090 0.4738668 0.4738668 0.4761958 0.4761958 0.5097407 0.5097407 0.5251401 0.5251401 0.5563310 0.5563310 0.6865573 0.6865573 0.7545429 0.7545429 0.7605471 0.7605471 0.8458308 0.8458308 1.1115019 1.1115019 1.2533194 1.2533194 1.2952295 1.2952295 1.3067041 1.3067041 1.4185965 1.4185965 1.4728972 1.4728972 1.5052974 1.5052974 1.5526560 1.5526560 1.5808732 1.5808732 1.6975731 1.6975731 1.8712048 1.8712048 1.9085695 1.9085695 1.9347511 1.9347511 1.9638380 1.9638380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.16024 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5141131 -6.5141072 -6.5141072 -6.5119985 -6.5119985 -6.5116678 -6.5116678 -6.5045502 -6.5045502 -6.5045359 -6.5045359 -5.7619049 -5.7619049 -3.3039859 -3.3039859 -3.2772017 -3.2772017 -3.2564956 -3.2564956 -1.5145485 -1.5145485 -1.5091573 -1.5091573 -1.5082232 -1.5082232 -1.5059235 -1.5059235 -1.5030160 -1.5030160 -1.5025150 -1.5025150 -1.5021907 -1.5021907 -1.5019735 -1.5019735 -1.4987737 -1.4987737 -1.4969537 -1.4969537 -0.1887085 -0.1887085 -0.1290755 -0.1290755 0.3385672 0.3385672 0.3837200 0.3837200 0.4738167 0.4738167 0.4762453 0.4762453 0.5097630 0.5097630 0.5250029 0.5250029 0.5563365 0.5563365 0.6865505 0.6865505 0.7539832 0.7539832 0.7600349 0.7600349 0.8458781 0.8458781 1.1114097 1.1114097 1.2533752 1.2533752 1.2948483 1.2948483 1.3060927 1.3060927 1.4184641 1.4184641 1.4731883 1.4731883 1.5047887 1.5047887 1.5534747 1.5534747 1.5809327 1.5809327 1.6976797 1.6976797 1.8706227 1.8706227 1.9088190 1.9088190 1.9347775 1.9347775 1.9644123 1.9644123 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)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16079 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141133 -6.5141073 -6.5141073 -6.5119984 -6.5119984 -6.5116678 -6.5116678 -6.5045501 -6.5045501 -6.5045359 -6.5045359 -5.7619048 -5.7619048 -3.3039877 -3.3039877 -3.2772015 -3.2772015 -3.2564954 -3.2564954 -1.5145395 -1.5145395 -1.5091615 -1.5091615 -1.5082108 -1.5082108 -1.5059270 -1.5059270 -1.5030163 -1.5030163 -1.5025135 -1.5025135 -1.5021933 -1.5021933 -1.5019749 -1.5019749 -1.4987731 -1.4987731 -1.4969536 -1.4969536 -0.1885438 -0.1885438 -0.1288876 -0.1288876 0.3386880 0.3386880 0.3836303 0.3836303 0.4737667 0.4737667 0.4762947 0.4762947 0.5097857 0.5097857 0.5248646 0.5248646 0.5563399 0.5563399 0.6865431 0.6865431 0.7534255 0.7534255 0.7595261 0.7595261 0.8459259 0.8459259 1.1113157 1.1113157 1.2534271 1.2534271 1.2944648 1.2944648 1.3054821 1.3054821 1.4183120 1.4183120 1.4735054 1.4735054 1.5042677 1.5042677 1.5543077 1.5543077 1.5809946 1.5809946 1.6977872 1.6977872 1.8700377 1.8700377 1.9090260 1.9090260 1.9348406 1.9348406 1.9649769 1.9649769 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2311.075 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.16134 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5141139 -6.5141082 -6.5141082 -6.5120017 -6.5120017 -6.5116685 -6.5116685 -6.5045551 -6.5045551 -6.5045367 -6.5045367 -5.7619048 -5.7619048 -3.3039901 -3.3039901 -3.2772017 -3.2772017 -3.2564964 -3.2564964 -1.5145341 -1.5145341 -1.5091753 -1.5091753 -1.5082136 -1.5082136 -1.5059396 -1.5059396 -1.5030741 -1.5030741 -1.5025136 -1.5025136 -1.5022386 -1.5022386 -1.5020004 -1.5020004 -1.4987868 -1.4987868 -1.4969589 -1.4969589 -0.1883786 -0.1883786 -0.1286995 -0.1286995 0.3388079 0.3388079 0.3835387 0.3835387 0.4737163 0.4737163 0.4763368 0.4763368 0.5097989 0.5097989 0.5247227 0.5247227 0.5563407 0.5563407 0.6865320 0.6865320 0.7528695 0.7528695 0.7590183 0.7590183 0.8459741 0.8459741 1.1112168 1.1112168 1.2534749 1.2534749 1.2940743 1.2940743 1.3048721 1.3048721 1.4181310 1.4181310 1.4738321 1.4738321 1.5037354 1.5037354 1.5551484 1.5551484 1.5810176 1.5810176 1.6978670 1.6978670 1.8694347 1.8694347 1.9091883 1.9091883 1.9349128 1.9349128 1.9655136 1.9655136 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.16189 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141141 -6.5141141 -6.5141084 -6.5141084 -6.5120016 -6.5120016 -6.5116685 -6.5116685 -6.5045550 -6.5045550 -6.5045367 -6.5045367 -5.7619047 -5.7619047 -3.3039919 -3.3039919 -3.2772015 -3.2772015 -3.2564963 -3.2564963 -1.5145251 -1.5145251 -1.5091794 -1.5091794 -1.5082012 -1.5082012 -1.5059432 -1.5059432 -1.5030741 -1.5030741 -1.5025123 -1.5025123 -1.5022415 -1.5022415 -1.5020016 -1.5020016 -1.4987862 -1.4987862 -1.4969588 -1.4969588 -0.1882129 -0.1882129 -0.1285104 -0.1285104 0.3389291 0.3389291 0.3834474 0.3834474 0.4736668 0.4736668 0.4763863 0.4763863 0.5098225 0.5098225 0.5245820 0.5245820 0.5563402 0.5563402 0.6865234 0.6865234 0.7523157 0.7523157 0.7585162 0.7585162 0.8460229 0.8460229 1.1111193 1.1111193 1.2535183 1.2535183 1.2936873 1.2936873 1.3042632 1.3042632 1.4179399 1.4179399 1.4742003 1.4742003 1.5031928 1.5031928 1.5560070 1.5560070 1.5810843 1.5810843 1.6979762 1.6979762 1.8688443 1.8688443 1.9093091 1.9093091 1.9350505 1.9350505 1.9660587 1.9660587 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16244 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141144 -6.5141144 -6.5141086 -6.5141086 -6.5120016 -6.5120016 -6.5116685 -6.5116685 -6.5045549 -6.5045549 -6.5045367 -6.5045367 -5.7619046 -5.7619046 -3.3039937 -3.3039937 -3.2772014 -3.2772014 -3.2564961 -3.2564961 -1.5145161 -1.5145161 -1.5091836 -1.5091836 -1.5081888 -1.5081888 -1.5059468 -1.5059468 -1.5030742 -1.5030742 -1.5025111 -1.5025111 -1.5022443 -1.5022443 -1.5020027 -1.5020027 -1.4987856 -1.4987856 -1.4969587 -1.4969587 -0.1880466 -0.1880466 -0.1283207 -0.1283207 0.3390506 0.3390506 0.3833553 0.3833553 0.4736174 0.4736174 0.4764356 0.4764356 0.5098466 0.5098466 0.5244400 0.5244400 0.5563377 0.5563377 0.6865143 0.6865143 0.7517640 0.7517640 0.7580175 0.7580175 0.8460722 0.8460722 1.1110201 1.1110201 1.2535573 1.2535573 1.2932992 1.2932992 1.3036551 1.3036551 1.4177299 1.4177299 1.4745933 1.4745933 1.5026407 1.5026407 1.5568772 1.5568772 1.5811534 1.5811534 1.6980862 1.6980862 1.8682513 1.8682513 1.9093866 1.9093866 1.9352258 1.9352258 1.9665941 1.9665941 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16300 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5141146 -6.5141088 -6.5141088 -6.5120015 -6.5120015 -6.5116685 -6.5116685 -6.5045548 -6.5045548 -6.5045367 -6.5045367 -5.7619045 -5.7619045 -3.3039955 -3.3039955 -3.2772012 -3.2772012 -3.2564960 -3.2564960 -1.5145070 -1.5145070 -1.5091877 -1.5091877 -1.5081764 -1.5081764 -1.5059504 -1.5059504 -1.5030743 -1.5030743 -1.5025100 -1.5025100 -1.5022471 -1.5022471 -1.5020038 -1.5020038 -1.4987850 -1.4987850 -1.4969586 -1.4969586 -0.1878798 -0.1878798 -0.1281304 -0.1281304 0.3391722 0.3391722 0.3832623 0.3832623 0.4735682 0.4735682 0.4764850 0.4764850 0.5098711 0.5098711 0.5242969 0.5242969 0.5563331 0.5563331 0.6865046 0.6865046 0.7512143 0.7512143 0.7575222 0.7575222 0.8461221 0.8461221 1.1109190 1.1109190 1.2535915 1.2535915 1.2929103 1.2929103 1.3030479 1.3030479 1.4175012 1.4175012 1.4750108 1.4750108 1.5020798 1.5020798 1.5577582 1.5577582 1.5812248 1.5812248 1.6981972 1.6981972 1.8676558 1.8676558 1.9094212 1.9094212 1.9354383 1.9354383 1.9671198 1.9671198 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16355 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141148 -6.5141148 -6.5141089 -6.5141089 -6.5120015 -6.5120015 -6.5116685 -6.5116685 -6.5045547 -6.5045547 -6.5045367 -6.5045367 -5.7619044 -5.7619044 -3.3039973 -3.3039973 -3.2772010 -3.2772010 -3.2564958 -3.2564958 -1.5144979 -1.5144979 -1.5091919 -1.5091919 -1.5081639 -1.5081639 -1.5059540 -1.5059540 -1.5030745 -1.5030745 -1.5025089 -1.5025089 -1.5022499 -1.5022499 -1.5020047 -1.5020047 -1.4987844 -1.4987844 -1.4969585 -1.4969585 -0.1877124 -0.1877124 -0.1279394 -0.1279394 0.3392940 0.3392940 0.3831686 0.3831686 0.4735192 0.4735192 0.4765344 0.4765344 0.5098961 0.5098961 0.5241525 0.5241525 0.5563266 0.5563266 0.6864942 0.6864942 0.7506667 0.7506667 0.7570303 0.7570303 0.8461724 0.8461724 1.1108162 1.1108162 1.2536208 1.2536208 1.2925211 1.2925211 1.3024417 1.3024417 1.4172542 1.4172542 1.4754521 1.4754521 1.5015109 1.5015109 1.5586491 1.5586491 1.5812985 1.5812985 1.6983091 1.6983091 1.8670577 1.8670577 1.9094137 1.9094137 1.9356872 1.9356872 1.9676358 1.9676358 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16410 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141151 -6.5141151 -6.5141091 -6.5141091 -6.5120015 -6.5120015 -6.5116685 -6.5116685 -6.5045547 -6.5045547 -6.5045367 -6.5045367 -5.7619043 -5.7619043 -3.3039991 -3.3039991 -3.2772009 -3.2772009 -3.2564957 -3.2564957 -1.5144888 -1.5144888 -1.5091961 -1.5091961 -1.5081515 -1.5081515 -1.5059575 -1.5059575 -1.5030746 -1.5030746 -1.5025079 -1.5025079 -1.5022527 -1.5022527 -1.5020056 -1.5020056 -1.4987838 -1.4987838 -1.4969584 -1.4969584 -0.1875445 -0.1875445 -0.1277478 -0.1277478 0.3394160 0.3394160 0.3830740 0.3830740 0.4734704 0.4734704 0.4765837 0.4765837 0.5099214 0.5099214 0.5240069 0.5240069 0.5563180 0.5563180 0.6864832 0.6864832 0.7501213 0.7501213 0.7565419 0.7565419 0.8462232 0.8462232 1.1107116 1.1107116 1.2536449 1.2536449 1.2921318 1.2921318 1.3018365 1.3018365 1.4169893 1.4169893 1.4759167 1.4759167 1.5009345 1.5009345 1.5595494 1.5595494 1.5813745 1.5813745 1.6984219 1.6984219 1.8664573 1.8664573 1.9093655 1.9093655 1.9359713 1.9359713 1.9681420 1.9681420 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) : 0.1 Wall Time for VxV (hns) : 0.0 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16465 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141153 -6.5141153 -6.5141093 -6.5141093 -6.5120014 -6.5120014 -6.5116685 -6.5116685 -6.5045546 -6.5045546 -6.5045367 -6.5045367 -5.7619042 -5.7619042 -3.3040009 -3.3040009 -3.2772007 -3.2772007 -3.2564956 -3.2564956 -1.5144797 -1.5144797 -1.5092003 -1.5092003 -1.5081390 -1.5081390 -1.5059611 -1.5059611 -1.5030748 -1.5030748 -1.5025070 -1.5025070 -1.5022555 -1.5022555 -1.5020065 -1.5020065 -1.4987832 -1.4987832 -1.4969583 -1.4969583 -0.1873761 -0.1873761 -0.1275556 -0.1275556 0.3395382 0.3395382 0.3829787 0.3829787 0.4734217 0.4734217 0.4766330 0.4766330 0.5099473 0.5099473 0.5238601 0.5238601 0.5563074 0.5563074 0.6864715 0.6864715 0.7495781 0.7495781 0.7560569 0.7560569 0.8462745 0.8462745 1.1106052 1.1106052 1.2536635 1.2536635 1.2917429 1.2917429 1.3012323 1.3012323 1.4167069 1.4167069 1.4764042 1.4764042 1.5003513 1.5003513 1.5604583 1.5604583 1.5814528 1.5814528 1.6985356 1.6985356 1.8658546 1.8658546 1.9092778 1.9092778 1.9362892 1.9362892 1.9686386 1.9686386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2110.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16520 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5141156 -6.5141094 -6.5141094 -6.5120014 -6.5120014 -6.5116685 -6.5116685 -6.5045545 -6.5045545 -6.5045367 -6.5045367 -5.7619041 -5.7619041 -3.3040027 -3.3040027 -3.2772005 -3.2772005 -3.2564954 -3.2564954 -1.5144706 -1.5144706 -1.5092044 -1.5092044 -1.5081265 -1.5081265 -1.5059647 -1.5059647 -1.5030749 -1.5030749 -1.5025061 -1.5025061 -1.5022583 -1.5022583 -1.5020072 -1.5020072 -1.4987826 -1.4987826 -1.4969582 -1.4969582 -0.1872072 -0.1872072 -0.1273628 -0.1273628 0.3396606 0.3396606 0.3828825 0.3828825 0.4733733 0.4733733 0.4766822 0.4766822 0.5099735 0.5099735 0.5237121 0.5237121 0.5562947 0.5562947 0.6864592 0.6864592 0.7490371 0.7490371 0.7555755 0.7555755 0.8463262 0.8463262 1.1104969 1.1104969 1.2536765 1.2536765 1.2913548 1.2913548 1.3006292 1.3006292 1.4164075 1.4164075 1.4769139 1.4769139 1.4997617 1.4997617 1.5613755 1.5613755 1.5815334 1.5815334 1.6986503 1.6986503 1.8652496 1.8652496 1.9091524 1.9091524 1.9366392 1.9366392 1.9691256 1.9691256 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16575 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5141158 -6.5141096 -6.5141096 -6.5120013 -6.5120013 -6.5116685 -6.5116685 -6.5045544 -6.5045544 -6.5045367 -6.5045367 -5.7619040 -5.7619040 -3.3040045 -3.3040045 -3.2772004 -3.2772004 -3.2564953 -3.2564953 -1.5144615 -1.5144615 -1.5092086 -1.5092086 -1.5081139 -1.5081139 -1.5059683 -1.5059683 -1.5030751 -1.5030751 -1.5025053 -1.5025053 -1.5022610 -1.5022610 -1.5020079 -1.5020079 -1.4987820 -1.4987820 -1.4969581 -1.4969581 -0.1870378 -0.1870378 -0.1271693 -0.1271693 0.3397832 0.3397832 0.3827855 0.3827855 0.4733250 0.4733250 0.4767314 0.4767314 0.5100002 0.5100002 0.5235628 0.5235628 0.5562800 0.5562800 0.6864461 0.6864461 0.7484983 0.7484983 0.7550976 0.7550976 0.8463785 0.8463785 1.1103868 1.1103868 1.2536836 1.2536836 1.2909680 1.2909680 1.3000271 1.3000271 1.4160915 1.4160915 1.4774451 1.4774451 1.4991663 1.4991663 1.5623003 1.5623003 1.5816162 1.5816162 1.6987659 1.6987659 1.8646424 1.8646424 1.9089912 1.9089912 1.9370196 1.9370196 1.9696030 1.9696030 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 599.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16630 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141161 -6.5141161 -6.5141098 -6.5141098 -6.5120013 -6.5120013 -6.5116685 -6.5116685 -6.5045543 -6.5045543 -6.5045368 -6.5045368 -5.7619039 -5.7619039 -3.3040063 -3.3040063 -3.2772002 -3.2772002 -3.2564951 -3.2564951 -1.5144523 -1.5144523 -1.5092128 -1.5092128 -1.5081014 -1.5081014 -1.5059718 -1.5059718 -1.5030753 -1.5030753 -1.5025046 -1.5025046 -1.5022638 -1.5022638 -1.5020085 -1.5020085 -1.4987814 -1.4987814 -1.4969580 -1.4969580 -0.1868678 -0.1868678 -0.1269753 -0.1269753 0.3399059 0.3399059 0.3826876 0.3826876 0.4732769 0.4732769 0.4767806 0.4767806 0.5100274 0.5100274 0.5234122 0.5234122 0.5562632 0.5562632 0.6864324 0.6864324 0.7479618 0.7479618 0.7546232 0.7546232 0.8464311 0.8464311 1.1102749 1.1102749 1.2536844 1.2536844 1.2905827 1.2905827 1.2994261 1.2994261 1.4157594 1.4157594 1.4779974 1.4779974 1.4985656 1.4985656 1.5632322 1.5632322 1.5817012 1.5817012 1.6988824 1.6988824 1.8640331 1.8640331 1.9087961 1.9087961 1.9374284 1.9374284 1.9700710 1.9700710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16685 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5141163 -6.5141100 -6.5141100 -6.5120012 -6.5120012 -6.5116685 -6.5116685 -6.5045543 -6.5045543 -6.5045368 -6.5045368 -5.7619038 -5.7619038 -3.3040082 -3.3040082 -3.2772000 -3.2772000 -3.2564950 -3.2564950 -1.5144432 -1.5144432 -1.5092170 -1.5092170 -1.5080888 -1.5080888 -1.5059754 -1.5059754 -1.5030755 -1.5030755 -1.5025039 -1.5025039 -1.5022665 -1.5022665 -1.5020090 -1.5020090 -1.4987807 -1.4987807 -1.4969579 -1.4969579 -0.1866973 -0.1866973 -0.1267806 -0.1267806 0.3400288 0.3400288 0.3825890 0.3825890 0.4732289 0.4732289 0.4768297 0.4768297 0.5100549 0.5100549 0.5232605 0.5232605 0.5562443 0.5562443 0.6864179 0.6864179 0.7474277 0.7474277 0.7541524 0.7541524 0.8464843 0.8464843 1.1101612 1.1101612 1.2536788 1.2536788 1.2901994 1.2901994 1.2988262 1.2988262 1.4154117 1.4154117 1.4785700 1.4785700 1.4979598 1.4979598 1.5641708 1.5641708 1.5817885 1.5817885 1.6989999 1.6989999 1.8634217 1.8634217 1.9085691 1.9085691 1.9378636 1.9378636 1.9705297 1.9705297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16740 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141166 -6.5141166 -6.5141101 -6.5141101 -6.5120012 -6.5120012 -6.5116685 -6.5116685 -6.5045542 -6.5045542 -6.5045368 -6.5045368 -5.7619037 -5.7619037 -3.3040100 -3.3040100 -3.2771999 -3.2771999 -3.2564948 -3.2564948 -1.5144340 -1.5144340 -1.5092213 -1.5092213 -1.5080763 -1.5080763 -1.5059790 -1.5059790 -1.5030757 -1.5030757 -1.5025033 -1.5025033 -1.5022692 -1.5022692 -1.5020094 -1.5020094 -1.4987801 -1.4987801 -1.4969578 -1.4969578 -0.1865262 -0.1865262 -0.1265853 -0.1265853 0.3401519 0.3401519 0.3824895 0.3824895 0.4731811 0.4731811 0.4768787 0.4768787 0.5100830 0.5100830 0.5231075 0.5231075 0.5562233 0.5562233 0.6864027 0.6864027 0.7468959 0.7468959 0.7536851 0.7536851 0.8465379 0.8465379 1.1100455 1.1100455 1.2536665 1.2536665 1.2898186 1.2898186 1.2982275 1.2982275 1.4150489 1.4150489 1.4791624 1.4791624 1.4973495 1.4973495 1.5651158 1.5651158 1.5818780 1.5818780 1.6991184 1.6991184 1.8628083 1.8628083 1.9083123 1.9083123 1.9383231 1.9383231 1.9709790 1.9709790 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16795 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141168 -6.5141103 -6.5141103 -6.5120012 -6.5120012 -6.5116685 -6.5116685 -6.5045541 -6.5045541 -6.5045368 -6.5045368 -5.7619036 -5.7619036 -3.3040118 -3.3040118 -3.2771997 -3.2771997 -3.2564947 -3.2564947 -1.5144248 -1.5144248 -1.5092255 -1.5092255 -1.5080637 -1.5080637 -1.5059825 -1.5059825 -1.5030760 -1.5030760 -1.5025028 -1.5025028 -1.5022719 -1.5022719 -1.5020097 -1.5020097 -1.4987795 -1.4987795 -1.4969577 -1.4969577 -0.1863547 -0.1863547 -0.1263894 -0.1263894 0.3402751 0.3402751 0.3823892 0.3823892 0.4731335 0.4731335 0.4769277 0.4769277 0.5101114 0.5101114 0.5229532 0.5229532 0.5562002 0.5562002 0.6863868 0.6863868 0.7463666 0.7463666 0.7532215 0.7532215 0.8465919 0.8465919 1.1099281 1.1099281 1.2536471 1.2536471 1.2894406 1.2894406 1.2976299 1.2976299 1.4146715 1.4146715 1.4797738 1.4797738 1.4967350 1.4967350 1.5660667 1.5660667 1.5819697 1.5819697 1.6992378 1.6992378 1.8621929 1.8621929 1.9080275 1.9080275 1.9388052 1.9388052 1.9714193 1.9714193 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2311.075 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.16850 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141171 -6.5141105 -6.5141105 -6.5120011 -6.5120011 -6.5116685 -6.5116685 -6.5045540 -6.5045540 -6.5045368 -6.5045368 -5.7619035 -5.7619035 -3.3040136 -3.3040136 -3.2771995 -3.2771995 -3.2564945 -3.2564945 -1.5144156 -1.5144156 -1.5092297 -1.5092297 -1.5080511 -1.5080511 -1.5059860 -1.5059860 -1.5030762 -1.5030762 -1.5025024 -1.5025024 -1.5022746 -1.5022746 -1.5020100 -1.5020100 -1.4987789 -1.4987789 -1.4969575 -1.4969575 -0.1861826 -0.1861826 -0.1261928 -0.1261928 0.3403986 0.3403986 0.3822880 0.3822880 0.4730860 0.4730860 0.4769767 0.4769767 0.5101404 0.5101404 0.5227976 0.5227976 0.5561749 0.5561749 0.6863700 0.6863700 0.7458397 0.7458397 0.7527614 0.7527614 0.8466463 0.8466463 1.1098087 1.1098087 1.2536204 1.2536204 1.2890659 1.2890659 1.2970335 1.2970335 1.4142800 1.4142800 1.4804038 1.4804038 1.4961166 1.4961166 1.5670231 1.5670231 1.5820636 1.5820636 1.6993583 1.6993583 1.8615756 1.8615756 1.9077168 1.9077168 1.9393077 1.9393077 1.9718506 1.9718506 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)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16905 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141173 -6.5141173 -6.5141107 -6.5141107 -6.5120011 -6.5120011 -6.5116685 -6.5116685 -6.5045539 -6.5045539 -6.5045368 -6.5045368 -5.7619033 -5.7619033 -3.3040155 -3.3040155 -3.2771993 -3.2771993 -3.2564944 -3.2564944 -1.5144064 -1.5144064 -1.5092339 -1.5092339 -1.5080384 -1.5080384 -1.5059896 -1.5059896 -1.5030765 -1.5030765 -1.5025020 -1.5025020 -1.5022773 -1.5022773 -1.5020101 -1.5020101 -1.4987783 -1.4987783 -1.4969574 -1.4969574 -0.1860100 -0.1860100 -0.1259957 -0.1259957 0.3405221 0.3405221 0.3821860 0.3821860 0.4730386 0.4730386 0.4770255 0.4770255 0.5101697 0.5101697 0.5226409 0.5226409 0.5561476 0.5561476 0.6863525 0.6863525 0.7453152 0.7453152 0.7523050 0.7523050 0.8467012 0.8467012 1.1096874 1.1096874 1.2535861 1.2535861 1.2886949 1.2886949 1.2964384 1.2964384 1.4138749 1.4138749 1.4810517 1.4810517 1.4954945 1.4954945 1.5679847 1.5679847 1.5821597 1.5821597 1.6994797 1.6994797 1.8609565 1.8609565 1.9073820 1.9073820 1.9398290 1.9398290 1.9722729 1.9722729 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.16960 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141176 -6.5141176 -6.5141108 -6.5141108 -6.5120010 -6.5120010 -6.5116685 -6.5116685 -6.5045539 -6.5045539 -6.5045368 -6.5045368 -5.7619032 -5.7619032 -3.3040173 -3.3040173 -3.2771992 -3.2771992 -3.2564942 -3.2564942 -1.5143972 -1.5143972 -1.5092381 -1.5092381 -1.5080258 -1.5080258 -1.5059931 -1.5059931 -1.5030768 -1.5030768 -1.5025017 -1.5025017 -1.5022800 -1.5022800 -1.5020102 -1.5020102 -1.4987777 -1.4987777 -1.4969573 -1.4969573 -0.1858369 -0.1858369 -0.1257979 -0.1257979 0.3406459 0.3406459 0.3820832 0.3820832 0.4729914 0.4729914 0.4770743 0.4770743 0.5101995 0.5101995 0.5224828 0.5224828 0.5561181 0.5561181 0.6863341 0.6863341 0.7447933 0.7447933 0.7518523 0.7518523 0.8467566 0.8467566 1.1095643 1.1095643 1.2535438 1.2535438 1.2883280 1.2883280 1.2958446 1.2958446 1.4134567 1.4134567 1.4817168 1.4817168 1.4948691 1.4948691 1.5689513 1.5689513 1.5822579 1.5822579 1.6996022 1.6996022 1.8603356 1.8603356 1.9070249 1.9070249 1.9403672 1.9403672 1.9726866 1.9726866 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2206.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.17015 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141178 -6.5141110 -6.5141110 -6.5120010 -6.5120010 -6.5116685 -6.5116685 -6.5045538 -6.5045538 -6.5045368 -6.5045368 -5.7619031 -5.7619031 -3.3040192 -3.3040192 -3.2771990 -3.2771990 -3.2564941 -3.2564941 -1.5143879 -1.5143879 -1.5092424 -1.5092424 -1.5080131 -1.5080131 -1.5059966 -1.5059966 -1.5030771 -1.5030771 -1.5025015 -1.5025015 -1.5022826 -1.5022826 -1.5020102 -1.5020102 -1.4987770 -1.4987770 -1.4969572 -1.4969572 -0.1856632 -0.1856632 -0.1255995 -0.1255995 0.3407698 0.3407698 0.3819795 0.3819795 0.4729444 0.4729444 0.4771231 0.4771231 0.5102298 0.5102298 0.5223235 0.5223235 0.5560865 0.5560865 0.6863150 0.6863150 0.7442740 0.7442740 0.7514032 0.7514032 0.8468123 0.8468123 1.1094392 1.1094392 1.2534934 1.2534934 1.2879657 1.2879657 1.2952520 1.2952520 1.4130259 1.4130259 1.4823985 1.4823985 1.4942406 1.4942406 1.5699226 1.5699226 1.5823583 1.5823583 1.6997257 1.6997257 1.8597130 1.8597130 1.9066471 1.9066471 1.9409207 1.9409207 1.9730917 1.9730917 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2426.629 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.50000 0.17070 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141181 -6.5141181 -6.5141112 -6.5141112 -6.5120009 -6.5120009 -6.5116685 -6.5116685 -6.5045537 -6.5045537 -6.5045368 -6.5045368 -5.7619030 -5.7619030 -3.3040210 -3.3040210 -3.2771988 -3.2771988 -3.2564939 -3.2564939 -1.5143787 -1.5143787 -1.5092466 -1.5092466 -1.5080005 -1.5080005 -1.5060002 -1.5060002 -1.5030774 -1.5030774 -1.5025014 -1.5025014 -1.5022852 -1.5022852 -1.5020101 -1.5020101 -1.4987764 -1.4987764 -1.4969571 -1.4969571 -0.1854890 -0.1854890 -0.1254005 -0.1254005 0.3408938 0.3408938 0.3818749 0.3818749 0.4728975 0.4728975 0.4771717 0.4771717 0.5102605 0.5102605 0.5221629 0.5221629 0.5560527 0.5560527 0.6862949 0.6862949 0.7437572 0.7437572 0.7509578 0.7509578 0.8468685 0.8468685 1.1093122 1.1093122 1.2534344 1.2534344 1.2876083 1.2876083 1.2946607 1.2946607 1.4125831 1.4125831 1.4830964 1.4830964 1.4936093 1.4936093 1.5708982 1.5708982 1.5824608 1.5824608 1.6998503 1.6998503 1.8590887 1.8590887 1.9062501 1.9062501 1.9414881 1.9414881 1.9734884 1.9734884 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17126 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141184 -6.5141184 -6.5141113 -6.5141113 -6.5120009 -6.5120009 -6.5116685 -6.5116685 -6.5045536 -6.5045536 -6.5045368 -6.5045368 -5.7619029 -5.7619029 -3.3040228 -3.3040228 -3.2771987 -3.2771987 -3.2564938 -3.2564938 -1.5143694 -1.5143694 -1.5092509 -1.5092509 -1.5079878 -1.5079878 -1.5060037 -1.5060037 -1.5030778 -1.5030778 -1.5025013 -1.5025013 -1.5022878 -1.5022878 -1.5020099 -1.5020099 -1.4987758 -1.4987758 -1.4969570 -1.4969570 -0.1853143 -0.1853143 -0.1252008 -0.1252008 0.3410180 0.3410180 0.3817695 0.3817695 0.4728507 0.4728507 0.4772203 0.4772203 0.5102917 0.5102917 0.5220010 0.5220010 0.5560168 0.5560168 0.6862741 0.6862741 0.7432431 0.7432431 0.7505161 0.7505161 0.8469250 0.8469250 1.1091833 1.1091833 1.2533665 1.2533665 1.2872562 1.2872562 1.2940707 1.2940707 1.4121285 1.4121285 1.4838097 1.4838097 1.4929754 1.4929754 1.5718779 1.5718779 1.5825655 1.5825655 1.6999759 1.6999759 1.8584628 1.8584628 1.9058354 1.9058354 1.9420678 1.9420678 1.9738768 1.9738768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.150 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= 0.50000 0.50000 0.17181 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141186 -6.5141186 -6.5141115 -6.5141115 -6.5120009 -6.5120009 -6.5116685 -6.5116685 -6.5045535 -6.5045535 -6.5045369 -6.5045369 -5.7619028 -5.7619028 -3.3040247 -3.3040247 -3.2771985 -3.2771985 -3.2564936 -3.2564936 -1.5143602 -1.5143602 -1.5092551 -1.5092551 -1.5079751 -1.5079751 -1.5060072 -1.5060072 -1.5030781 -1.5030781 -1.5025014 -1.5025014 -1.5022904 -1.5022904 -1.5020097 -1.5020097 -1.4987751 -1.4987751 -1.4969568 -1.4969568 -0.1851391 -0.1851391 -0.1250006 -0.1250006 0.3411423 0.3411423 0.3816633 0.3816633 0.4728041 0.4728041 0.4772687 0.4772687 0.5103233 0.5103233 0.5218379 0.5218379 0.5559787 0.5559787 0.6862523 0.6862523 0.7427317 0.7427317 0.7500782 0.7500782 0.8469820 0.8469820 1.1090524 1.1090524 1.2532895 1.2532895 1.2869100 1.2869100 1.2934821 1.2934821 1.4116629 1.4116629 1.4845380 1.4845380 1.4923391 1.4923391 1.5728615 1.5728615 1.5826723 1.5826723 1.7001026 1.7001026 1.8578353 1.8578353 1.9054043 1.9054043 1.9426587 1.9426587 1.9742571 1.9742571 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)) : 0.150 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= 0.50000 0.50000 0.17236 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141189 -6.5141189 -6.5141117 -6.5141117 -6.5120008 -6.5120008 -6.5116685 -6.5116685 -6.5045534 -6.5045534 -6.5045369 -6.5045369 -5.7619027 -5.7619027 -3.3040266 -3.3040266 -3.2771983 -3.2771983 -3.2564935 -3.2564935 -1.5143509 -1.5143509 -1.5092594 -1.5092594 -1.5079624 -1.5079624 -1.5060107 -1.5060107 -1.5030785 -1.5030785 -1.5025015 -1.5025015 -1.5022930 -1.5022930 -1.5020093 -1.5020093 -1.4987745 -1.4987745 -1.4969567 -1.4969567 -0.1849633 -0.1849633 -0.1247997 -0.1247997 0.3412668 0.3412668 0.3815561 0.3815561 0.4727576 0.4727576 0.4773171 0.4773171 0.5103554 0.5103554 0.5216734 0.5216734 0.5559384 0.5559384 0.6862296 0.6862296 0.7422230 0.7422230 0.7496439 0.7496439 0.8470394 0.8470394 1.1089196 1.1089196 1.2532030 1.2532030 1.2865700 1.2865700 1.2928948 1.2928948 1.4111864 1.4111864 1.4852806 1.4852806 1.4917005 1.4917005 1.5738488 1.5738488 1.5827812 1.5827812 1.7002304 1.7002304 1.8572063 1.8572063 1.9049581 1.9049581 1.9432594 1.9432594 1.9746296 1.9746296 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17291 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141191 -6.5141191 -6.5141119 -6.5141119 -6.5120008 -6.5120008 -6.5116684 -6.5116684 -6.5045534 -6.5045534 -6.5045369 -6.5045369 -5.7619026 -5.7619026 -3.3040284 -3.3040284 -3.2771981 -3.2771981 -3.2564933 -3.2564933 -1.5143416 -1.5143416 -1.5092637 -1.5092637 -1.5079497 -1.5079497 -1.5060142 -1.5060142 -1.5030789 -1.5030789 -1.5025016 -1.5025016 -1.5022956 -1.5022956 -1.5020089 -1.5020089 -1.4987739 -1.4987739 -1.4969566 -1.4969566 -0.1847871 -0.1847871 -0.1245982 -0.1245982 0.3413914 0.3413914 0.3814481 0.3814481 0.4727113 0.4727113 0.4773654 0.4773654 0.5103880 0.5103880 0.5215077 0.5215077 0.5558959 0.5558959 0.6862060 0.6862060 0.7417171 0.7417171 0.7492135 0.7492135 0.8470972 0.8470972 1.1087848 1.1087848 1.2531068 1.2531068 1.2862366 1.2862366 1.2923090 1.2923090 1.4106997 1.4106997 1.4860371 1.4860371 1.4910598 1.4910598 1.5748395 1.5748395 1.5828923 1.5828923 1.7003593 1.7003593 1.8565758 1.8565758 1.9044978 1.9044978 1.9438689 1.9438689 1.9749943 1.9749943 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)) : 0.150 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= 0.50000 0.50000 0.17346 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141194 -6.5141120 -6.5141120 -6.5120007 -6.5120007 -6.5116684 -6.5116684 -6.5045533 -6.5045533 -6.5045369 -6.5045369 -5.7619025 -5.7619025 -3.3040303 -3.3040303 -3.2771980 -3.2771980 -3.2564932 -3.2564932 -1.5143323 -1.5143323 -1.5092679 -1.5092679 -1.5079370 -1.5079370 -1.5060176 -1.5060176 -1.5030793 -1.5030793 -1.5025019 -1.5025019 -1.5022981 -1.5022981 -1.5020083 -1.5020083 -1.4987733 -1.4987733 -1.4969565 -1.4969565 -0.1846103 -0.1846103 -0.1243961 -0.1243961 0.3415161 0.3415161 0.3813393 0.3813393 0.4726650 0.4726650 0.4774136 0.4774136 0.5104210 0.5104210 0.5213407 0.5213407 0.5558513 0.5558513 0.6861814 0.6861814 0.7412139 0.7412139 0.7487868 0.7487868 0.8471554 0.8471554 1.1086481 1.1086481 1.2530005 1.2530005 1.2859103 1.2859103 1.2917246 1.2917246 1.4102032 1.4102032 1.4868068 1.4868068 1.4904173 1.4904173 1.5758334 1.5758334 1.5830054 1.5830054 1.7004893 1.7004893 1.8559439 1.8559439 1.9040245 1.9040245 1.9444862 1.9444862 1.9753514 1.9753514 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)) : 0.150 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= 0.50000 0.50000 0.17401 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141196 -6.5141196 -6.5141122 -6.5141122 -6.5120007 -6.5120007 -6.5116684 -6.5116684 -6.5045532 -6.5045532 -6.5045369 -6.5045369 -5.7619024 -5.7619024 -3.3040321 -3.3040321 -3.2771978 -3.2771978 -3.2564930 -3.2564930 -1.5143229 -1.5143229 -1.5092722 -1.5092722 -1.5079242 -1.5079242 -1.5060211 -1.5060211 -1.5030798 -1.5030798 -1.5025022 -1.5025022 -1.5023007 -1.5023007 -1.5020077 -1.5020077 -1.4987726 -1.4987726 -1.4969563 -1.4969563 -0.1844330 -0.1844330 -0.1241934 -0.1241934 0.3416410 0.3416410 0.3812295 0.3812295 0.4726189 0.4726189 0.4774616 0.4774616 0.5104544 0.5104544 0.5211724 0.5211724 0.5558044 0.5558044 0.6861559 0.6861559 0.7407136 0.7407136 0.7483639 0.7483639 0.8472140 0.8472140 1.1085093 1.1085093 1.2528838 1.2528838 1.2855913 1.2855913 1.2911416 1.2911416 1.4096972 1.4096972 1.4875895 1.4875895 1.4897731 1.4897731 1.5768304 1.5768304 1.5831206 1.5831206 1.7006205 1.7006205 1.8553106 1.8553106 1.9035391 1.9035391 1.9451103 1.9451103 1.9757013 1.9757013 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17456 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141199 -6.5141199 -6.5141124 -6.5141124 -6.5120006 -6.5120006 -6.5116684 -6.5116684 -6.5045531 -6.5045531 -6.5045369 -6.5045369 -5.7619023 -5.7619023 -3.3040340 -3.3040340 -3.2771976 -3.2771976 -3.2564929 -3.2564929 -1.5143136 -1.5143136 -1.5092765 -1.5092765 -1.5079115 -1.5079115 -1.5060246 -1.5060246 -1.5030802 -1.5030802 -1.5025027 -1.5025027 -1.5023032 -1.5023032 -1.5020070 -1.5020070 -1.4987720 -1.4987720 -1.4969562 -1.4969562 -0.1842552 -0.1842552 -0.1239901 -0.1239901 0.3417660 0.3417660 0.3811189 0.3811189 0.4725729 0.4725729 0.4775096 0.4775096 0.5104883 0.5104883 0.5210029 0.5210029 0.5557554 0.5557554 0.6861293 0.6861293 0.7402162 0.7402162 0.7479448 0.7479448 0.8472730 0.8472730 1.1083686 1.1083686 1.2527565 1.2527565 1.2852801 1.2852801 1.2905601 1.2905601 1.4091821 1.4091821 1.4883844 1.4883844 1.4891272 1.4891272 1.5778303 1.5778303 1.5832380 1.5832380 1.7007528 1.7007528 1.8546760 1.8546760 1.9030425 1.9030425 1.9457405 1.9457405 1.9760439 1.9760439 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)) : 0.150 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= 0.50000 0.50000 0.17511 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141201 -6.5141201 -6.5141126 -6.5141126 -6.5120006 -6.5120006 -6.5116684 -6.5116684 -6.5045530 -6.5045530 -6.5045369 -6.5045369 -5.7619022 -5.7619022 -3.3040359 -3.3040359 -3.2771974 -3.2771974 -3.2564927 -3.2564927 -1.5143043 -1.5143043 -1.5092808 -1.5092808 -1.5078988 -1.5078988 -1.5060280 -1.5060280 -1.5030807 -1.5030807 -1.5025032 -1.5025032 -1.5023057 -1.5023057 -1.5020062 -1.5020062 -1.4987713 -1.4987713 -1.4969561 -1.4969561 -0.1840768 -0.1840768 -0.1237861 -0.1237861 0.3418911 0.3418911 0.3810074 0.3810074 0.4725270 0.4725270 0.4775574 0.4775574 0.5105227 0.5105227 0.5208320 0.5208320 0.5557041 0.5557041 0.6861018 0.6861018 0.7397217 0.7397217 0.7475295 0.7475295 0.8473323 0.8473323 1.1082259 1.1082259 1.2526183 1.2526183 1.2849770 1.2849770 1.2899800 1.2899800 1.4086583 1.4086583 1.4884799 1.4884799 1.4891913 1.4891913 1.5788329 1.5788329 1.5833574 1.5833574 1.7008863 1.7008863 1.8540401 1.8540401 1.9025354 1.9025354 1.9463758 1.9463758 1.9763795 1.9763795 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)) : 0.150 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= 0.50000 0.50000 0.17566 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141204 -6.5141204 -6.5141127 -6.5141127 -6.5120005 -6.5120005 -6.5116684 -6.5116684 -6.5045529 -6.5045529 -6.5045369 -6.5045369 -5.7619021 -5.7619021 -3.3040378 -3.3040378 -3.2771973 -3.2771973 -3.2564925 -3.2564925 -1.5142949 -1.5142949 -1.5092851 -1.5092851 -1.5078860 -1.5078860 -1.5060314 -1.5060314 -1.5030812 -1.5030812 -1.5025038 -1.5025038 -1.5023081 -1.5023081 -1.5020053 -1.5020053 -1.4987707 -1.4987707 -1.4969560 -1.4969560 -0.1838980 -0.1838980 -0.1235816 -0.1235816 0.3420163 0.3420163 0.3808950 0.3808950 0.4724812 0.4724812 0.4776051 0.4776051 0.5105576 0.5105576 0.5206598 0.5206598 0.5556507 0.5556507 0.6860732 0.6860732 0.7392301 0.7392301 0.7471181 0.7471181 0.8473920 0.8473920 1.1080812 1.1080812 1.2524689 1.2524689 1.2846825 1.2846825 1.2894015 1.2894015 1.4081263 1.4081263 1.4878313 1.4878313 1.4900095 1.4900095 1.5798381 1.5798381 1.5834789 1.5834789 1.7010210 1.7010210 1.8534029 1.8534029 1.9020187 1.9020187 1.9470157 1.9470157 1.9767083 1.9767083 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)) : 0.150 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= 0.50000 0.50000 0.17621 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141206 -6.5141206 -6.5141129 -6.5141129 -6.5120005 -6.5120005 -6.5116684 -6.5116684 -6.5045528 -6.5045528 -6.5045369 -6.5045369 -5.7619020 -5.7619020 -3.3040396 -3.3040396 -3.2771971 -3.2771971 -3.2564924 -3.2564924 -1.5142855 -1.5142855 -1.5092894 -1.5092894 -1.5078732 -1.5078732 -1.5060349 -1.5060349 -1.5030817 -1.5030817 -1.5025044 -1.5025044 -1.5023106 -1.5023106 -1.5020043 -1.5020043 -1.4987701 -1.4987701 -1.4969558 -1.4969558 -0.1837186 -0.1837186 -0.1233764 -0.1233764 0.3421416 0.3421416 0.3807817 0.3807817 0.4724356 0.4724356 0.4776527 0.4776527 0.5105929 0.5105929 0.5204864 0.5204864 0.5555950 0.5555950 0.6860436 0.6860436 0.7387416 0.7387416 0.7467105 0.7467105 0.8474522 0.8474522 1.1079344 1.1079344 1.2523082 1.2523082 1.2843967 1.2843967 1.2888244 1.2888244 1.4075862 1.4075862 1.4871815 1.4871815 1.4908387 1.4908387 1.5808456 1.5808456 1.5836024 1.5836024 1.7011569 1.7011569 1.8527646 1.8527646 1.9014929 1.9014929 1.9476594 1.9476594 1.9770305 1.9770305 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)) : 0.150 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= 0.50000 0.50000 0.17676 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141209 -6.5141209 -6.5141131 -6.5141131 -6.5120005 -6.5120005 -6.5116684 -6.5116684 -6.5045528 -6.5045528 -6.5045369 -6.5045369 -5.7619019 -5.7619019 -3.3040415 -3.3040415 -3.2771969 -3.2771969 -3.2564922 -3.2564922 -1.5142762 -1.5142762 -1.5092937 -1.5092937 -1.5078605 -1.5078605 -1.5060383 -1.5060383 -1.5030822 -1.5030822 -1.5025052 -1.5025052 -1.5023130 -1.5023130 -1.5020032 -1.5020032 -1.4987694 -1.4987694 -1.4969557 -1.4969557 -0.1835387 -0.1835387 -0.1231706 -0.1231706 0.3422671 0.3422671 0.3806675 0.3806675 0.4723900 0.4723900 0.4777002 0.4777002 0.5106286 0.5106286 0.5203116 0.5203116 0.5555371 0.5555371 0.6860129 0.6860129 0.7382560 0.7382560 0.7463068 0.7463068 0.8475126 0.8475126 1.1077857 1.1077857 1.2521358 1.2521358 1.2841201 1.2841201 1.2882490 1.2882490 1.4070386 1.4070386 1.4865306 1.4865306 1.4916785 1.4916785 1.5818554 1.5818554 1.5837281 1.5837281 1.7012940 1.7012940 1.8521251 1.8521251 1.9009587 1.9009587 1.9483064 1.9483064 1.9773463 1.9773463 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)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17731 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141212 -6.5141133 -6.5141133 -6.5120004 -6.5120004 -6.5116684 -6.5116684 -6.5045527 -6.5045527 -6.5045369 -6.5045369 -5.7619018 -5.7619018 -3.3040434 -3.3040434 -3.2771967 -3.2771967 -3.2564921 -3.2564921 -1.5142668 -1.5142668 -1.5092980 -1.5092980 -1.5078477 -1.5078477 -1.5060417 -1.5060417 -1.5030828 -1.5030828 -1.5025060 -1.5025060 -1.5023155 -1.5023155 -1.5020020 -1.5020020 -1.4987688 -1.4987688 -1.4969556 -1.4969556 -0.1833583 -0.1833583 -0.1229642 -0.1229642 0.3423926 0.3423926 0.3805525 0.3805525 0.4723445 0.4723445 0.4777475 0.4777475 0.5106648 0.5106648 0.5201356 0.5201356 0.5554770 0.5554770 0.6859811 0.6859811 0.7377736 0.7377736 0.7459069 0.7459069 0.8475735 0.8475735 1.1076349 1.1076349 1.2519515 1.2519515 1.2838528 1.2838528 1.2876750 1.2876750 1.4064836 1.4064836 1.4858786 1.4858786 1.4925285 1.4925285 1.5828673 1.5828673 1.5838558 1.5838558 1.7014324 1.7014324 1.8514845 1.8514845 1.9004166 1.9004166 1.9489562 1.9489562 1.9776558 1.9776558 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17786 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141214 -6.5141214 -6.5141135 -6.5141135 -6.5120004 -6.5120004 -6.5116684 -6.5116684 -6.5045526 -6.5045526 -6.5045369 -6.5045369 -5.7619017 -5.7619017 -3.3040453 -3.3040453 -3.2771966 -3.2771966 -3.2564919 -3.2564919 -1.5142574 -1.5142574 -1.5093023 -1.5093023 -1.5078349 -1.5078349 -1.5060451 -1.5060451 -1.5030833 -1.5030833 -1.5025069 -1.5025069 -1.5023179 -1.5023179 -1.5020007 -1.5020007 -1.4987681 -1.4987681 -1.4969554 -1.4969554 -0.1831773 -0.1831773 -0.1227572 -0.1227572 0.3425182 0.3425182 0.3804365 0.3804365 0.4722992 0.4722992 0.4777946 0.4777946 0.5107015 0.5107015 0.5199582 0.5199582 0.5554146 0.5554146 0.6859481 0.6859481 0.7372943 0.7372943 0.7455110 0.7455110 0.8476347 0.8476347 1.1074820 1.1074820 1.2517553 1.2517553 1.2835953 1.2835953 1.2871027 1.2871027 1.4059217 1.4059217 1.4852258 1.4852258 1.4933882 1.4933882 1.5838811 1.5838811 1.5839855 1.5839855 1.7015721 1.7015721 1.8508429 1.8508429 1.8998672 1.8998672 1.9496082 1.9496082 1.9779592 1.9779592 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)) : 0.150 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= 0.50000 0.50000 0.17841 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141217 -6.5141217 -6.5141136 -6.5141136 -6.5120003 -6.5120003 -6.5116684 -6.5116684 -6.5045525 -6.5045525 -6.5045370 -6.5045370 -5.7619016 -5.7619016 -3.3040472 -3.3040472 -3.2771964 -3.2771964 -3.2564918 -3.2564918 -1.5142480 -1.5142480 -1.5093066 -1.5093066 -1.5078221 -1.5078221 -1.5060484 -1.5060484 -1.5030839 -1.5030839 -1.5025079 -1.5025079 -1.5023202 -1.5023202 -1.5019994 -1.5019994 -1.4987675 -1.4987675 -1.4969553 -1.4969553 -0.1829959 -0.1829959 -0.1225495 -0.1225495 0.3426440 0.3426440 0.3803196 0.3803196 0.4722539 0.4722539 0.4778416 0.4778416 0.5107387 0.5107387 0.5197796 0.5197796 0.5553500 0.5553500 0.6859140 0.6859140 0.7368181 0.7368181 0.7451189 0.7451189 0.8476963 0.8476963 1.1073271 1.1073271 1.2515468 1.2515468 1.2833476 1.2833476 1.2865320 1.2865320 1.4053531 1.4053531 1.4845722 1.4845722 1.4942573 1.4942573 1.5841174 1.5841174 1.5848968 1.5848968 1.7017131 1.7017131 1.8502002 1.8502002 1.8993108 1.8993108 1.9502621 1.9502621 1.9782568 1.9782568 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)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17896 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141219 -6.5141138 -6.5141138 -6.5120003 -6.5120003 -6.5116684 -6.5116684 -6.5045524 -6.5045524 -6.5045370 -6.5045370 -5.7619015 -5.7619015 -3.3040491 -3.3040491 -3.2771962 -3.2771962 -3.2564916 -3.2564916 -1.5142386 -1.5142386 -1.5093109 -1.5093109 -1.5078093 -1.5078093 -1.5060518 -1.5060518 -1.5030845 -1.5030845 -1.5025089 -1.5025089 -1.5023226 -1.5023226 -1.5019980 -1.5019980 -1.4987668 -1.4987668 -1.4969552 -1.4969552 -0.1828139 -0.1828139 -0.1223413 -0.1223413 0.3427698 0.3427698 0.3802018 0.3802018 0.4722087 0.4722087 0.4778884 0.4778884 0.5107763 0.5107763 0.5195997 0.5195997 0.5552832 0.5552832 0.6858788 0.6858788 0.7363452 0.7363452 0.7447308 0.7447308 0.8477582 0.8477582 1.1071702 1.1071702 1.2513261 1.2513261 1.2831100 1.2831100 1.2859629 1.2859629 1.4047780 1.4047780 1.4839179 1.4839179 1.4951354 1.4951354 1.5842513 1.5842513 1.5859141 1.5859141 1.7018554 1.7018554 1.8495566 1.8495566 1.8987480 1.8987480 1.9509173 1.9509173 1.9785486 1.9785486 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)) : 0.150 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= 0.50000 0.50000 0.17952 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141222 -6.5141222 -6.5141140 -6.5141140 -6.5120002 -6.5120002 -6.5116684 -6.5116684 -6.5045523 -6.5045523 -6.5045370 -6.5045370 -5.7619013 -5.7619013 -3.3040510 -3.3040510 -3.2771960 -3.2771960 -3.2564915 -3.2564915 -1.5142291 -1.5142291 -1.5093152 -1.5093152 -1.5077965 -1.5077965 -1.5060552 -1.5060552 -1.5030851 -1.5030851 -1.5025100 -1.5025100 -1.5023250 -1.5023250 -1.5019964 -1.5019964 -1.4987662 -1.4987662 -1.4969550 -1.4969550 -0.1826315 -0.1826315 -0.1221324 -0.1221324 0.3428957 0.3428957 0.3800831 0.3800831 0.4721636 0.4721636 0.4779351 0.4779351 0.5108144 0.5108144 0.5194184 0.5194184 0.5552142 0.5552142 0.6858423 0.6858423 0.7358755 0.7358755 0.7443466 0.7443466 0.8478205 0.8478205 1.1070111 1.1070111 1.2510930 1.2510930 1.2828827 1.2828827 1.2853954 1.2853954 1.4041969 1.4041969 1.4832630 1.4832630 1.4960222 1.4960222 1.5843872 1.5843872 1.5869331 1.5869331 1.7019991 1.7019991 1.8489121 1.8489121 1.8981791 1.8981791 1.9515735 1.9515735 1.9788349 1.9788349 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= 0.50000 0.50000 0.18007 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141224 -6.5141224 -6.5141142 -6.5141142 -6.5120002 -6.5120002 -6.5116684 -6.5116684 -6.5045522 -6.5045522 -6.5045370 -6.5045370 -5.7619012 -5.7619012 -3.3040529 -3.3040529 -3.2771959 -3.2771959 -3.2564913 -3.2564913 -1.5142197 -1.5142197 -1.5093196 -1.5093196 -1.5077837 -1.5077837 -1.5060585 -1.5060585 -1.5030858 -1.5030858 -1.5025113 -1.5025113 -1.5023273 -1.5023273 -1.5019948 -1.5019948 -1.4987655 -1.4987655 -1.4969549 -1.4969549 -0.1824485 -0.1824485 -0.1219230 -0.1219230 0.3430217 0.3430217 0.3799635 0.3799635 0.4721186 0.4721186 0.4779816 0.4779816 0.5108529 0.5108529 0.5192359 0.5192359 0.5551428 0.5551428 0.6858046 0.6858046 0.7354091 0.7354091 0.7439664 0.7439664 0.8478831 0.8478831 1.1068500 1.1068500 1.2508473 1.2508473 1.2826658 1.2826658 1.2848296 1.2848296 1.4036099 1.4036099 1.4826075 1.4826075 1.4969174 1.4969174 1.5845253 1.5845253 1.5879534 1.5879534 1.7021441 1.7021441 1.8482666 1.8482666 1.8976045 1.8976045 1.9522304 1.9522304 1.9791158 1.9791158 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)) : 0.150 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= 0.50000 0.50000 0.18062 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141227 -6.5141227 -6.5141143 -6.5141143 -6.5120001 -6.5120001 -6.5116684 -6.5116684 -6.5045522 -6.5045522 -6.5045370 -6.5045370 -5.7619011 -5.7619011 -3.3040548 -3.3040548 -3.2771957 -3.2771957 -3.2564912 -3.2564912 -1.5142102 -1.5142102 -1.5093239 -1.5093239 -1.5077709 -1.5077709 -1.5060618 -1.5060618 -1.5030865 -1.5030865 -1.5025125 -1.5025125 -1.5023296 -1.5023296 -1.5019931 -1.5019931 -1.4987649 -1.4987649 -1.4969547 -1.4969547 -0.1822650 -0.1822650 -0.1217129 -0.1217129 0.3431478 0.3431478 0.3798430 0.3798430 0.4720736 0.4720736 0.4780279 0.4780279 0.5108919 0.5108919 0.5190521 0.5190521 0.5550693 0.5550693 0.6857657 0.6857657 0.7349460 0.7349460 0.7435901 0.7435901 0.8479461 0.8479461 1.1066868 1.1066868 1.2505892 1.2505892 1.2824595 1.2824595 1.2842654 1.2842654 1.4030172 1.4030172 1.4819515 1.4819515 1.4978206 1.4978206 1.5846654 1.5846654 1.5889751 1.5889751 1.7022905 1.7022905 1.8476204 1.8476204 1.8970245 1.8970245 1.9528876 1.9528876 1.9793914 1.9793914 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)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18117 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141230 -6.5141230 -6.5141145 -6.5141145 -6.5120001 -6.5120001 -6.5116684 -6.5116684 -6.5045521 -6.5045521 -6.5045370 -6.5045370 -5.7619010 -5.7619010 -3.3040567 -3.3040567 -3.2771955 -3.2771955 -3.2564910 -3.2564910 -1.5142008 -1.5142008 -1.5093282 -1.5093282 -1.5077581 -1.5077581 -1.5060651 -1.5060651 -1.5030871 -1.5030871 -1.5025139 -1.5025139 -1.5023319 -1.5023319 -1.5019914 -1.5019914 -1.4987642 -1.4987642 -1.4969546 -1.4969546 -0.1820809 -0.1820809 -0.1215022 -0.1215022 0.3432739 0.3432739 0.3797215 0.3797215 0.4720287 0.4720287 0.4780740 0.4780740 0.5109314 0.5109314 0.5188670 0.5188670 0.5549935 0.5549935 0.6857255 0.6857255 0.7344862 0.7344862 0.7432178 0.7432178 0.8480094 0.8480094 1.1065215 1.1065215 1.2503184 1.2503184 1.2822638 1.2822638 1.2837030 1.2837030 1.4024192 1.4024192 1.4812952 1.4812952 1.4987315 1.4987315 1.5848075 1.5848075 1.5899980 1.5899980 1.7024384 1.7024384 1.8469733 1.8469733 1.8964394 1.8964394 1.9535448 1.9535448 1.9796621 1.9796621 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)) : 0.150 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= 0.50000 0.50000 0.18172 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141232 -6.5141232 -6.5141147 -6.5141147 -6.5120000 -6.5120000 -6.5116684 -6.5116684 -6.5045520 -6.5045520 -6.5045370 -6.5045370 -5.7619009 -5.7619009 -3.3040586 -3.3040586 -3.2771953 -3.2771953 -3.2564908 -3.2564908 -1.5141913 -1.5141913 -1.5093326 -1.5093326 -1.5077453 -1.5077453 -1.5060684 -1.5060684 -1.5030879 -1.5030879 -1.5025153 -1.5025153 -1.5023341 -1.5023341 -1.5019895 -1.5019895 -1.4987636 -1.4987636 -1.4969545 -1.4969545 -0.1818964 -0.1818964 -0.1212909 -0.1212909 0.3434001 0.3434001 0.3795991 0.3795991 0.4719839 0.4719839 0.4781199 0.4781199 0.5109713 0.5109713 0.5186805 0.5186805 0.5549155 0.5549155 0.6856840 0.6856840 0.7340299 0.7340299 0.7428495 0.7428495 0.8480731 0.8480731 1.1063540 1.1063540 1.2500351 1.2500351 1.2820788 1.2820788 1.2831422 1.2831422 1.4018161 1.4018161 1.4806385 1.4806385 1.4996498 1.4996498 1.5849517 1.5849517 1.5910221 1.5910221 1.7025877 1.7025877 1.8463255 1.8463255 1.8958496 1.8958496 1.9542019 1.9542019 1.9799279 1.9799279 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18227 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141235 -6.5141235 -6.5141149 -6.5141149 -6.5120000 -6.5120000 -6.5116683 -6.5116683 -6.5045519 -6.5045519 -6.5045370 -6.5045370 -5.7619008 -5.7619008 -3.3040605 -3.3040605 -3.2771952 -3.2771952 -3.2564907 -3.2564907 -1.5141819 -1.5141819 -1.5093369 -1.5093369 -1.5077325 -1.5077325 -1.5060716 -1.5060716 -1.5030886 -1.5030886 -1.5025168 -1.5025168 -1.5023364 -1.5023364 -1.5019875 -1.5019875 -1.4987629 -1.4987629 -1.4969543 -1.4969543 -0.1817114 -0.1817114 -0.1210790 -0.1210790 0.3435264 0.3435264 0.3794758 0.3794758 0.4719392 0.4719392 0.4781657 0.4781657 0.5110117 0.5110117 0.5184928 0.5184928 0.5548352 0.5548352 0.6856411 0.6856411 0.7335770 0.7335770 0.7424851 0.7424851 0.8481371 0.8481371 1.1061845 1.1061845 1.2497393 1.2497393 1.2819045 1.2819045 1.2825832 1.2825832 1.4012080 1.4012080 1.4799815 1.4799815 1.5005753 1.5005753 1.5850980 1.5850980 1.5920471 1.5920471 1.7027385 1.7027385 1.8456769 1.8456769 1.8952552 1.8952552 1.9548584 1.9548584 1.9801889 1.9801889 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18282 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141219 -6.5141129 -6.5141129 -6.5119982 -6.5119982 -6.5116670 -6.5116670 -6.5045494 -6.5045494 -6.5045362 -6.5045362 -5.7619006 -5.7619006 -3.3040623 -3.3040623 -3.2771949 -3.2771949 -3.2564903 -3.2564903 -1.5141677 -1.5141677 -1.5093132 -1.5093132 -1.5077190 -1.5077190 -1.5060489 -1.5060489 -1.5030879 -1.5030879 -1.5025064 -1.5025064 -1.5023025 -1.5023025 -1.5019469 -1.5019469 -1.4987610 -1.4987610 -1.4969118 -1.4969118 -0.1815257 -0.1815257 -0.1208664 -0.1208664 0.3436537 0.3436537 0.3793517 0.3793517 0.4718969 0.4718969 0.4782119 0.4782119 0.5110559 0.5110559 0.5183044 0.5183044 0.5547576 0.5547576 0.6855978 0.6855978 0.7331287 0.7331287 0.7421281 0.7421281 0.8482026 0.8482026 1.1060131 1.1060131 1.2494333 1.2494333 1.2817446 1.2817446 1.2820278 1.2820278 1.4005956 1.4005956 1.4793457 1.4793457 1.5015132 1.5015132 1.5852486 1.5852486 1.5930792 1.5930792 1.7029002 1.7029002 1.8450604 1.8450604 1.8947698 1.8947698 1.9555560 1.9555560 1.9805236 1.9805236 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)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18337 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141221 -6.5141221 -6.5141131 -6.5141131 -6.5119982 -6.5119982 -6.5116670 -6.5116670 -6.5045493 -6.5045493 -6.5045362 -6.5045362 -5.7619005 -5.7619005 -3.3040642 -3.3040642 -3.2771948 -3.2771948 -3.2564901 -3.2564901 -1.5141582 -1.5141582 -1.5093175 -1.5093175 -1.5077061 -1.5077061 -1.5060522 -1.5060522 -1.5030886 -1.5030886 -1.5025078 -1.5025078 -1.5023048 -1.5023048 -1.5019452 -1.5019452 -1.4987604 -1.4987604 -1.4969118 -1.4969118 -0.1813396 -0.1813396 -0.1206532 -0.1206532 0.3437801 0.3437801 0.3792265 0.3792265 0.4718523 0.4718523 0.4782572 0.4782572 0.5110972 0.5110972 0.5181141 0.5181141 0.5546728 0.5546728 0.6855522 0.6855522 0.7326829 0.7326829 0.7417717 0.7417717 0.8482673 0.8482673 1.1058393 1.1058393 1.2491127 1.2491127 1.2814723 1.2814723 1.2815917 1.2815917 1.3999783 1.3999783 1.4786883 1.4786883 1.5024521 1.5024521 1.5853990 1.5853990 1.5941060 1.5941060 1.7030540 1.7030540 1.8444106 1.8444106 1.8941676 1.8941676 1.9562106 1.9562106 1.9807761 1.9807761 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)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18392 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141224 -6.5141224 -6.5141133 -6.5141133 -6.5119981 -6.5119981 -6.5116670 -6.5116670 -6.5045492 -6.5045492 -6.5045362 -6.5045362 -5.7619004 -5.7619004 -3.3040661 -3.3040661 -3.2771946 -3.2771946 -3.2564900 -3.2564900 -1.5141487 -1.5141487 -1.5093219 -1.5093219 -1.5076933 -1.5076933 -1.5060555 -1.5060555 -1.5030894 -1.5030894 -1.5025092 -1.5025092 -1.5023071 -1.5023071 -1.5019433 -1.5019433 -1.4987597 -1.4987597 -1.4969118 -1.4969118 -0.1811530 -0.1811530 -0.1204395 -0.1204395 0.3439065 0.3439065 0.3791004 0.3791004 0.4718077 0.4718077 0.4783022 0.4783022 0.5111390 0.5111390 0.5179225 0.5179225 0.5545857 0.5545857 0.6855053 0.6855053 0.7322406 0.7322406 0.7414194 0.7414194 0.8483323 0.8483323 1.1056634 1.1056634 1.2487798 1.2487798 1.2809185 1.2809185 1.2814494 1.2814494 1.3993567 1.3993567 1.4780308 1.4780308 1.5033974 1.5033974 1.5855515 1.5855515 1.5951334 1.5951334 1.7032094 1.7032094 1.8437602 1.8437602 1.8935615 1.8935615 1.9568640 1.9568640 1.9810244 1.9810244 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18447 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141226 -6.5141226 -6.5141135 -6.5141135 -6.5119981 -6.5119981 -6.5116670 -6.5116670 -6.5045491 -6.5045491 -6.5045362 -6.5045362 -5.7619003 -5.7619003 -3.3040680 -3.3040680 -3.2771944 -3.2771944 -3.2564898 -3.2564898 -1.5141392 -1.5141392 -1.5093263 -1.5093263 -1.5076805 -1.5076805 -1.5060587 -1.5060587 -1.5030901 -1.5030901 -1.5025108 -1.5025108 -1.5023094 -1.5023094 -1.5019414 -1.5019414 -1.4987590 -1.4987590 -1.4969117 -1.4969117 -0.1809660 -0.1809660 -0.1202251 -0.1202251 0.3440330 0.3440330 0.3789733 0.3789733 0.4717632 0.4717632 0.4783470 0.4783470 0.5111812 0.5111812 0.5177297 0.5177297 0.5544965 0.5544965 0.6854569 0.6854569 0.7318020 0.7318020 0.7410712 0.7410712 0.8483977 0.8483977 1.1054853 1.1054853 1.2484347 1.2484347 1.2803665 1.2803665 1.2813176 1.2813176 1.3987309 1.3987309 1.4773732 1.4773732 1.5043487 1.5043487 1.5857062 1.5857062 1.5961614 1.5961614 1.7033664 1.7033664 1.8431092 1.8431092 1.8929517 1.8929517 1.9575162 1.9575162 1.9812685 1.9812685 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)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18502 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141229 -6.5141136 -6.5141136 -6.5119980 -6.5119980 -6.5116670 -6.5116670 -6.5045490 -6.5045490 -6.5045362 -6.5045362 -5.7619002 -5.7619002 -3.3040699 -3.3040699 -3.2771942 -3.2771942 -3.2564897 -3.2564897 -1.5141297 -1.5141297 -1.5093308 -1.5093308 -1.5076677 -1.5076677 -1.5060620 -1.5060620 -1.5030909 -1.5030909 -1.5025124 -1.5025124 -1.5023116 -1.5023116 -1.5019394 -1.5019394 -1.4987584 -1.4987584 -1.4969117 -1.4969117 -0.1807784 -0.1807784 -0.1200102 -0.1200102 0.3441595 0.3441595 0.3788453 0.3788453 0.4717187 0.4717187 0.4783916 0.4783916 0.5112239 0.5112239 0.5175356 0.5175356 0.5544050 0.5544050 0.6854070 0.6854070 0.7313670 0.7313670 0.7407270 0.7407270 0.8484633 0.8484633 1.1053050 1.1053050 1.2480777 1.2480777 1.2798164 1.2798164 1.2811963 1.2811963 1.3981012 1.3981012 1.4767157 1.4767157 1.5053059 1.5053059 1.5858629 1.5858629 1.5971899 1.5971899 1.7035250 1.7035250 1.8424578 1.8424578 1.8923385 1.8923385 1.9581670 1.9581670 1.9815086 1.9815086 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)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18557 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141232 -6.5141232 -6.5141138 -6.5141138 -6.5119980 -6.5119980 -6.5116670 -6.5116670 -6.5045489 -6.5045489 -6.5045362 -6.5045362 -5.7619001 -5.7619001 -3.3040719 -3.3040719 -3.2771940 -3.2771940 -3.2564895 -3.2564895 -1.5141202 -1.5141202 -1.5093352 -1.5093352 -1.5076549 -1.5076549 -1.5060652 -1.5060652 -1.5030917 -1.5030917 -1.5025140 -1.5025140 -1.5023139 -1.5023139 -1.5019373 -1.5019373 -1.4987577 -1.4987577 -1.4969117 -1.4969117 -0.1805903 -0.1805903 -0.1197946 -0.1197946 0.3442861 0.3442861 0.3787163 0.3787163 0.4716743 0.4716743 0.4784359 0.4784359 0.5112670 0.5112670 0.5173402 0.5173402 0.5543112 0.5543112 0.6853557 0.6853557 0.7309357 0.7309357 0.7403868 0.7403868 0.8485293 0.8485293 1.1051226 1.1051226 1.2477089 1.2477089 1.2792680 1.2792680 1.2810854 1.2810854 1.3974676 1.3974676 1.4760583 1.4760583 1.5062686 1.5062686 1.5860217 1.5860217 1.5982187 1.5982187 1.7036853 1.7036853 1.8418058 1.8418058 1.8917220 1.8917220 1.9588161 1.9588161 1.9817449 1.9817449 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)) : 0.060 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= 0.50000 0.50000 0.18612 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141234 -6.5141234 -6.5141140 -6.5141140 -6.5119979 -6.5119979 -6.5116670 -6.5116670 -6.5045489 -6.5045489 -6.5045362 -6.5045362 -5.7619000 -5.7619000 -3.3040738 -3.3040738 -3.2771939 -3.2771939 -3.2564894 -3.2564894 -1.5141106 -1.5141106 -1.5093396 -1.5093396 -1.5076421 -1.5076421 -1.5060683 -1.5060683 -1.5030925 -1.5030925 -1.5025158 -1.5025158 -1.5023161 -1.5023161 -1.5019351 -1.5019351 -1.4987570 -1.4987570 -1.4969116 -1.4969116 -0.1804016 -0.1804016 -0.1195784 -0.1195784 0.3444127 0.3444127 0.3785864 0.3785864 0.4716299 0.4716299 0.4784800 0.4784800 0.5113106 0.5113106 0.5171435 0.5171435 0.5542152 0.5542152 0.6853029 0.6853029 0.7305081 0.7305081 0.7400507 0.7400507 0.8485956 0.8485956 1.1049381 1.1049381 1.2473285 1.2473285 1.2787214 1.2787214 1.2809845 1.2809845 1.3968305 1.3968305 1.4754009 1.4754009 1.5072367 1.5072367 1.5861827 1.5861827 1.5992477 1.5992477 1.7038474 1.7038474 1.8411535 1.8411535 1.8911024 1.8911024 1.9594635 1.9594635 1.9819774 1.9819774 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)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18667 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141237 -6.5141237 -6.5141142 -6.5141142 -6.5119979 -6.5119979 -6.5116670 -6.5116670 -6.5045488 -6.5045488 -6.5045362 -6.5045362 -5.7618999 -5.7618999 -3.3040757 -3.3040757 -3.2771937 -3.2771937 -3.2564892 -3.2564892 -1.5141011 -1.5141011 -1.5093440 -1.5093440 -1.5076293 -1.5076293 -1.5060715 -1.5060715 -1.5030934 -1.5030934 -1.5025175 -1.5025175 -1.5023183 -1.5023183 -1.5019329 -1.5019329 -1.4987563 -1.4987563 -1.4969116 -1.4969116 -0.1802125 -0.1802125 -0.1193616 -0.1193616 0.3445393 0.3445393 0.3784555 0.3784555 0.4715856 0.4715856 0.4785237 0.4785237 0.5113547 0.5113547 0.5169456 0.5169456 0.5541170 0.5541170 0.6852485 0.6852485 0.7300844 0.7300844 0.7397186 0.7397186 0.8486622 0.8486622 1.1047513 1.1047513 1.2469368 1.2469368 1.2781767 1.2781767 1.2808937 1.2808937 1.3961898 1.3961898 1.4747437 1.4747437 1.5082100 1.5082100 1.5863458 1.5863458 1.6002769 1.6002769 1.7040112 1.7040112 1.8405007 1.8405007 1.8904798 1.8904798 1.9601091 1.9601091 1.9822063 1.9822063 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)) : 0.020 5965.183 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= 0.50000 0.50000 0.18722 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141239 -6.5141239 -6.5141143 -6.5141143 -6.5119978 -6.5119978 -6.5116670 -6.5116670 -6.5045487 -6.5045487 -6.5045363 -6.5045363 -5.7618998 -5.7618998 -3.3040777 -3.3040777 -3.2771935 -3.2771935 -3.2564890 -3.2564890 -1.5140915 -1.5140915 -1.5093484 -1.5093484 -1.5076165 -1.5076165 -1.5060746 -1.5060746 -1.5030942 -1.5030942 -1.5025194 -1.5025194 -1.5023204 -1.5023204 -1.5019306 -1.5019306 -1.4987557 -1.4987557 -1.4969115 -1.4969115 -0.1800229 -0.1800229 -0.1191442 -0.1191442 0.3446659 0.3446659 0.3783236 0.3783236 0.4715412 0.4715412 0.4785672 0.4785672 0.5113992 0.5113992 0.5167464 0.5167464 0.5540165 0.5540165 0.6851926 0.6851926 0.7296644 0.7296644 0.7393907 0.7393907 0.8487291 0.8487291 1.1045624 1.1045624 1.2465338 1.2465338 1.2776338 1.2776338 1.2808127 1.2808127 1.3955459 1.3955459 1.4740867 1.4740867 1.5091883 1.5091883 1.5865110 1.5865110 1.6013061 1.6013061 1.7041767 1.7041767 1.8398476 1.8398476 1.8898545 1.8898545 1.9607526 1.9607526 1.9824318 1.9824318 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)) : 0.150 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= 0.50000 0.50000 0.18778 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141242 -6.5141242 -6.5141145 -6.5141145 -6.5119978 -6.5119978 -6.5116670 -6.5116670 -6.5045486 -6.5045486 -6.5045363 -6.5045363 -5.7618997 -5.7618997 -3.3040796 -3.3040796 -3.2771933 -3.2771933 -3.2564889 -3.2564889 -1.5140820 -1.5140820 -1.5093528 -1.5093528 -1.5076037 -1.5076037 -1.5060778 -1.5060778 -1.5030951 -1.5030951 -1.5025213 -1.5025213 -1.5023226 -1.5023226 -1.5019282 -1.5019282 -1.4987550 -1.4987550 -1.4969115 -1.4969115 -0.1798328 -0.1798328 -0.1189262 -0.1189262 0.3447926 0.3447926 0.3781908 0.3781908 0.4714969 0.4714969 0.4786104 0.4786104 0.5114442 0.5114442 0.5165460 0.5165460 0.5539139 0.5539139 0.6851351 0.6851351 0.7292483 0.7292483 0.7390668 0.7390668 0.8487963 0.8487963 1.1043712 1.1043712 1.2461201 1.2461201 1.2770928 1.2770928 1.2807413 1.2807413 1.3948987 1.3948987 1.4734300 1.4734300 1.5101712 1.5101712 1.5866784 1.5866784 1.6023353 1.6023353 1.7043441 1.7043441 1.8391942 1.8391942 1.8892264 1.8892264 1.9613940 1.9613940 1.9826539 1.9826539 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)) : 0.150 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= 0.50000 0.50000 0.18833 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141245 -6.5141245 -6.5141147 -6.5141147 -6.5119978 -6.5119978 -6.5116670 -6.5116670 -6.5045485 -6.5045485 -6.5045363 -6.5045363 -5.7618995 -5.7618995 -3.3040816 -3.3040816 -3.2771931 -3.2771931 -3.2564887 -3.2564887 -1.5140724 -1.5140724 -1.5093573 -1.5093573 -1.5075909 -1.5075909 -1.5060808 -1.5060808 -1.5030960 -1.5030960 -1.5025233 -1.5025233 -1.5023247 -1.5023247 -1.5019257 -1.5019257 -1.4987543 -1.4987543 -1.4969115 -1.4969115 -0.1796421 -0.1796421 -0.1187076 -0.1187076 0.3449192 0.3449192 0.3780571 0.3780571 0.4714527 0.4714527 0.4786533 0.4786533 0.5114896 0.5114896 0.5163443 0.5163443 0.5538090 0.5538090 0.6850760 0.6850760 0.7288362 0.7288362 0.7387470 0.7387470 0.8488638 0.8488638 1.1041779 1.1041779 1.2456956 1.2456956 1.2765537 1.2765537 1.2806792 1.2806792 1.3942486 1.3942486 1.4727735 1.4727735 1.5111588 1.5111588 1.5868480 1.5868480 1.6033643 1.6033643 1.7045134 1.7045134 1.8385406 1.8385406 1.8885958 1.8885958 1.9620332 1.9620332 1.9828728 1.9828728 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)) : 0.060 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= 0.50000 0.50000 0.18888 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141247 -6.5141247 -6.5141149 -6.5141149 -6.5119977 -6.5119977 -6.5116670 -6.5116670 -6.5045484 -6.5045484 -6.5045363 -6.5045363 -5.7618994 -5.7618994 -3.3040835 -3.3040835 -3.2771929 -3.2771929 -3.2564886 -3.2564886 -1.5140628 -1.5140628 -1.5093617 -1.5093617 -1.5075782 -1.5075782 -1.5060839 -1.5060839 -1.5030970 -1.5030970 -1.5025253 -1.5025253 -1.5023268 -1.5023268 -1.5019232 -1.5019232 -1.4987536 -1.4987536 -1.4969114 -1.4969114 -0.1794510 -0.1794510 -0.1184884 -0.1184884 0.3450459 0.3450459 0.3779223 0.3779223 0.4714084 0.4714084 0.4786959 0.4786959 0.5115355 0.5115355 0.5161414 0.5161414 0.5537019 0.5537019 0.6850152 0.6850152 0.7284279 0.7284279 0.7384312 0.7384312 0.8489316 0.8489316 1.1039824 1.1039824 1.2452608 1.2452608 1.2760165 1.2760165 1.2806264 1.2806264 1.3935955 1.3935955 1.4721174 1.4721174 1.5121506 1.5121506 1.5870198 1.5870198 1.6043931 1.6043931 1.7046846 1.7046846 1.8378867 1.8378867 1.8879627 1.8879627 1.9626701 1.9626701 1.9830885 1.9830885 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)) : 0.150 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= 0.50000 0.50000 0.18943 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141250 -6.5141250 -6.5141151 -6.5141151 -6.5119977 -6.5119977 -6.5116670 -6.5116670 -6.5045484 -6.5045484 -6.5045363 -6.5045363 -5.7618993 -5.7618993 -3.3040855 -3.3040855 -3.2771928 -3.2771928 -3.2564884 -3.2564884 -1.5140532 -1.5140532 -1.5093661 -1.5093661 -1.5075654 -1.5075654 -1.5060869 -1.5060869 -1.5030979 -1.5030979 -1.5025274 -1.5025274 -1.5023289 -1.5023289 -1.5019206 -1.5019206 -1.4987530 -1.4987530 -1.4969114 -1.4969114 -0.1792594 -0.1792594 -0.1182686 -0.1182686 0.3451726 0.3451726 0.3777866 0.3777866 0.4713642 0.4713642 0.4787382 0.4787382 0.5115818 0.5115818 0.5159372 0.5159372 0.5535925 0.5535925 0.6849528 0.6849528 0.7280237 0.7280237 0.7381196 0.7381196 0.8489997 0.8489997 1.1037846 1.1037846 1.2448160 1.2448160 1.2754812 1.2754812 1.2805824 1.2805824 1.3929396 1.3929396 1.4714616 1.4714616 1.5131466 1.5131466 1.5871937 1.5871937 1.6054215 1.6054215 1.7048578 1.7048578 1.8372326 1.8372326 1.8873273 1.8873273 1.9633045 1.9633045 1.9833012 1.9833012 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.18998 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141253 -6.5141253 -6.5141152 -6.5141152 -6.5119976 -6.5119976 -6.5116670 -6.5116670 -6.5045483 -6.5045483 -6.5045363 -6.5045363 -5.7618992 -5.7618992 -3.3040874 -3.3040874 -3.2771926 -3.2771926 -3.2564882 -3.2564882 -1.5140437 -1.5140437 -1.5093706 -1.5093706 -1.5075527 -1.5075527 -1.5060899 -1.5060899 -1.5030989 -1.5030989 -1.5025296 -1.5025296 -1.5023309 -1.5023309 -1.5019179 -1.5019179 -1.4987523 -1.4987523 -1.4969113 -1.4969113 -0.1790672 -0.1790672 -0.1180481 -0.1180481 0.3452992 0.3452992 0.3776499 0.3776499 0.4713199 0.4713199 0.4787801 0.4787801 0.5116286 0.5116286 0.5157319 0.5157319 0.5534810 0.5534810 0.6848887 0.6848887 0.7276235 0.7276235 0.7378121 0.7378121 0.8490682 0.8490682 1.1035847 1.1035847 1.2443613 1.2443613 1.2749477 1.2749477 1.2805471 1.2805471 1.3922810 1.3922810 1.4708062 1.4708062 1.5141467 1.5141467 1.5873700 1.5873700 1.6064494 1.6064494 1.7050330 1.7050330 1.8365784 1.8365784 1.8866898 1.8866898 1.9639365 1.9639365 1.9835111 1.9835111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 327.841200113297 Maximum CPU time: 322.170000000000