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 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01059 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01059 0.00000 0.00000 0.00000 -0.01059 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01059 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645253E-01 -0.988730E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145953E+00 -0.123300E+00 -0.671934E+00 -0.528778E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109048E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196375E-01 -0.297346E-01 0.111313E-01 -0.124081E-01 0 2 0 1 -0.374492E-01 0.522595E-01 0.498684E-01 -0.420772E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04439 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07117 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21182 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313915E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331955E-01 -0.641738E-01 0.215737E-01 -0.168577E-01 0 2 0 2 -0.902673E-01 0.173731E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.00000 2991 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140864 -6.5140850 -6.5140700 -6.5140695 -6.5120036 -6.5120026 -6.5116684 -6.5116674 -6.5045700 -6.5045667 -6.5045358 -6.5045285 -5.7619272 -5.7619269 -3.3037062 -3.3037058 -3.2772431 -3.2772429 -3.2565219 -3.2565219 -1.5161565 -1.5161263 -1.5103075 -1.5102912 -1.5084937 -1.5084406 -1.5053437 -1.5053008 -1.5033402 -1.5031565 -1.5030209 -1.5028376 -1.5016258 -1.5016136 -1.5014648 -1.5014521 -1.4989695 -1.4989348 -1.4969954 -1.4969468 -0.2270609 -0.2138453 -0.1511347 -0.1398839 0.2976504 0.3162625 0.3852998 0.4146976 0.4542133 0.4630839 0.4917231 0.4923318 0.5154191 0.5162324 0.5204087 0.5238426 0.5395665 0.5439106 0.6893545 0.6919620 0.8350936 0.8442445 0.8825781 0.9017891 0.9414953 0.9560292 1.0590691 1.0944010 1.1591834 1.1623471 1.2425768 1.2636994 1.3252181 1.3414816 1.4659831 1.4814727 1.4989772 1.5074886 1.5863685 1.6055914 1.6190104 1.6365577 1.6398460 1.6607197 1.6661806 1.6912192 1.7064329 1.7312185 1.7578488 1.7671356 1.8389552 1.8556208 1.8759958 1.8891697 1.9425256 1.9550552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.02222 2992 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140885 -6.5140850 -6.5140713 -6.5140694 -6.5120025 -6.5120020 -6.5116679 -6.5116663 -6.5045680 -6.5045650 -6.5045350 -6.5045262 -5.7619268 -5.7619266 -3.3037119 -3.3037110 -3.2772425 -3.2772419 -3.2565209 -3.2565207 -1.5161209 -1.5160900 -1.5103055 -1.5102935 -1.5085107 -1.5084441 -1.5053409 -1.5053184 -1.5033135 -1.5031428 -1.5030064 -1.5028281 -1.5015916 -1.5015763 -1.5014741 -1.5014608 -1.4989518 -1.4989235 -1.4969888 -1.4969319 -0.2265694 -0.2133679 -0.1506105 -0.1393746 0.2980514 0.3166603 0.3853601 0.4146123 0.4542767 0.4628237 0.4916354 0.4921987 0.5140215 0.5147123 0.5223577 0.5257251 0.5396207 0.5440271 0.6894441 0.6920750 0.8349156 0.8441711 0.8771590 0.8963073 0.9346032 0.9492546 1.0601530 1.0956638 1.1673566 1.1707334 1.2433254 1.2653444 1.3293750 1.3448323 1.4617400 1.4791597 1.4940391 1.5006307 1.5767316 1.5900843 1.6117744 1.6364861 1.6449919 1.6629245 1.6756261 1.6970330 1.7101156 1.7283992 1.7629265 1.7778806 1.8388060 1.8544631 1.8810806 1.8907916 1.9457186 1.9608244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.04444 2993 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140875 -6.5140841 -6.5140727 -6.5140672 -6.5120023 -6.5120010 -6.5116676 -6.5116663 -6.5045673 -6.5045651 -6.5045350 -6.5045264 -5.7619258 -5.7619255 -3.3037289 -3.3037285 -3.2772407 -3.2772403 -3.2565195 -3.2565194 -1.5159961 -1.5159823 -1.5101407 -1.5101067 -1.5085152 -1.5084613 -1.5053778 -1.5053367 -1.5032941 -1.5031323 -1.5029746 -1.5028067 -1.5016244 -1.5016150 -1.5015168 -1.5014872 -1.4989468 -1.4989158 -1.4969860 -1.4969306 -0.2250967 -0.2119369 -0.1490392 -0.1378479 0.2992465 0.3178444 0.3855112 0.4143139 0.4544727 0.4620711 0.4912253 0.4919871 0.5117393 0.5124485 0.5256061 0.5293375 0.5399235 0.5444252 0.6897036 0.6924060 0.8338128 0.8436259 0.8628477 0.8813735 0.9167242 0.9314604 1.0628395 1.0987576 1.1891080 1.1930337 1.2453607 1.2692686 1.3410640 1.3544210 1.4482187 1.4715264 1.4799585 1.4889537 1.5531802 1.5669744 1.5956691 1.6184879 1.6485943 1.6752865 1.6944993 1.7073457 1.7200485 1.7272094 1.7789646 1.8030462 1.8403551 1.8536434 1.8935702 1.8991390 1.9502301 1.9729517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7188.509 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.06667 2994 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140889 -6.5140823 -6.5140711 -6.5140697 -6.5120012 -6.5119979 -6.5116692 -6.5116643 -6.5045661 -6.5045618 -6.5045334 -6.5045252 -5.7619241 -5.7619239 -3.3037575 -3.3037564 -3.2772375 -3.2772373 -3.2565170 -3.2565163 -1.5158248 -1.5157621 -1.5098910 -1.5098728 -1.5085498 -1.5085152 -1.5054378 -1.5053763 -1.5032350 -1.5030895 -1.5029034 -1.5027594 -1.5016865 -1.5016585 -1.5015728 -1.5015172 -1.4989173 -1.4988749 -1.4969629 -1.4969392 -0.2226459 -0.2095560 -0.1464230 -0.1353065 0.3012159 0.3197974 0.3856644 0.4136944 0.4548411 0.4609526 0.4904896 0.4918821 0.5098079 0.5106397 0.5285855 0.5324400 0.5411034 0.5452445 0.6901298 0.6929405 0.8274574 0.8403694 0.8469033 0.8616905 0.8932996 0.9073932 1.0660869 1.1023915 1.2188992 1.2236403 1.2483820 1.2733819 1.3569425 1.3667046 1.4306453 1.4575260 1.4602330 1.4809520 1.5289103 1.5417836 1.5752869 1.5972305 1.6465626 1.6706574 1.7020284 1.7177888 1.7302406 1.7557855 1.8046309 1.8331619 1.8471244 1.8555957 1.9095901 1.9189999 1.9460169 1.9804609 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)) : 0.050 7158.220 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= 0.41667 0.45455 0.08889 2995 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140905 -6.5140870 -6.5140779 -6.5140741 -6.5120009 -6.5119968 -6.5116702 -6.5116634 -6.5045656 -6.5045591 -6.5045343 -6.5045250 -5.7619219 -5.7619217 -3.3037970 -3.3037962 -3.2772343 -3.2772335 -3.2565134 -3.2565128 -1.5155953 -1.5155474 -1.5096051 -1.5095849 -1.5086535 -1.5086174 -1.5055128 -1.5054386 -1.5031886 -1.5030460 -1.5028352 -1.5027013 -1.5018183 -1.5017891 -1.5016261 -1.5015975 -1.4988859 -1.4988435 -1.4969840 -1.4969415 -0.2192227 -0.2062315 -0.1427660 -0.1317549 0.3039206 0.3224846 0.3856660 0.4125882 0.4554091 0.4596793 0.4896536 0.4917668 0.5085450 0.5094347 0.5304932 0.5334316 0.5439775 0.5466379 0.6906682 0.6936555 0.8075858 0.8250194 0.8389942 0.8476792 0.8708379 0.8815278 1.0691620 1.1056016 1.2473173 1.2558783 1.2572281 1.2761241 1.3669018 1.3703354 1.4223247 1.4383346 1.4508402 1.4725332 1.5064015 1.5181179 1.5562949 1.5799392 1.6354997 1.6531508 1.6974749 1.7212103 1.7628218 1.7907541 1.8337612 1.8514419 1.8582398 1.8759823 1.9289633 1.9331076 1.9457853 1.9739079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.11111 2996 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140950 -6.5140859 -6.5140842 -6.5119994 -6.5119975 -6.5116701 -6.5116655 -6.5045644 -6.5045576 -6.5045354 -6.5045275 -5.7619191 -5.7619189 -3.3038473 -3.3038467 -3.2772297 -3.2772290 -3.2565095 -3.2565091 -1.5153550 -1.5152850 -1.5092640 -1.5092356 -1.5087882 -1.5087559 -1.5056182 -1.5055815 -1.5031451 -1.5030307 -1.5027504 -1.5026292 -1.5019527 -1.5019211 -1.5017717 -1.5017583 -1.4988758 -1.4988379 -1.4969898 -1.4969397 -0.2148361 -0.2019732 -0.1380743 -0.1272005 0.3072991 0.3258520 0.3853039 0.4108120 0.4561223 0.4586328 0.4888270 0.4914920 0.5081388 0.5088449 0.5307707 0.5323997 0.5477053 0.5484671 0.6912657 0.6944582 0.7822026 0.7996025 0.8245440 0.8353420 0.8582609 0.8631293 1.0716827 1.1078499 1.2529732 1.2718404 1.2853053 1.2876462 1.3583742 1.3625384 1.4197432 1.4227090 1.4597369 1.4670979 1.4900502 1.5006817 1.5432928 1.5691763 1.6162319 1.6305828 1.6960311 1.7231902 1.7983779 1.8179995 1.8549544 1.8627492 1.8786568 1.9027691 1.9239579 1.9512461 1.9605289 1.9754193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.13333 2997 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5141037 -6.5140935 -6.5140916 -6.5119989 -6.5119967 -6.5116699 -6.5116671 -6.5045636 -6.5045563 -6.5045352 -6.5045289 -5.7619158 -5.7619157 -3.3039064 -3.3039061 -3.2772242 -3.2772237 -3.2565052 -3.2565045 -1.5150318 -1.5149819 -1.5089909 -1.5088974 -1.5088292 -1.5088124 -1.5057461 -1.5057081 -1.5031172 -1.5030402 -1.5026340 -1.5025498 -1.5021047 -1.5020359 -1.5018966 -1.5018822 -1.4988743 -1.4988245 -1.4969936 -1.4969134 -0.2094978 -0.1967938 -0.1323566 -0.1216528 0.3112618 0.3298248 0.3843120 0.4081988 0.4564592 0.4586208 0.4879759 0.4909310 0.5086737 0.5089144 0.5291532 0.5298739 0.5500864 0.5508965 0.6918164 0.6951901 0.7570940 0.7732409 0.8003897 0.8136194 0.8534871 0.8609012 1.0733631 1.1087318 1.2540751 1.2656874 1.2964841 1.3048475 1.3379747 1.3625412 1.4104781 1.4183113 1.4477977 1.4605831 1.5037867 1.5140006 1.5359784 1.5635143 1.5934750 1.6079561 1.6974083 1.7255777 1.8256409 1.8289550 1.8586091 1.8800573 1.8995131 1.9121627 1.9427987 1.9591567 1.9779322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.15556 2998 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5141096 -6.5140982 -6.5140957 -6.5119974 -6.5119909 -6.5116694 -6.5116662 -6.5045610 -6.5045530 -6.5045336 -6.5045280 -5.7619120 -5.7619118 -3.3039726 -3.3039722 -3.2772177 -3.2772171 -3.2564996 -3.2564987 -1.5146752 -1.5145989 -1.5091106 -1.5090314 -1.5083500 -1.5082941 -1.5058657 -1.5058440 -1.5030839 -1.5030170 -1.5025373 -1.5024827 -1.5021871 -1.5021067 -1.5019582 -1.5019539 -1.4988408 -1.4987933 -1.4969692 -1.4968998 -0.2032239 -0.1907110 -0.1256241 -0.1151251 0.3156716 0.3342908 0.3823937 0.4046310 0.4563583 0.4598617 0.4869633 0.4900764 0.5095039 0.5101677 0.5252244 0.5261539 0.5506107 0.5525152 0.6921068 0.6954476 0.7347048 0.7488128 0.7763224 0.7886175 0.8541238 0.8624655 1.0737954 1.1077554 1.2449439 1.2583130 1.2875828 1.3033026 1.3182988 1.3612815 1.3988914 1.4149861 1.4471951 1.4579601 1.5273887 1.5351500 1.5471053 1.5603476 1.5752766 1.5924229 1.7006329 1.7283548 1.8183524 1.8387412 1.8511209 1.8884649 1.9140655 1.9334465 1.9658332 1.9888695 1.9982771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.17778 2999 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141221 -6.5141188 -6.5141103 -6.5141025 -6.5119956 -6.5119910 -6.5116703 -6.5116684 -6.5045595 -6.5045504 -6.5045364 -6.5045279 -5.7619078 -5.7619077 -3.3040465 -3.3040458 -3.2772117 -3.2772104 -3.2564937 -3.2564931 -1.5143011 -1.5142662 -1.5092941 -1.5092234 -1.5078489 -1.5078054 -1.5060333 -1.5059782 -1.5030816 -1.5030679 -1.5025285 -1.5024993 -1.5022695 -1.5022467 -1.5019903 -1.5019637 -1.4988205 -1.4987860 -1.4969608 -1.4969237 -0.1960361 -0.1837485 -0.1178924 -0.1076363 0.3203111 0.3390808 0.3792486 0.4000355 0.4565702 0.4615002 0.4855506 0.4890479 0.5098476 0.5122264 0.5193918 0.5212215 0.5492519 0.5516837 0.6916692 0.6941198 0.7170819 0.7278410 0.7561593 0.7659078 0.8564647 0.8652134 1.0723255 1.1042107 1.2262798 1.2497493 1.2666423 1.2910854 1.3058081 1.3513787 1.3773722 1.3912131 1.4755974 1.4856889 1.5140992 1.5364401 1.5557504 1.5829875 1.5921609 1.5963057 1.7053602 1.7309972 1.7982442 1.8277682 1.8510054 1.8764291 1.9345803 1.9616811 1.9828894 1.9996831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.20000 3000 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141368 -6.5141317 -6.5141191 -6.5141160 -6.5119919 -6.5119904 -6.5116705 -6.5116663 -6.5045576 -6.5045474 -6.5045363 -6.5045257 -5.7619034 -5.7619032 -3.3041253 -3.3041246 -3.2772040 -3.2772031 -3.2564870 -3.2564861 -1.5139055 -1.5138707 -1.5095193 -1.5094767 -1.5073785 -1.5073428 -1.5061762 -1.5061114 -1.5031434 -1.5031059 -1.5026711 -1.5026073 -1.5023345 -1.5023160 -1.5018985 -1.5018415 -1.4987877 -1.4987321 -1.4969481 -1.4969075 -0.1879615 -0.1759367 -0.1091814 -0.0992098 0.3248276 0.3439279 0.3746201 0.3944066 0.4571801 0.4630454 0.4834126 0.4879935 0.5055123 0.5112001 0.5155601 0.5187413 0.5455965 0.5478952 0.6888390 0.6895201 0.7062201 0.7119835 0.7425289 0.7480077 0.8596219 0.8686301 1.0680529 1.0972809 1.2071927 1.2323456 1.2434717 1.2713006 1.3022689 1.3371823 1.3591769 1.3638931 1.4828719 1.4988968 1.5272009 1.5359531 1.5648493 1.5895919 1.6310883 1.6339352 1.7123884 1.7319066 1.7784048 1.8079666 1.8494827 1.8631384 1.9403923 1.9646362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.22222 3001 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141444 -6.5141415 -6.5141279 -6.5141272 -6.5119934 -6.5119905 -6.5116689 -6.5116678 -6.5045565 -6.5045471 -6.5045360 -6.5045275 -5.7618988 -5.7618986 -3.3042074 -3.3042073 -3.2771965 -3.2771956 -3.2564802 -3.2564797 -1.5134850 -1.5134611 -1.5097460 -1.5096984 -1.5069496 -1.5069173 -1.5061851 -1.5061564 -1.5032613 -1.5031882 -1.5028214 -1.5027886 -1.5024260 -1.5023621 -1.5017127 -1.5016742 -1.4987350 -1.4987067 -1.4969815 -1.4969388 -0.1790371 -0.1673162 -0.0995190 -0.0898779 0.3286020 0.3483371 0.3683728 0.3878322 0.4578595 0.4640429 0.4795715 0.4866282 0.4960016 0.5025950 0.5175815 0.5207423 0.5400025 0.5416107 0.6802528 0.6836146 0.6993386 0.7053115 0.7362559 0.7367133 0.8632633 0.8724706 1.0600806 1.0863800 1.1908218 1.2068304 1.2245244 1.2471904 1.3022352 1.3147207 1.3366962 1.3549009 1.4616579 1.4799182 1.5536426 1.5720074 1.5886723 1.5989922 1.6623119 1.6740889 1.7214825 1.7321481 1.7699798 1.7877673 1.8405430 1.8515950 1.9395597 1.9538148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.24444 3002 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141521 -6.5141492 -6.5141367 -6.5141350 -6.5119892 -6.5119845 -6.5116682 -6.5116666 -6.5045532 -6.5045436 -6.5045345 -6.5045251 -5.7618939 -5.7618938 -3.3042917 -3.3042914 -3.2771880 -3.2771877 -3.2564731 -3.2564726 -1.5131043 -1.5130785 -1.5099098 -1.5098389 -1.5068075 -1.5067615 -1.5058941 -1.5058745 -1.5033827 -1.5033032 -1.5029961 -1.5029417 -1.5024093 -1.5023272 -1.5014728 -1.5014355 -1.4986958 -1.4986735 -1.4969683 -1.4968974 -0.1693111 -0.1579401 -0.0889401 -0.0796823 0.3305407 0.3509164 0.3610998 0.3806442 0.4579019 0.4640148 0.4715913 0.4811923 0.4896400 0.4952676 0.5178682 0.5222079 0.5348667 0.5356081 0.6718071 0.6749905 0.6962529 0.7048792 0.7314108 0.7363478 0.8671571 0.8765202 1.0481233 1.0716966 1.1767228 1.1799888 1.2075364 1.2226069 1.2903937 1.2937454 1.3229444 1.3530293 1.4398491 1.4601606 1.5665636 1.5978819 1.6222117 1.6259066 1.6766208 1.6993307 1.7264839 1.7437637 1.7805139 1.7845554 1.8230314 1.8418284 1.9410234 1.9450782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.26667 3003 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141610 -6.5141580 -6.5141492 -6.5141452 -6.5119860 -6.5119844 -6.5116664 -6.5116655 -6.5045531 -6.5045404 -6.5045350 -6.5045224 -5.7618890 -5.7618890 -3.3043765 -3.3043758 -3.2771801 -3.2771799 -3.2564662 -3.2564656 -1.5127500 -1.5127306 -1.5101061 -1.5100582 -1.5068603 -1.5068043 -1.5054451 -1.5053942 -1.5035392 -1.5034238 -1.5031887 -1.5031055 -1.5024121 -1.5022959 -1.5012215 -1.5012038 -1.4986587 -1.4986154 -1.4969486 -1.4969266 -0.1588460 -0.1478779 -0.0774933 -0.0686801 0.3289026 0.3460183 0.3573861 0.3734895 0.4554507 0.4597284 0.4631014 0.4710433 0.4884368 0.4927046 0.5127006 0.5176020 0.5347701 0.5358384 0.6650171 0.6674483 0.6964345 0.7072524 0.7310929 0.7400956 0.8710100 0.8804816 1.0329609 1.0543347 1.1509214 1.1657702 1.1905362 1.2006945 1.2670025 1.2734956 1.3242485 1.3496220 1.4207063 1.4461201 1.5764758 1.6094901 1.6314145 1.6589865 1.6981023 1.7048967 1.7357099 1.7462172 1.8040555 1.8110066 1.8157360 1.8322329 1.9406393 1.9463047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.28889 3004 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141711 -6.5141704 -6.5141547 -6.5141501 -6.5119840 -6.5119818 -6.5116688 -6.5116658 -6.5045523 -6.5045391 -6.5045355 -6.5045194 -5.7618844 -5.7618843 -3.3044597 -3.3044595 -3.2771725 -3.2771720 -3.2564593 -3.2564587 -1.5124175 -1.5123975 -1.5102894 -1.5102427 -1.5070050 -1.5069624 -1.5048951 -1.5048124 -1.5036695 -1.5035592 -1.5033574 -1.5032758 -1.5023547 -1.5022517 -1.5009670 -1.5009392 -1.4986323 -1.4985883 -1.4969599 -1.4969217 -0.1477252 -0.1372216 -0.0652436 -0.0569485 0.3220097 0.3341179 0.3553754 0.3665938 0.4453247 0.4527715 0.4602410 0.4630752 0.4884509 0.4930988 0.5046566 0.5096784 0.5385981 0.5405536 0.6603149 0.6622362 0.6987159 0.7114524 0.7340330 0.7463726 0.8743853 0.8839114 1.0162171 1.0359309 1.1243757 1.1488240 1.1748497 1.1825552 1.2438275 1.2547932 1.3282436 1.3427246 1.4064762 1.4400406 1.5842863 1.6120669 1.6248946 1.6593957 1.7225634 1.7271044 1.7466305 1.7555595 1.7932710 1.8100743 1.8586225 1.8650463 1.9420292 1.9531461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.31111 3005 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141791 -6.5141783 -6.5141567 -6.5141566 -6.5119850 -6.5119824 -6.5116685 -6.5116658 -6.5045516 -6.5045408 -6.5045332 -6.5045179 -5.7618799 -5.7618797 -3.3045402 -3.3045399 -3.2771651 -3.2771648 -3.2564528 -3.2564526 -1.5121017 -1.5120714 -1.5104684 -1.5104204 -1.5071614 -1.5071247 -1.5044374 -1.5044002 -1.5037149 -1.5036145 -1.5034415 -1.5033731 -1.5023211 -1.5022444 -1.5007054 -1.5006606 -1.4986044 -1.4985698 -1.4969592 -1.4969512 -0.1360599 -0.1260936 -0.0522809 -0.0445937 0.3099473 0.3195346 0.3493810 0.3583701 0.4359295 0.4470197 0.4563019 0.4584406 0.4890249 0.4940894 0.4975656 0.5025996 0.5438884 0.5465423 0.6575523 0.6592055 0.7024533 0.7166697 0.7393620 0.7544649 0.8765952 0.8861338 0.9997695 1.0182428 1.0993708 1.1273239 1.1568726 1.1692448 1.2228523 1.2385353 1.3299860 1.3345758 1.3994669 1.4411824 1.5792452 1.6052607 1.6302447 1.6451589 1.7211689 1.7358396 1.7624737 1.7773533 1.8043854 1.8128095 1.9059429 1.9124901 1.9481836 1.9617122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3337.168 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.33333 3006 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141912 -6.5141888 -6.5141670 -6.5141647 -6.5119846 -6.5119814 -6.5116688 -6.5116655 -6.5045513 -6.5045412 -6.5045302 -6.5045157 -5.7618757 -5.7618754 -3.3046173 -3.3046165 -3.2771580 -3.2771577 -3.2564465 -3.2564463 -1.5118629 -1.5118398 -1.5106142 -1.5105675 -1.5073359 -1.5073012 -1.5043813 -1.5043219 -1.5037800 -1.5037502 -1.5032154 -1.5032073 -1.5022592 -1.5021882 -1.5004365 -1.5003882 -1.4985791 -1.4985524 -1.4969619 -1.4969507 -0.1240002 -0.1146589 -0.0387310 -0.0317628 0.2944355 0.3032512 0.3382740 0.3466338 0.4312204 0.4442882 0.4519679 0.4547201 0.4885225 0.4912161 0.4962616 0.4984765 0.5498039 0.5529985 0.6563231 0.6578466 0.7072657 0.7223499 0.7464835 0.7638605 0.8766356 0.8862635 0.9854065 1.0029734 1.0764153 1.1050468 1.1363855 1.1559327 1.2057498 1.2227238 1.3222806 1.3352398 1.4001749 1.4471666 1.5583605 1.6021748 1.6245467 1.6498272 1.7037244 1.7379618 1.7581225 1.7805768 1.8422488 1.8496592 1.9412218 1.9577733 1.9692190 1.9727505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1140.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.35556 3007 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5141998 -6.5141755 -6.5141739 -6.5119837 -6.5119819 -6.5116712 -6.5116657 -6.5045524 -6.5045419 -6.5045290 -6.5045144 -5.7618717 -5.7618716 -3.3046880 -3.3046877 -3.2771520 -3.2771513 -3.2564408 -3.2564406 -1.5117275 -1.5116699 -1.5107079 -1.5106891 -1.5074951 -1.5074707 -1.5044603 -1.5044120 -1.5039350 -1.5039070 -1.5028599 -1.5028501 -1.5021795 -1.5021242 -1.5001783 -1.5001295 -1.4985617 -1.4985311 -1.4970198 -1.4969729 -0.1117472 -0.1031371 -0.0247728 -0.0186610 0.2772839 0.2860306 0.3230633 0.3312621 0.4306162 0.4443431 0.4482974 0.4517672 0.4854054 0.4879087 0.4967603 0.4986308 0.5559653 0.5595613 0.6561868 0.6576736 0.7129887 0.7282706 0.7547395 0.7740579 0.8733717 0.8835296 0.9745401 0.9914613 1.0560943 1.0839685 1.1159257 1.1398350 1.1913353 1.2063212 1.3153981 1.3390006 1.4065745 1.4557033 1.5354528 1.5825895 1.6310530 1.6603608 1.6834219 1.7279818 1.7554093 1.7840818 1.8841007 1.8899185 1.9501494 1.9791866 1.9941553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.37778 3008 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5142011 -6.5141776 -6.5141767 -6.5119827 -6.5119811 -6.5116696 -6.5116643 -6.5045517 -6.5045415 -6.5045255 -6.5045128 -5.7618681 -5.7618680 -3.3047502 -3.3047501 -3.2771460 -3.2771454 -3.2564356 -3.2564353 -1.5116348 -1.5115518 -1.5106646 -1.5106583 -1.5075920 -1.5075782 -1.5045568 -1.5045166 -1.5040675 -1.5040408 -1.5024925 -1.5024669 -1.5019963 -1.5019727 -1.4998918 -1.4998574 -1.4985204 -1.4984945 -1.4970312 -1.4969766 -0.0995725 -0.0918224 -0.0106662 -0.0055782 0.2599043 0.2687268 0.3056036 0.3137651 0.4318443 0.4424424 0.4491464 0.4504874 0.4822319 0.4850180 0.4978691 0.4997813 0.5620752 0.5659436 0.6567607 0.6582703 0.7196027 0.7344013 0.7633680 0.7844371 0.8663033 0.8779591 0.9675610 0.9839710 1.0391117 1.0649971 1.0970639 1.1227961 1.1766045 1.1894962 1.3130324 1.3451925 1.4160470 1.4644067 1.5148340 1.5595104 1.6385617 1.6625138 1.6728336 1.7118821 1.7587808 1.7873359 1.9177891 1.9257813 1.9541261 1.9762334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.40000 3009 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142146 -6.5142099 -6.5141846 -6.5141842 -6.5119852 -6.5119828 -6.5116709 -6.5116673 -6.5045525 -6.5045429 -6.5045261 -6.5045129 -5.7618650 -5.7618650 -3.3048055 -3.3048052 -3.2771412 -3.2771406 -3.2564313 -3.2564312 -1.5116533 -1.5115603 -1.5106584 -1.5106350 -1.5077660 -1.5077175 -1.5046957 -1.5046661 -1.5042173 -1.5041785 -1.5023528 -1.5023046 -1.5017720 -1.5017540 -1.4997010 -1.4996379 -1.4985295 -1.4985140 -1.4970773 -1.4970069 -0.0878452 -0.0811093 0.0032030 0.0070770 0.2434438 0.2522131 0.2876817 0.2957472 0.4327317 0.4392442 0.4512194 0.4533046 0.4797084 0.4826568 0.4990713 0.5007155 0.5678449 0.5718646 0.6576765 0.6592568 0.7271486 0.7406888 0.7715031 0.7940036 0.8564308 0.8706361 0.9634339 0.9792393 1.0261513 1.0485427 1.0814330 1.1073391 1.1601036 1.1726301 1.3156632 1.3537389 1.4259163 1.4681531 1.5020149 1.5374675 1.6300788 1.6635498 1.6706764 1.7045004 1.7623828 1.7891402 1.9315634 1.9535390 1.9628923 1.9642190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.42222 3010 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142193 -6.5141913 -6.5141872 -6.5119855 -6.5119820 -6.5116726 -6.5116663 -6.5045521 -6.5045432 -6.5045247 -6.5045104 -5.7618625 -5.7618624 -3.3048507 -3.3048505 -3.2771371 -3.2771365 -3.2564275 -3.2564273 -1.5117103 -1.5116176 -1.5105875 -1.5105656 -1.5078594 -1.5078401 -1.5048182 -1.5047659 -1.5043273 -1.5042655 -1.5022774 -1.5022500 -1.5015150 -1.5014913 -1.4995136 -1.4994734 -1.4985110 -1.4984982 -1.4970719 -1.4969902 -0.0770470 -0.0715022 0.0162619 0.0187454 0.2289226 0.2373585 0.2708510 0.2785450 0.4326057 0.4365100 0.4542691 0.4575538 0.4777670 0.4808528 0.5000317 0.5013036 0.5729829 0.5770385 0.6586899 0.6603732 0.7356789 0.7470000 0.7782415 0.8008686 0.8464960 0.8631868 0.9604881 0.9754294 1.0172861 1.0346097 1.0709746 1.0957096 1.1425149 1.1558344 1.3226419 1.3639581 1.4311815 1.4642520 1.5001316 1.5208886 1.6122396 1.6548229 1.6757445 1.7103104 1.7647467 1.7892531 1.9321486 1.9494289 1.9709675 1.9784392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1131.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.44444 3011 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142304 -6.5142273 -6.5141947 -6.5141924 -6.5119837 -6.5119801 -6.5116724 -6.5116654 -6.5045509 -6.5045441 -6.5045211 -6.5045095 -5.7618605 -5.7618605 -3.3048855 -3.3048852 -3.2771336 -3.2771331 -3.2564246 -3.2564242 -1.5117499 -1.5116810 -1.5105159 -1.5104851 -1.5079667 -1.5079400 -1.5049037 -1.5048668 -1.5044206 -1.5043581 -1.5022316 -1.5021871 -1.5012954 -1.5012762 -1.4993812 -1.4993447 -1.4984720 -1.4984466 -1.4970585 -1.4969885 -0.0677822 -0.0636185 0.0276432 0.0287354 0.2172621 0.2250271 0.2565800 0.2633933 0.4320311 0.4343977 0.4580306 0.4613260 0.4763226 0.4795329 0.5006754 0.5015556 0.5771992 0.5811865 0.6596045 0.6614011 0.7451229 0.7530593 0.7827333 0.8015918 0.8407212 0.8570296 0.9577985 0.9716571 1.0113319 1.0230553 1.0672110 1.0897172 1.1250864 1.1394005 1.3329686 1.3741310 1.4257680 1.4631647 1.4940481 1.5200831 1.5961299 1.6361064 1.6886562 1.7183243 1.7656207 1.7876902 1.9282086 1.9429441 1.9754022 1.9892444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1137.422 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.46667 3012 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142367 -6.5142354 -6.5141969 -6.5141964 -6.5119834 -6.5119796 -6.5116738 -6.5116659 -6.5045511 -6.5045452 -6.5045228 -6.5045093 -5.7618592 -5.7618592 -3.3049094 -3.3049089 -3.2771314 -3.2771307 -3.2564227 -3.2564223 -1.5117872 -1.5117382 -1.5104775 -1.5104299 -1.5080430 -1.5080042 -1.5050101 -1.5049669 -1.5044718 -1.5044404 -1.5022555 -1.5021753 -1.5011403 -1.5011306 -1.4992959 -1.4992526 -1.4984727 -1.4984558 -1.4970630 -1.4969852 -0.0607404 -0.0581299 0.0357663 0.0366680 0.2092008 0.2160761 0.2463305 0.2516234 0.4315389 0.4329171 0.4614330 0.4639350 0.4753920 0.4786220 0.5010473 0.5015590 0.5802154 0.5840791 0.6602865 0.6621770 0.7545990 0.7589596 0.7843009 0.7953044 0.8407060 0.8528907 0.9556141 0.9682941 1.0072872 1.0140780 1.0700787 1.0896503 1.1092509 1.1240371 1.3456346 1.3792395 1.4194481 1.4557655 1.4954188 1.5235315 1.5869335 1.6175760 1.7012793 1.7227216 1.7663427 1.7848156 1.9221276 1.9434672 1.9735989 1.9901196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.45455 0.48889 3013 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142363 -6.5142362 -6.5141960 -6.5141951 -6.5119842 -6.5119764 -6.5116730 -6.5116654 -6.5045512 -6.5045453 -6.5045221 -6.5045064 -5.7618585 -5.7618584 -3.3049207 -3.3049203 -3.2771298 -3.2771297 -3.2564216 -3.2564211 -1.5117695 -1.5117637 -1.5104294 -1.5104132 -1.5080333 -1.5080303 -1.5050103 -1.5049993 -1.5044562 -1.5044311 -1.5022063 -1.5021477 -1.5010595 -1.5010466 -1.4992390 -1.4992289 -1.4984654 -1.4984435 -1.4970455 -1.4969474 -0.0565940 -0.0556195 0.0397623 0.0413867 0.2051373 0.2113144 0.2412253 0.2448198 0.4313458 0.4320911 0.4637790 0.4648863 0.4749993 0.4781220 0.5012588 0.5014436 0.5817977 0.5855607 0.6606496 0.6625974 0.7594868 0.7674651 0.7806446 0.7895388 0.8423912 0.8508068 0.9544736 0.9662228 1.0058902 1.0081663 1.0777001 1.0892543 1.1013776 1.1110603 1.3594873 1.3727898 1.4234898 1.4427737 1.5048729 1.5203990 1.5892809 1.6010924 1.7122160 1.7208406 1.7680585 1.7818586 1.9183429 1.9457591 1.9721485 1.9841473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.00000 3014 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140858 -6.5140858 -6.5140699 -6.5140699 -6.5120032 -6.5120032 -6.5116679 -6.5116679 -6.5045681 -6.5045681 -6.5045325 -6.5045325 -5.7619271 -5.7619271 -3.3037061 -3.3037061 -3.2772430 -3.2772430 -3.2565219 -3.2565219 -1.5161419 -1.5161419 -1.5103009 -1.5103009 -1.5084664 -1.5084664 -1.5053251 -1.5053251 -1.5032498 -1.5032498 -1.5029344 -1.5029344 -1.5015863 -1.5015863 -1.5014943 -1.5014943 -1.4989454 -1.4989454 -1.4969762 -1.4969762 -0.2200269 -0.2200269 -0.1465459 -0.1465459 0.3099342 0.3099342 0.3987159 0.3987159 0.4576890 0.4576890 0.4919141 0.4919141 0.5159460 0.5159460 0.5222220 0.5222220 0.5417255 0.5417255 0.6889195 0.6889195 0.8390919 0.8390919 0.8920035 0.8920035 0.9485311 0.9485311 1.0785579 1.0785579 1.1608673 1.1608673 1.2528736 1.2528736 1.3320856 1.3320856 1.4800873 1.4800873 1.5059531 1.5059531 1.6019267 1.6019267 1.6254574 1.6254574 1.6495618 1.6495618 1.6713721 1.6713721 1.7167292 1.7167292 1.7558287 1.7558287 1.8466195 1.8466195 1.8818934 1.8818934 1.9489639 1.9489639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3554.743 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.02222 3015 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140886 -6.5140886 -6.5140721 -6.5140721 -6.5120034 -6.5120034 -6.5116681 -6.5116681 -6.5045683 -6.5045683 -6.5045325 -6.5045325 -5.7619267 -5.7619267 -3.3037122 -3.3037122 -3.2772425 -3.2772425 -3.2565214 -3.2565214 -1.5161087 -1.5161087 -1.5103019 -1.5103019 -1.5084990 -1.5084990 -1.5053484 -1.5053484 -1.5032435 -1.5032435 -1.5029281 -1.5029281 -1.5015980 -1.5015980 -1.5015325 -1.5015325 -1.4989448 -1.4989448 -1.4969763 -1.4969763 -0.2195423 -0.2195423 -0.1460291 -0.1460291 0.3103279 0.3103279 0.3987252 0.3987252 0.4575990 0.4575990 0.4917669 0.4917669 0.5144960 0.5144960 0.5241016 0.5241016 0.5418381 0.5418381 0.6890129 0.6890129 0.8389787 0.8389787 0.8865088 0.8865088 0.9417102 0.9417102 1.0797376 1.0797376 1.1691633 1.1691633 1.2540535 1.2540535 1.3358803 1.3358803 1.4767812 1.4767812 1.4997619 1.4997619 1.5873405 1.5873405 1.6211979 1.6211979 1.6558851 1.6558851 1.6794531 1.6794531 1.7163892 1.7163892 1.7643642 1.7643642 1.8459837 1.8459837 1.8851380 1.8851380 1.9536172 1.9536172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.04444 3016 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140839 -6.5140839 -6.5140678 -6.5140678 -6.5120005 -6.5120005 -6.5116660 -6.5116660 -6.5045654 -6.5045654 -6.5045296 -6.5045296 -5.7619256 -5.7619256 -3.3037282 -3.3037282 -3.2772403 -3.2772403 -3.2565193 -3.2565193 -1.5159693 -1.5159693 -1.5101056 -1.5101056 -1.5084666 -1.5084666 -1.5053353 -1.5053353 -1.5031996 -1.5031996 -1.5028850 -1.5028850 -1.5015926 -1.5015926 -1.5014937 -1.5014937 -1.4989136 -1.4989136 -1.4969562 -1.4969562 -0.2180895 -0.2180895 -0.1444793 -0.1444793 0.3115041 0.3115041 0.3987216 0.3987216 0.4573498 0.4573498 0.4913855 0.4913855 0.5122202 0.5122202 0.5274923 0.5274923 0.5422796 0.5422796 0.6892948 0.6892948 0.8382397 0.8382397 0.8717545 0.8717545 0.9238924 0.9238924 1.0826498 1.0826498 1.1912365 1.1912365 1.2570227 1.2570227 1.3466840 1.3466840 1.4649287 1.4649287 1.4870307 1.4870307 1.5615126 1.5615126 1.6076044 1.6076044 1.6581289 1.6581289 1.7028864 1.7028864 1.7165361 1.7165361 1.7866025 1.7866025 1.8463299 1.8463299 1.8954504 1.8954504 1.9625364 1.9625364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.06667 3017 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140820 -6.5140820 -6.5140687 -6.5140687 -6.5119992 -6.5119992 -6.5116650 -6.5116650 -6.5045624 -6.5045624 -6.5045291 -6.5045291 -5.7619240 -5.7619240 -3.3037562 -3.3037562 -3.2772375 -3.2772375 -3.2565163 -3.2565163 -1.5157632 -1.5157632 -1.5098704 -1.5098704 -1.5085205 -1.5085205 -1.5053808 -1.5053808 -1.5031522 -1.5031522 -1.5028284 -1.5028284 -1.5016174 -1.5016174 -1.5015264 -1.5015264 -1.4988907 -1.4988907 -1.4969453 -1.4969453 -0.2156722 -0.2156722 -0.1418992 -0.1418992 0.3134401 0.3134401 0.3985991 0.3985991 0.4569918 0.4569918 0.4908719 0.4908719 0.5103319 0.5103319 0.5305014 0.5305014 0.5433745 0.5433745 0.6897442 0.6897442 0.8338457 0.8338457 0.8535445 0.8535445 0.9000851 0.9000851 1.0861233 1.0861233 1.2215391 1.2215391 1.2606471 1.2606471 1.3612157 1.3612157 1.4465474 1.4465474 1.4732961 1.4732961 1.5356449 1.5356449 1.5896698 1.5896698 1.6542979 1.6542979 1.7037936 1.7037936 1.7433054 1.7433054 1.8172103 1.8172103 1.8495108 1.8495108 1.9133898 1.9133898 1.9643626 1.9643626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.08889 3018 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140736 -6.5140736 -6.5119986 -6.5119986 -6.5116644 -6.5116644 -6.5045597 -6.5045597 -6.5045305 -6.5045305 -5.7619218 -5.7619218 -3.3037965 -3.3037965 -3.2772336 -3.2772336 -3.2565130 -3.2565130 -1.5155627 -1.5155627 -1.5095808 -1.5095808 -1.5086446 -1.5086446 -1.5054509 -1.5054509 -1.5031124 -1.5031124 -1.5027686 -1.5027686 -1.5017386 -1.5017386 -1.5016257 -1.5016257 -1.4988610 -1.4988610 -1.4969478 -1.4969478 -0.2122966 -0.2122966 -0.1382933 -0.1382933 0.3160968 0.3160968 0.3981926 0.3981926 0.4566384 0.4566384 0.4903334 0.4903334 0.5090531 0.5090531 0.5320292 0.5320292 0.5454970 0.5454970 0.6903334 0.6903334 0.8160912 0.8160912 0.8431300 0.8431300 0.8754669 0.8754669 1.0893180 1.0893180 1.2541081 1.2541081 1.2646511 1.2646511 1.3693311 1.3693311 1.4328303 1.4328303 1.4601242 1.4601242 1.5119185 1.5119185 1.5742000 1.5742000 1.6420415 1.6420415 1.6989382 1.6989382 1.7789844 1.7789844 1.8480980 1.8480980 1.8592435 1.8592435 1.9373049 1.9373049 1.9531198 1.9531198 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.11111 3019 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140961 -6.5140961 -6.5140835 -6.5140835 -6.5119981 -6.5119981 -6.5116664 -6.5116664 -6.5045582 -6.5045582 -6.5045331 -6.5045331 -5.7619190 -5.7619190 -3.3038469 -3.3038469 -3.2772291 -3.2772291 -3.2565093 -3.2565093 -1.5152922 -1.5152922 -1.5092384 -1.5092384 -1.5087670 -1.5087670 -1.5055758 -1.5055758 -1.5030853 -1.5030853 -1.5026915 -1.5026915 -1.5019042 -1.5019042 -1.5017660 -1.5017660 -1.4988693 -1.4988693 -1.4969462 -1.4969462 -0.2079720 -0.2079720 -0.1336678 -0.1336678 0.3194154 0.3194154 0.3972838 0.3972838 0.4564481 0.4564481 0.4898014 0.4898014 0.5084753 0.5084753 0.5316677 0.5316677 0.5483269 0.5483269 0.6910006 0.6910006 0.7905810 0.7905810 0.8300847 0.8300847 0.8596785 0.8596785 1.0917748 1.0917748 1.2648491 1.2648491 1.2853954 1.2853954 1.3616982 1.3616982 1.4224001 1.4224001 1.4597905 1.4597905 1.4945831 1.4945831 1.5640320 1.5640320 1.6226878 1.6226878 1.6976219 1.6976219 1.8117863 1.8117863 1.8596255 1.8596255 1.8926169 1.8926169 1.9339175 1.9339175 1.9656104 1.9656104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3764.735 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.13333 3020 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5141057 -6.5140952 -6.5140952 -6.5119993 -6.5119993 -6.5116698 -6.5116698 -6.5045585 -6.5045585 -6.5045345 -6.5045345 -5.7619157 -5.7619157 -3.3039066 -3.3039066 -3.2772240 -3.2772240 -3.2565048 -3.2565048 -1.5150215 -1.5150215 -1.5089603 -1.5089603 -1.5088413 -1.5088413 -1.5057529 -1.5057529 -1.5030659 -1.5030659 -1.5026154 -1.5026154 -1.5020861 -1.5020861 -1.5019195 -1.5019195 -1.4988484 -1.4988484 -1.4969680 -1.4969680 -0.2027109 -0.2027109 -0.1280320 -0.1280320 0.3233075 0.3233075 0.3956281 0.3956281 0.4565906 0.4565906 0.4891995 0.4891995 0.5086588 0.5086588 0.5295397 0.5295397 0.5508473 0.5508473 0.6916387 0.6916387 0.7647903 0.7647903 0.8066829 0.8066829 0.8565951 0.8565951 1.0931458 1.0931458 1.2641767 1.2641767 1.2977082 1.2977082 1.3507835 1.3507835 1.4139086 1.4139086 1.4512211 1.4512211 1.5087198 1.5087198 1.5568318 1.5568318 1.6020300 1.6020300 1.6989490 1.6989490 1.8309176 1.8309176 1.8718029 1.8718029 1.9102873 1.9102873 1.9416492 1.9416492 1.9893382 1.9893382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.15556 3021 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5141100 -6.5140966 -6.5140966 -6.5119948 -6.5119948 -6.5116679 -6.5116679 -6.5045546 -6.5045546 -6.5045321 -6.5045321 -5.7619118 -5.7619118 -3.3039723 -3.3039723 -3.2772175 -3.2772175 -3.2564986 -3.2564986 -1.5146421 -1.5146421 -1.5090755 -1.5090755 -1.5083079 -1.5083079 -1.5058525 -1.5058525 -1.5030135 -1.5030135 -1.5025144 -1.5025144 -1.5021712 -1.5021712 -1.5019475 -1.5019475 -1.4987775 -1.4987775 -1.4969634 -1.4969634 -0.1965299 -0.1965299 -0.1213975 -0.1213975 0.3276383 0.3276383 0.3929977 0.3929977 0.4571832 0.4571832 0.4884359 0.4884359 0.5096102 0.5096102 0.5256457 0.5256457 0.5520170 0.5520170 0.6920045 0.6920045 0.7412880 0.7412880 0.7820208 0.7820208 0.8577444 0.8577444 1.0929774 1.0929774 1.2575695 1.2575695 1.2891595 1.2891595 1.3397251 1.3397251 1.4059880 1.4059880 1.4516992 1.4516992 1.5383896 1.5383896 1.5507249 1.5507249 1.5886910 1.5886910 1.7019459 1.7019459 1.8308910 1.8308910 1.8693867 1.8693867 1.9273130 1.9273130 1.9792795 1.9792795 1.9996716 1.9996716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.17778 3022 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141210 -6.5141210 -6.5141043 -6.5141043 -6.5119904 -6.5119904 -6.5116684 -6.5116684 -6.5045518 -6.5045518 -6.5045315 -6.5045315 -5.7619077 -5.7619077 -3.3040458 -3.3040458 -3.2772105 -3.2772105 -3.2564925 -3.2564925 -1.5142840 -1.5142840 -1.5092300 -1.5092300 -1.5078179 -1.5078179 -1.5060076 -1.5060076 -1.5030228 -1.5030228 -1.5024915 -1.5024915 -1.5022678 -1.5022678 -1.5019676 -1.5019676 -1.4987521 -1.4987521 -1.4969379 -1.4969379 -0.1894521 -0.1894521 -0.1137807 -0.1137807 0.3321889 0.3321889 0.3892147 0.3892147 0.4581962 0.4581962 0.4874099 0.4874099 0.5108681 0.5108681 0.5201041 0.5201041 0.5509442 0.5509442 0.6915037 0.6915037 0.7217169 0.7217169 0.7604050 0.7604050 0.8603025 0.8603025 1.0905647 1.0905647 1.2437008 1.2437008 1.2721241 1.2721241 1.3286895 1.3286895 1.3825184 1.3825184 1.4807291 1.4807291 1.5255176 1.5255176 1.5799853 1.5799853 1.5927437 1.5927437 1.7061825 1.7061825 1.8150737 1.8150737 1.8621072 1.8621072 1.9507719 1.9507719 1.9965652 1.9965652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.20000 3023 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141335 -6.5141335 -6.5141169 -6.5141169 -6.5119904 -6.5119904 -6.5116684 -6.5116684 -6.5045512 -6.5045512 -6.5045319 -6.5045319 -5.7619033 -5.7619033 -3.3041247 -3.3041247 -3.2772032 -3.2772032 -3.2564862 -3.2564862 -1.5138878 -1.5138878 -1.5094881 -1.5094881 -1.5073500 -1.5073500 -1.5061439 -1.5061439 -1.5030978 -1.5030978 -1.5026165 -1.5026165 -1.5023467 -1.5023467 -1.5018798 -1.5018798 -1.4987279 -1.4987279 -1.4969495 -1.4969495 -0.1815066 -0.1815066 -0.1052043 -0.1052043 0.3365942 0.3365942 0.3841999 0.3841999 0.4594296 0.4594296 0.4859914 0.4859914 0.5083524 0.5083524 0.5167614 0.5167614 0.5471420 0.5471420 0.6886914 0.6886914 0.7077406 0.7077406 0.7443290 0.7443290 0.8636103 0.8636103 1.0850124 1.0850124 1.2263240 1.2263240 1.2500065 1.2500065 1.3215273 1.3215273 1.3573421 1.3573421 1.4904528 1.4904528 1.5327610 1.5327610 1.5890488 1.5890488 1.6297168 1.6297168 1.7119976 1.7119976 1.7927580 1.7927580 1.8560890 1.8560890 1.9519768 1.9519768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.22222 3024 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141422 -6.5141422 -6.5141270 -6.5141270 -6.5119917 -6.5119917 -6.5116686 -6.5116686 -6.5045515 -6.5045515 -6.5045330 -6.5045330 -5.7618987 -5.7618987 -3.3042074 -3.3042074 -3.2771965 -3.2771965 -3.2564803 -3.2564803 -1.5134746 -1.5134746 -1.5097024 -1.5097024 -1.5069402 -1.5069402 -1.5061721 -1.5061721 -1.5032349 -1.5032349 -1.5028049 -1.5028049 -1.5023905 -1.5023905 -1.5016874 -1.5016874 -1.4987227 -1.4987227 -1.4969465 -1.4969465 -0.1727322 -0.1727322 -0.0956965 -0.0956965 0.3401705 0.3401705 0.3780704 0.3780704 0.4605039 0.4605039 0.4834491 0.4834491 0.4996253 0.4996253 0.5185825 0.5185825 0.5410122 0.5410122 0.6817505 0.6817505 0.7009883 0.7009883 0.7352581 0.7352581 0.8673947 0.8673947 1.0755366 1.0755366 1.2086967 1.2086967 1.2258280 1.2258280 1.3102795 1.3102795 1.3408143 1.3408143 1.4694034 1.4694034 1.5697977 1.5697977 1.6011178 1.6011178 1.6649025 1.6649025 1.7205850 1.7205850 1.7745210 1.7745210 1.8467214 1.8467214 1.9448434 1.9448434 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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 92 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 1172.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.24444 3025 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141527 -6.5141527 -6.5141372 -6.5141372 -6.5119929 -6.5119929 -6.5116685 -6.5116685 -6.5045497 -6.5045497 -6.5045332 -6.5045332 -5.7618939 -5.7618939 -3.3042920 -3.3042920 -3.2771887 -3.2771887 -3.2564736 -3.2564736 -1.5131034 -1.5131034 -1.5099278 -1.5099278 -1.5067985 -1.5067985 -1.5059062 -1.5059062 -1.5033641 -1.5033641 -1.5029976 -1.5029976 -1.5024179 -1.5024179 -1.5014758 -1.5014758 -1.4986980 -1.4986980 -1.4969735 -1.4969735 -0.1631800 -0.1631800 -0.0852958 -0.0852958 0.3415347 0.3415347 0.3714305 0.3714305 0.4608736 0.4608736 0.4768148 0.4768148 0.4928109 0.4928109 0.5196410 0.5196410 0.5350701 0.5350701 0.6731433 0.6731433 0.6994839 0.6994839 0.7325717 0.7325717 0.8714350 0.8714350 1.0620624 1.0620624 1.1882927 1.1882927 1.2058236 1.2058236 1.2890484 1.2890484 1.3370914 1.3370914 1.4481530 1.4481530 1.5936866 1.5936866 1.6283131 1.6283131 1.6840187 1.6840187 1.7279520 1.7279520 1.7788836 1.7788836 1.8325843 1.8325843 1.9410556 1.9410556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.26667 3026 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141583 -6.5141583 -6.5141476 -6.5141476 -6.5119845 -6.5119845 -6.5116658 -6.5116658 -6.5045475 -6.5045475 -6.5045287 -6.5045287 -5.7618890 -5.7618890 -3.3043761 -3.3043761 -3.2771800 -3.2771800 -3.2564662 -3.2564662 -1.5127360 -1.5127360 -1.5100665 -1.5100665 -1.5068397 -1.5068397 -1.5054315 -1.5054315 -1.5034780 -1.5034780 -1.5031540 -1.5031540 -1.5023601 -1.5023601 -1.5012165 -1.5012165 -1.4986299 -1.4986299 -1.4969372 -1.4969372 -0.1529161 -0.1529161 -0.0740526 -0.0740526 0.3383278 0.3383278 0.3655613 0.3655613 0.4595695 0.4595695 0.4658718 0.4658718 0.4910062 0.4910062 0.5149484 0.5149484 0.5347963 0.5347963 0.6659493 0.6659493 0.7008184 0.7008184 0.7344062 0.7344062 0.8754583 0.8754583 1.0455149 1.0455149 1.1633065 1.1633065 1.1921219 1.1921219 1.2661271 1.2661271 1.3365771 1.3365771 1.4312513 1.4312513 1.6060415 1.6060415 1.6490450 1.6490450 1.6985339 1.6985339 1.7306981 1.7306981 1.8093009 1.8093009 1.8196326 1.8196326 1.9421044 1.9421044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.28889 3027 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141720 -6.5141720 -6.5141549 -6.5141549 -6.5119842 -6.5119842 -6.5116662 -6.5116662 -6.5045465 -6.5045465 -6.5045271 -6.5045271 -5.7618843 -5.7618843 -3.3044601 -3.3044601 -3.2771722 -3.2771722 -3.2564593 -3.2564593 -1.5124112 -1.5124112 -1.5102707 -1.5102707 -1.5069923 -1.5069923 -1.5049024 -1.5049024 -1.5036162 -1.5036162 -1.5033279 -1.5033279 -1.5023225 -1.5023225 -1.5009516 -1.5009516 -1.4986078 -1.4986078 -1.4969418 -1.4969418 -0.1420292 -0.1420292 -0.0620376 -0.0620376 0.3291639 0.3291639 0.3604190 0.3604190 0.4520915 0.4520915 0.4597065 0.4597065 0.4915050 0.4915050 0.5067823 0.5067823 0.5390887 0.5390887 0.6609890 0.6609890 0.7039664 0.7039664 0.7392636 0.7392636 0.8790374 0.8790374 1.0274987 1.0274987 1.1374679 1.1374679 1.1793031 1.1793031 1.2457709 1.2457709 1.3343602 1.3343602 1.4212615 1.4212615 1.6139290 1.6139290 1.6414152 1.6414152 1.7217420 1.7217420 1.7446322 1.7446322 1.7983691 1.7983691 1.8608527 1.8608527 1.9468443 1.9468443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.31111 3028 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141784 -6.5141784 -6.5141562 -6.5141562 -6.5119825 -6.5119825 -6.5116657 -6.5116657 -6.5045452 -6.5045452 -6.5045242 -6.5045242 -5.7618798 -5.7618798 -3.3045400 -3.3045400 -3.2771647 -3.2771647 -3.2564526 -3.2564526 -1.5120664 -1.5120664 -1.5104256 -1.5104256 -1.5071441 -1.5071441 -1.5044230 -1.5044230 -1.5036644 -1.5036644 -1.5033966 -1.5033966 -1.5022691 -1.5022691 -1.5006585 -1.5006585 -1.4985785 -1.4985785 -1.4969388 -1.4969388 -0.1306356 -0.1306356 -0.0493458 -0.0493458 0.3155050 0.3155050 0.3531609 0.3531609 0.4438131 0.4438131 0.4564717 0.4564717 0.4927785 0.4927785 0.4992034 0.4992034 0.5449046 0.5449046 0.6581129 0.6581129 0.7083111 0.7083111 0.7462643 0.7462643 0.8815084 0.8815084 1.0098241 1.0098241 1.1125635 1.1125635 1.1640607 1.1640607 1.2290183 1.2290183 1.3298890 1.3298890 1.4191043 1.4191043 1.6058592 1.6058592 1.6392680 1.6392680 1.7264899 1.7264899 1.7604566 1.7604566 1.8069345 1.8069345 1.9095920 1.9095920 1.9544872 1.9544872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.33333 3029 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141889 -6.5141889 -6.5141650 -6.5141650 -6.5119841 -6.5119841 -6.5116654 -6.5116654 -6.5045452 -6.5045452 -6.5045227 -6.5045227 -5.7618755 -5.7618755 -3.3046167 -3.3046167 -3.2771577 -3.2771577 -3.2564464 -3.2564464 -1.5118309 -1.5118309 -1.5105872 -1.5105872 -1.5073035 -1.5073035 -1.5043475 -1.5043475 -1.5037658 -1.5037658 -1.5032076 -1.5032076 -1.5022260 -1.5022260 -1.5004049 -1.5004049 -1.4985565 -1.4985565 -1.4969619 -1.4969619 -0.1188948 -0.1188948 -0.0361120 -0.0361120 0.2992660 0.2992660 0.3416834 0.3416834 0.4396163 0.4396163 0.4531644 0.4531644 0.4917969 0.4917969 0.4957408 0.4957408 0.5513361 0.5513361 0.6568354 0.6568354 0.7134861 0.7134861 0.7547726 0.7547726 0.8819112 0.8819112 0.9942417 0.9942417 1.0893471 1.0893471 1.1461058 1.1461058 1.2144649 1.2144649 1.3255587 1.3255587 1.4232141 1.4232141 1.5841069 1.5841069 1.6487417 1.6487417 1.7190598 1.7190598 1.7584756 1.7584756 1.8457293 1.8457293 1.9542142 1.9542142 1.9683870 1.9683870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11729.861 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.35556 3030 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142002 -6.5142002 -6.5141749 -6.5141749 -6.5119837 -6.5119837 -6.5116654 -6.5116654 -6.5045451 -6.5045451 -6.5045204 -6.5045204 -5.7618716 -5.7618716 -3.3046879 -3.3046879 -3.2771512 -3.2771512 -3.2564406 -3.2564406 -1.5116836 -1.5116836 -1.5106756 -1.5106756 -1.5074835 -1.5074835 -1.5044367 -1.5044367 -1.5039196 -1.5039196 -1.5028471 -1.5028471 -1.5021485 -1.5021485 -1.5001450 -1.5001450 -1.4985398 -1.4985398 -1.4969630 -1.4969630 -0.1070177 -0.1070177 -0.0225238 -0.0225238 0.2818247 0.2818247 0.3263849 0.3263849 0.4386569 0.4386569 0.4506005 0.4506005 0.4875227 0.4875227 0.4971066 0.4971066 0.5579933 0.5579933 0.6566854 0.6566854 0.7193557 0.7193557 0.7641739 0.7641739 0.8792076 0.8792076 0.9822281 0.9822281 1.0684223 1.0684223 1.1270605 1.1270605 1.1997894 1.1997894 1.3241270 1.3241270 1.4312349 1.4312349 1.5602811 1.5602811 1.6596589 1.6596589 1.7029611 1.7029611 1.7607640 1.7607640 1.8870219 1.8870219 1.9693429 1.9693429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.37778 3031 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142018 -6.5142018 -6.5141777 -6.5141777 -6.5119828 -6.5119828 -6.5116669 -6.5116669 -6.5045464 -6.5045464 -6.5045218 -6.5045218 -5.7618681 -5.7618681 -3.3047503 -3.3047503 -3.2771458 -3.2771458 -3.2564357 -3.2564357 -1.5116017 -1.5116017 -1.5106598 -1.5106598 -1.5075912 -1.5075912 -1.5045496 -1.5045496 -1.5040649 -1.5040649 -1.5024788 -1.5024788 -1.5019848 -1.5019848 -1.4998893 -1.4998893 -1.4985055 -1.4985055 -1.4970212 -1.4970212 -0.0952877 -0.0952877 -0.0088513 -0.0088513 0.2642776 0.2642776 0.3089313 0.3089313 0.4383361 0.4383361 0.4502862 0.4502862 0.4841060 0.4841060 0.4986276 0.4986276 0.5645615 0.5645615 0.6572714 0.6572714 0.7259171 0.7259171 0.7737514 0.7737514 0.8730049 0.8730049 0.9743005 0.9743005 1.0503554 1.0503554 1.1088294 1.1088294 1.1837859 1.1837859 1.3267557 1.3267557 1.4411340 1.4411340 1.5372288 1.5372288 1.6649819 1.6649819 1.6896053 1.6896053 1.7658378 1.7658378 1.9221582 1.9221582 1.9745396 1.9745396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.40000 3032 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142145 -6.5142145 -6.5141842 -6.5141842 -6.5119830 -6.5119830 -6.5116700 -6.5116700 -6.5045477 -6.5045477 -6.5045199 -6.5045199 -5.7618650 -5.7618650 -3.3048055 -3.3048055 -3.2771409 -3.2771409 -3.2564312 -3.2564312 -1.5116183 -1.5116183 -1.5106326 -1.5106326 -1.5077692 -1.5077692 -1.5047017 -1.5047017 -1.5041913 -1.5041913 -1.5023245 -1.5023245 -1.5017553 -1.5017553 -1.4996960 -1.4996960 -1.4985175 -1.4985175 -1.4970169 -1.4970169 -0.0840875 -0.0840875 0.0045128 0.0045128 0.2476023 0.2476023 0.2910010 0.2910010 0.4370126 0.4370126 0.4527137 0.4527137 0.4815751 0.4815751 0.4998580 0.4998580 0.5707342 0.5707342 0.6582190 0.6582190 0.7332085 0.7332085 0.7825265 0.7825265 0.8642871 0.8642871 0.9694683 0.9694683 1.0355949 1.0355949 1.0932259 1.0932259 1.1665725 1.1665725 1.3332137 1.3332137 1.4506479 1.4506479 1.5169622 1.5169622 1.6520011 1.6520011 1.6939079 1.6939079 1.7715067 1.7715067 1.9430681 1.9430681 1.9739251 1.9739251 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11930.367 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 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.42222 3033 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142210 -6.5141896 -6.5141896 -6.5119843 -6.5119843 -6.5116698 -6.5116698 -6.5045476 -6.5045476 -6.5045198 -6.5045198 -5.7618625 -5.7618625 -3.3048507 -3.3048507 -3.2771368 -3.2771368 -3.2564276 -3.2564276 -1.5116577 -1.5116577 -1.5105795 -1.5105795 -1.5078610 -1.5078610 -1.5048092 -1.5048092 -1.5043120 -1.5043120 -1.5022476 -1.5022476 -1.5015106 -1.5015106 -1.4995119 -1.4995119 -1.4985067 -1.4985067 -1.4970397 -1.4970397 -0.0739097 -0.0739097 0.0170042 0.0170042 0.2327291 0.2327291 0.2740272 0.2740272 0.4352700 0.4352700 0.4564148 0.4564148 0.4797537 0.4797537 0.5007138 0.5007138 0.5761990 0.5761990 0.6592780 0.6592780 0.7412451 0.7412451 0.7890758 0.7890758 0.8552515 0.8552515 0.9659685 0.9659685 1.0241199 1.0241199 1.0821688 1.0821688 1.1488662 1.1488662 1.3427089 1.3427089 1.4549772 1.4549772 1.5040837 1.5040837 1.6325154 1.6325154 1.7047022 1.7047022 1.7767756 1.7767756 1.9427578 1.9427578 1.9779114 1.9779114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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 90 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 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.44444 3034 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142332 -6.5142332 -6.5141945 -6.5141945 -6.5119842 -6.5119842 -6.5116729 -6.5116729 -6.5045489 -6.5045489 -6.5045209 -6.5045209 -5.7618605 -5.7618605 -3.3048859 -3.3048859 -3.2771339 -3.2771339 -3.2564250 -3.2564250 -1.5117541 -1.5117541 -1.5105497 -1.5105497 -1.5079644 -1.5079644 -1.5049694 -1.5049694 -1.5044080 -1.5044080 -1.5022631 -1.5022631 -1.5012932 -1.5012932 -1.4993873 -1.4993873 -1.4984757 -1.4984757 -1.4970640 -1.4970640 -0.0653639 -0.0653639 0.0278346 0.0278346 0.2205579 0.2205579 0.2593471 0.2593471 0.4337454 0.4337454 0.4600495 0.4600495 0.4785131 0.4785131 0.5012063 0.5012063 0.5806461 0.5806461 0.6602391 0.6602391 0.7499526 0.7499526 0.7915166 0.7915166 0.8484642 0.8484642 0.9627466 0.9627466 1.0152717 1.0152717 1.0773557 1.0773557 1.1314947 1.1314947 1.3542712 1.3542712 1.4479849 1.4479849 1.5044385 1.5044385 1.6132426 1.6132426 1.7151939 1.7151939 1.7811053 1.7811053 1.9336079 1.9336079 1.9769920 1.9769920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1140.624 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.46667 3035 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142357 -6.5142357 -6.5141959 -6.5141959 -6.5119806 -6.5119806 -6.5116734 -6.5116734 -6.5045476 -6.5045476 -6.5045179 -6.5045179 -5.7618592 -5.7618592 -3.3049089 -3.3049089 -3.2771314 -3.2771314 -3.2564225 -3.2564225 -1.5117644 -1.5117644 -1.5104849 -1.5104849 -1.5080395 -1.5080395 -1.5049850 -1.5049850 -1.5044457 -1.5044457 -1.5021949 -1.5021949 -1.5011410 -1.5011410 -1.4992973 -1.4992973 -1.4984626 -1.4984626 -1.4970425 -1.4970425 -0.0591236 -0.0591236 0.0360007 0.0360007 0.2119174 0.2119174 0.2483470 0.2483470 0.4326745 0.4326745 0.4628391 0.4628391 0.4777806 0.4777806 0.5014288 0.5014288 0.5837987 0.5837987 0.6609645 0.6609645 0.7589915 0.7589915 0.7888646 0.7888646 0.8453167 0.8453167 0.9600052 0.9600052 1.0086490 1.0086490 1.0791111 1.0791111 1.1153571 1.1153571 1.3665731 1.3665731 1.4345044 1.4345044 1.5128958 1.5128958 1.5964998 1.5964998 1.7235522 1.7235522 1.7840424 1.7840424 1.9253072 1.9253072 1.9719947 1.9719947 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 90 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 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.50000 0.48889 3036 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142363 -6.5142363 -6.5141957 -6.5141957 -6.5119800 -6.5119800 -6.5116726 -6.5116726 -6.5045475 -6.5045475 -6.5045161 -6.5045161 -5.7618584 -5.7618584 -3.3049205 -3.3049205 -3.2771300 -3.2771300 -3.2564214 -3.2564214 -1.5117757 -1.5117757 -1.5104596 -1.5104596 -1.5080371 -1.5080371 -1.5050129 -1.5050129 -1.5044475 -1.5044475 -1.5021853 -1.5021853 -1.5010547 -1.5010547 -1.4992389 -1.4992389 -1.4984518 -1.4984518 -1.4970242 -1.4970242 -0.0558109 -0.0558109 0.0404447 0.0404447 0.2074361 0.2074361 0.2423833 0.2423833 0.4321296 0.4321296 0.4643322 0.4643322 0.4774569 0.4774569 0.5014952 0.5014952 0.5854346 0.5854346 0.6613524 0.6613524 0.7669086 0.7669086 0.7834118 0.7834118 0.8446375 0.8446375 0.9584256 0.9584256 1.0048997 1.0048997 1.0854697 1.0854697 1.1021075 1.1021075 1.3763248 1.3763248 1.4233151 1.4233151 1.5205468 1.5205468 1.5855774 1.5855774 1.7282293 1.7282293 1.7854738 1.7854738 1.9206371 1.9206371 1.9687222 1.9687222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.00000 3037 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140938 -6.5140850 -6.5140713 -6.5140663 -6.5119929 -6.5119918 -6.5116833 -6.5116833 -6.5045901 -6.5045844 -6.5045249 -6.5045070 -5.7619275 -5.7619269 -3.3037070 -3.3037069 -3.2772460 -3.2772452 -3.2565244 -3.2565239 -1.5163027 -1.5161918 -1.5102522 -1.5102059 -1.5084698 -1.5083000 -1.5054689 -1.5053373 -1.5037644 -1.5037190 -1.5023101 -1.5022388 -1.5020497 -1.5019939 -1.5012185 -1.5011212 -1.4993657 -1.4992929 -1.4967324 -1.4966759 -0.2589740 -0.2346278 -0.0847151 -0.0827839 0.1796327 0.1863478 0.3994896 0.4417543 0.4968511 0.5001280 0.5019677 0.5029642 0.5049604 0.5073895 0.5239943 0.5253106 0.5585441 0.5630517 0.7835290 0.7861376 0.8487635 0.8524909 0.8693200 0.8824214 0.9920256 1.0010259 1.0087074 1.0376458 1.0828912 1.1128627 1.1642002 1.1788504 1.3254234 1.3468776 1.4009360 1.4095268 1.4425726 1.4554402 1.5797143 1.6198813 1.6238618 1.6313148 1.6689027 1.6860351 1.6937778 1.7028194 1.8415248 1.8487457 1.8808298 1.8869110 1.9116441 1.9361938 1.9617938 1.9642699 1.9661156 1.9744149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.02222 3038 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140919 -6.5140839 -6.5140710 -6.5140663 -6.5119887 -6.5119878 -6.5116832 -6.5116832 -6.5045878 -6.5045834 -6.5045241 -6.5045068 -5.7619272 -5.7619265 -3.3037129 -3.3037124 -3.2772452 -3.2772446 -3.2565235 -3.2565233 -1.5162577 -1.5161544 -1.5102018 -1.5101603 -1.5084509 -1.5082661 -1.5054812 -1.5053468 -1.5037500 -1.5036981 -1.5022998 -1.5022329 -1.5020353 -1.5019901 -1.5011997 -1.5011211 -1.4993586 -1.4992820 -1.4967220 -1.4966259 -0.2584645 -0.2341297 -0.0842547 -0.0823180 0.1801575 0.1868641 0.3995382 0.4415806 0.4960759 0.4994282 0.5023612 0.5031913 0.5048227 0.5070914 0.5243437 0.5258946 0.5585571 0.5634044 0.7831921 0.7861214 0.8439963 0.8523991 0.8680054 0.8777848 0.9866461 0.9950494 1.0098838 1.0385503 1.0834491 1.1134092 1.1711327 1.1858852 1.3233891 1.3384654 1.3971270 1.3994190 1.4603430 1.4743600 1.5795859 1.5958953 1.6223957 1.6434238 1.6580637 1.6822190 1.7019683 1.7186530 1.8230004 1.8467747 1.8644385 1.9012019 1.9086134 1.9264430 1.9389708 1.9739058 1.9863567 1.9865666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.04444 3039 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140924 -6.5140886 -6.5140710 -6.5140644 -6.5119908 -6.5119901 -6.5116835 -6.5116818 -6.5045870 -6.5045868 -6.5045214 -6.5045074 -5.7619263 -5.7619254 -3.3037312 -3.3037286 -3.2772434 -3.2772431 -3.2565223 -3.2565217 -1.5161142 -1.5160550 -1.5100409 -1.5100297 -1.5085335 -1.5083334 -1.5055228 -1.5053746 -1.5037117 -1.5036691 -1.5023118 -1.5021843 -1.5020678 -1.5019854 -1.5012530 -1.5012070 -1.4993513 -1.4992775 -1.4967432 -1.4966574 -0.2569369 -0.2326366 -0.0828763 -0.0809243 0.1817290 0.1884098 0.3996711 0.4410440 0.4943857 0.4978734 0.5025541 0.5032460 0.5047495 0.5064888 0.5253427 0.5274017 0.5585611 0.5644152 0.7816065 0.7859118 0.8316896 0.8520919 0.8575415 0.8723660 0.9718057 0.9786890 1.0127501 1.0408963 1.0850846 1.1150041 1.1903309 1.2053323 1.3110571 1.3144957 1.3965468 1.4041459 1.4911744 1.5085018 1.5656566 1.5789116 1.6225164 1.6252720 1.6479072 1.7026328 1.7086904 1.7376617 1.7906569 1.8352866 1.8442587 1.8839275 1.8970893 1.9308331 1.9361143 1.9719279 1.9787455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.06667 3040 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140961 -6.5140883 -6.5140843 -6.5140763 -6.5119927 -6.5119924 -6.5116821 -6.5116817 -6.5045871 -6.5045870 -6.5045203 -6.5045073 -5.7619246 -5.7619239 -3.3037600 -3.3037589 -3.2772404 -3.2772404 -3.2565199 -3.2565195 -1.5159781 -1.5158795 -1.5099193 -1.5099061 -1.5086846 -1.5084866 -1.5055925 -1.5054090 -1.5036707 -1.5035990 -1.5022948 -1.5021747 -1.5020799 -1.5020627 -1.5013373 -1.5012905 -1.4993383 -1.4992603 -1.4967576 -1.4966697 -0.2543940 -0.2301514 -0.0805829 -0.0786066 0.1843420 0.1909784 0.3998510 0.4401044 0.4924686 0.4960378 0.5015685 0.5024005 0.5050579 0.5061214 0.5268379 0.5293378 0.5584344 0.5659348 0.7763413 0.7847888 0.8174944 0.8376421 0.8514655 0.8707976 0.9503522 0.9551413 1.0162979 1.0440828 1.0877401 1.1175703 1.2180278 1.2329956 1.2850106 1.2875341 1.4110991 1.4202320 1.5084026 1.5442925 1.5543904 1.5747198 1.5974927 1.6223547 1.6509361 1.7032960 1.7288869 1.7438449 1.7612987 1.8030248 1.8388771 1.8631274 1.8756535 1.9243081 1.9340873 1.9712052 1.9737860 1.9941636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.08889 3041 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140971 -6.5140935 -6.5140882 -6.5140860 -6.5119929 -6.5119922 -6.5116830 -6.5116781 -6.5045867 -6.5045854 -6.5045218 -6.5045068 -5.7619224 -5.7619215 -3.3037998 -3.3037980 -3.2772366 -3.2772356 -3.2565162 -3.2565161 -1.5157437 -1.5156693 -1.5096660 -1.5096509 -1.5087712 -1.5086056 -1.5055796 -1.5055001 -1.5035909 -1.5035384 -1.5022703 -1.5021770 -1.5021735 -1.5021243 -1.5014334 -1.5014288 -1.4992979 -1.4992444 -1.4968099 -1.4966690 -0.2508404 -0.2266801 -0.0773832 -0.0753735 0.1879870 0.1945574 0.4000195 0.4387030 0.4906078 0.4942253 0.4997245 0.5006635 0.5050510 0.5059714 0.5286085 0.5312528 0.5580293 0.5676885 0.7633471 0.7803277 0.8087238 0.8176728 0.8503129 0.8689782 0.9254552 0.9273733 1.0200705 1.0477830 1.0913608 1.1210627 1.2419609 1.2449428 1.2697780 1.2765233 1.4302437 1.4328528 1.5008279 1.5521025 1.5716304 1.5801558 1.5994127 1.6210599 1.6561579 1.7033243 1.7148725 1.7374444 1.7579964 1.7706337 1.8291832 1.8448698 1.8588215 1.9064210 1.9180238 1.9754106 1.9798055 1.9897557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.11111 3042 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140977 -6.5140974 -6.5140915 -6.5140903 -6.5119923 -6.5119915 -6.5116817 -6.5116777 -6.5045859 -6.5045846 -6.5045202 -6.5045058 -5.7619196 -5.7619187 -3.3038494 -3.3038475 -3.2772319 -3.2772309 -3.2565120 -3.2565120 -1.5154155 -1.5153534 -1.5093572 -1.5093473 -1.5088267 -1.5086936 -1.5056638 -1.5055621 -1.5034971 -1.5034466 -1.5022861 -1.5022701 -1.5021932 -1.5020807 -1.5015439 -1.5015393 -1.4992732 -1.4992145 -1.4968202 -1.4966731 -0.2462829 -0.2222307 -0.0732884 -0.0712383 0.1926505 0.1991281 0.4001006 0.4367894 0.4889203 0.4925782 0.4971228 0.4982892 0.5042374 0.5056554 0.5303457 0.5328076 0.5572018 0.5692964 0.7440692 0.7676510 0.8053644 0.8066234 0.8481285 0.8645306 0.8978251 0.9011639 1.0240063 1.0519173 1.0959083 1.1254568 1.2178145 1.2230641 1.2988896 1.3118295 1.4158678 1.4485879 1.5112340 1.5321137 1.5751805 1.6089404 1.6181430 1.6297311 1.6674301 1.6873060 1.7005012 1.7235149 1.7439188 1.7577972 1.8174637 1.8251871 1.8441074 1.8823873 1.9042328 1.9818847 1.9870075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.13333 3043 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5141041 -6.5140983 -6.5140930 -6.5119922 -6.5119918 -6.5116803 -6.5116782 -6.5045852 -6.5045844 -6.5045197 -6.5045075 -5.7619163 -5.7619154 -3.3039083 -3.3039056 -3.2772265 -3.2772255 -3.2565074 -3.2565069 -1.5151030 -1.5149981 -1.5092359 -1.5091196 -1.5086685 -1.5086520 -1.5057900 -1.5056589 -1.5034199 -1.5033463 -1.5024065 -1.5024061 -1.5021344 -1.5020250 -1.5017037 -1.5016643 -1.4992468 -1.4991860 -1.4968326 -1.4967496 -0.2407311 -0.2168150 -0.0683154 -0.0662195 0.1983130 0.2046646 0.4000012 0.4343229 0.4874131 0.4910472 0.4934619 0.4952946 0.5023325 0.5049078 0.5316318 0.5337035 0.5560043 0.5702963 0.7238788 0.7487338 0.7999739 0.8079677 0.8428993 0.8523057 0.8697873 0.8848025 1.0281369 1.0564724 1.1012976 1.1306757 1.1895676 1.1962373 1.3400374 1.3510938 1.3876580 1.4417187 1.5284583 1.5326787 1.5773969 1.6068032 1.6325938 1.6590925 1.6638488 1.6904011 1.6929566 1.6996771 1.7370634 1.7495406 1.8042697 1.8061124 1.8265499 1.8565590 1.8985361 1.9882860 1.9975493 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)) : 0.030 3976.789 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= 0.45833 0.00000 0.15556 3044 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5141057 -6.5141049 -6.5141001 -6.5119902 -6.5119858 -6.5116772 -6.5116755 -6.5045833 -6.5045810 -6.5045156 -6.5045033 -5.7619123 -5.7619116 -3.3039731 -3.3039723 -3.2772191 -3.2772181 -3.2565010 -3.2565009 -1.5146970 -1.5146391 -1.5092795 -1.5091605 -1.5082664 -1.5082199 -1.5058803 -1.5057464 -1.5033169 -1.5032249 -1.5025167 -1.5025009 -1.5020406 -1.5019334 -1.5017993 -1.5017883 -1.4992076 -1.4991368 -1.4968042 -1.4967515 -0.2341973 -0.2104483 -0.0624873 -0.0603423 0.2049490 0.2111330 0.3996166 0.4312830 0.4859627 0.4877912 0.4891068 0.4916483 0.4994513 0.5036453 0.5319794 0.5336535 0.5548861 0.5703131 0.7061894 0.7304475 0.7933837 0.8108545 0.8263255 0.8344437 0.8525908 0.8781782 1.0324552 1.0613940 1.1073878 1.1364991 1.1638581 1.1712255 1.3511699 1.3821316 1.3946727 1.4178514 1.5270166 1.5478662 1.5856368 1.5926783 1.6411503 1.6589385 1.6744327 1.6769119 1.6858987 1.7149517 1.7403498 1.7412057 1.7896472 1.7963724 1.8120767 1.8340101 1.8989593 1.9906182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.17778 3045 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141188 -6.5141171 -6.5141129 -6.5141078 -6.5119924 -6.5119858 -6.5116769 -6.5116755 -6.5045838 -6.5045804 -6.5045139 -6.5045026 -5.7619082 -5.7619076 -3.3040466 -3.3040461 -3.2772123 -3.2772117 -3.2564949 -3.2564949 -1.5143331 -1.5142704 -1.5094635 -1.5093620 -1.5077620 -1.5077030 -1.5060418 -1.5059080 -1.5032616 -1.5031687 -1.5026475 -1.5026101 -1.5020440 -1.5020340 -1.5018568 -1.5017690 -1.4991882 -1.4990956 -1.4968197 -1.4968032 -0.2266989 -0.2031514 -0.0558355 -0.0536421 0.2125254 0.2184845 0.3988205 0.4276271 0.4783977 0.4841947 0.4843163 0.4884778 0.4965116 0.5021371 0.5310842 0.5324358 0.5544945 0.5692886 0.6926950 0.7162194 0.7781343 0.7986840 0.8157845 0.8233648 0.8454190 0.8748996 1.0368493 1.0664574 1.1136255 1.1381952 1.1462866 1.1500180 1.3184929 1.3827923 1.4284601 1.4292976 1.5150079 1.5506595 1.5760935 1.5895183 1.6395866 1.6637015 1.6730949 1.6749954 1.6845438 1.7212526 1.7374864 1.7425178 1.7758073 1.7923608 1.8185342 1.8336903 1.9031068 1.9937739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.20000 3046 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141308 -6.5141273 -6.5141199 -6.5141148 -6.5119909 -6.5119855 -6.5116752 -6.5116743 -6.5045796 -6.5045795 -6.5045108 -6.5045006 -5.7619037 -5.7619031 -3.3041253 -3.3041239 -3.2772048 -3.2772044 -3.2564882 -3.2564872 -1.5139433 -1.5138886 -1.5096844 -1.5095442 -1.5071932 -1.5071914 -1.5062015 -1.5060470 -1.5032215 -1.5031819 -1.5027217 -1.5026680 -1.5022015 -1.5021099 -1.5017516 -1.5016711 -1.4991220 -1.4990493 -1.4968284 -1.4968108 -0.2182574 -0.1949509 -0.0484017 -0.0461656 0.2209989 0.2266543 0.3974575 0.4232595 0.4643083 0.4754570 0.4815019 0.4853542 0.4945497 0.5010327 0.5291344 0.5300810 0.5550743 0.5675843 0.6838613 0.7072080 0.7559093 0.7714724 0.8198752 0.8203224 0.8394947 0.8724512 1.0410605 1.0711218 1.1171755 1.1217579 1.1365942 1.1514915 1.2857988 1.3515367 1.4468127 1.4661854 1.4957186 1.5457851 1.5677265 1.5821453 1.6394353 1.6563471 1.6632950 1.6768957 1.6917902 1.7129110 1.7372553 1.7464716 1.7771093 1.7828348 1.8467854 1.8647759 1.9112319 1.9977856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.22222 3047 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141395 -6.5141350 -6.5141259 -6.5141228 -6.5119890 -6.5119836 -6.5116718 -6.5116696 -6.5045786 -6.5045751 -6.5045047 -6.5044959 -5.7618989 -5.7618985 -3.3042064 -3.3042060 -3.2771965 -3.2771962 -3.2564800 -3.2564796 -1.5135236 -1.5134746 -1.5098726 -1.5097370 -1.5066484 -1.5066126 -1.5062667 -1.5061827 -1.5032410 -1.5032393 -1.5027999 -1.5026518 -1.5022785 -1.5022333 -1.5015860 -1.5015201 -1.4990754 -1.4989699 -1.4968061 -1.4967686 -0.2089014 -0.1858821 -0.0402433 -0.0379766 0.2303076 0.2355498 0.3952671 0.4179206 0.4461541 0.4627796 0.4774906 0.4812179 0.4938291 0.5007150 0.5264838 0.5268374 0.5562912 0.5656150 0.6792433 0.7031369 0.7328125 0.7460489 0.8186386 0.8239724 0.8344206 0.8705307 1.0446446 1.0741002 1.1085871 1.1127977 1.1377577 1.1583631 1.2548019 1.3197867 1.4420958 1.4725107 1.4855217 1.5260638 1.5837028 1.5884619 1.6337808 1.6361059 1.6598261 1.6618507 1.6948839 1.7034112 1.7376663 1.7476320 1.7965990 1.8035725 1.8781834 1.9051904 1.9277233 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 93 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 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.24444 3048 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141517 -6.5141496 -6.5141318 -6.5141261 -6.5119908 -6.5119862 -6.5116713 -6.5116713 -6.5045785 -6.5045785 -6.5045022 -6.5044942 -5.7618942 -5.7618939 -3.3042904 -3.3042898 -3.2771891 -3.2771886 -3.2564731 -3.2564727 -1.5131321 -1.5130809 -1.5101295 -1.5100556 -1.5066149 -1.5064311 -1.5058898 -1.5058217 -1.5033990 -1.5033551 -1.5028783 -1.5027677 -1.5024008 -1.5023168 -1.5014068 -1.5013332 -1.4990377 -1.4989579 -1.4968336 -1.4968210 -0.1986682 -0.1759920 -0.0314369 -0.0291620 0.2403612 0.2450270 0.3916417 0.4109861 0.4257517 0.4473923 0.4721291 0.4759699 0.4940107 0.5010238 0.5229277 0.5232444 0.5576644 0.5634886 0.6779401 0.7028611 0.7118379 0.7236021 0.8170295 0.8200616 0.8363135 0.8695483 1.0471180 1.0736880 1.1010107 1.1099368 1.1456814 1.1634177 1.2276920 1.2890559 1.4237136 1.4472924 1.4774045 1.5013966 1.5953691 1.6166834 1.6195168 1.6226867 1.6450072 1.6539378 1.6930630 1.7015101 1.7411231 1.7474608 1.8318908 1.8421863 1.8996105 1.9463757 1.9594494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.26667 3049 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141661 -6.5141522 -6.5141433 -6.5141431 -6.5119860 -6.5119846 -6.5116709 -6.5116707 -6.5045808 -6.5045793 -6.5044962 -6.5044901 -5.7618894 -5.7618890 -3.3043758 -3.3043751 -3.2771809 -3.2771800 -3.2564660 -3.2564658 -1.5127295 -1.5127180 -1.5103739 -1.5102390 -1.5067818 -1.5065680 -1.5052471 -1.5052239 -1.5035420 -1.5035289 -1.5030645 -1.5029500 -1.5023959 -1.5023439 -1.5011604 -1.5011244 -1.4989963 -1.4988962 -1.4968471 -1.4968200 -0.1876059 -0.1653408 -0.0220885 -0.0198406 0.2510147 0.2548559 0.3845816 0.4012665 0.4063750 0.4316915 0.4655398 0.4696006 0.4946975 0.5016592 0.5184045 0.5194134 0.5588197 0.5610731 0.6790246 0.6943599 0.7048550 0.7049809 0.8111348 0.8141978 0.8427618 0.8699855 1.0484921 1.0706283 1.0988967 1.1125155 1.1550882 1.1608483 1.2106173 1.2603224 1.4005851 1.4213380 1.4556324 1.4754069 1.5716965 1.5970908 1.6126562 1.6287117 1.6557721 1.6597764 1.6971956 1.7181438 1.7471848 1.7518371 1.8748009 1.8819156 1.9162245 1.9795483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.28889 3050 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141780 -6.5141760 -6.5141530 -6.5141500 -6.5119855 -6.5119835 -6.5116722 -6.5116722 -6.5045821 -6.5045808 -6.5044921 -6.5044873 -5.7618847 -5.7618844 -3.3044596 -3.3044594 -3.2771731 -3.2771724 -3.2564590 -3.2564590 -1.5124124 -1.5123743 -1.5106114 -1.5104438 -1.5069813 -1.5068244 -1.5046732 -1.5046385 -1.5036980 -1.5036951 -1.5032281 -1.5031789 -1.5023488 -1.5023273 -1.5009522 -1.5009038 -1.4989444 -1.4988487 -1.4968725 -1.4968390 -0.1757810 -0.1540134 -0.0123396 -0.0101736 0.2619948 0.2646271 0.3699379 0.3878058 0.3932187 0.4179138 0.4579389 0.4621991 0.4955688 0.5023110 0.5133359 0.5150485 0.5582793 0.5594703 0.6809893 0.6813531 0.6904654 0.7081067 0.8010989 0.8105329 0.8503183 0.8718855 1.0495095 1.0675694 1.1005221 1.1177297 1.1458267 1.1644785 1.2092812 1.2351907 1.3764147 1.3954052 1.4299401 1.4491351 1.5427769 1.5689612 1.5899816 1.6100333 1.6704078 1.6828995 1.7150646 1.7463769 1.7621713 1.7633533 1.9082741 1.9199106 1.9445318 1.9957414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.31111 3051 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141851 -6.5141564 -6.5141550 -6.5119829 -6.5119793 -6.5116687 -6.5116679 -6.5045817 -6.5045797 -6.5044854 -6.5044815 -5.7618801 -5.7618796 -3.3045402 -3.3045394 -3.2771648 -3.2771647 -3.2564519 -3.2564518 -1.5120686 -1.5120319 -1.5107699 -1.5105935 -1.5070767 -1.5069552 -1.5041879 -1.5041136 -1.5038146 -1.5037191 -1.5033339 -1.5033309 -1.5022661 -1.5022603 -1.5006872 -1.5006502 -1.4988634 -1.4987797 -1.4968611 -1.4967813 -0.1632788 -0.1421204 -0.0023845 -0.0003831 0.2726771 0.2735465 0.3508576 0.3723097 0.3841724 0.4056387 0.4497945 0.4541976 0.4963837 0.5026382 0.5080201 0.5103453 0.5551779 0.5594186 0.6716576 0.6780342 0.6865447 0.7108836 0.7913352 0.8074038 0.8583879 0.8747588 1.0509342 1.0657095 1.1013777 1.1224191 1.1288765 1.1718127 1.2166559 1.2173364 1.3528438 1.3700809 1.4035245 1.4232135 1.5138366 1.5400934 1.5653826 1.5866627 1.6805335 1.6954321 1.7351604 1.7578939 1.7913015 1.8039352 1.9214057 1.9643077 1.9824410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3252.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.33333 3052 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141958 -6.5141932 -6.5141627 -6.5141615 -6.5119806 -6.5119769 -6.5116678 -6.5116645 -6.5045794 -6.5045785 -6.5044834 -6.5044787 -5.7618757 -5.7618753 -3.3046160 -3.3046157 -3.2771579 -3.2771564 -3.2564456 -3.2564454 -1.5117503 -1.5116805 -1.5109409 -1.5107669 -1.5072304 -1.5071053 -1.5041875 -1.5041106 -1.5036607 -1.5035215 -1.5032147 -1.5032075 -1.5022275 -1.5022257 -1.5004139 -1.5003298 -1.4988554 -1.4987409 -1.4968452 -1.4967487 -0.1502170 -0.1298153 0.0075113 0.0092328 0.2800204 0.2812563 0.3340953 0.3586686 0.3745144 0.3927877 0.4418735 0.4463921 0.4968624 0.5008157 0.5042960 0.5055719 0.5519634 0.5585608 0.6657594 0.6710534 0.6898599 0.7121146 0.7831131 0.8064887 0.8666467 0.8778082 1.0523413 1.0647241 1.0919533 1.1228686 1.1252323 1.1746644 1.2127144 1.2269793 1.3308658 1.3458306 1.3775736 1.3979949 1.4855557 1.5113761 1.5406700 1.5624552 1.6892898 1.7055088 1.7452047 1.7664210 1.8343363 1.8519661 1.9318439 1.9992316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.826 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.35556 3053 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142026 -6.5142012 -6.5141728 -6.5141619 -6.5119768 -6.5119768 -6.5116670 -6.5116646 -6.5045803 -6.5045788 -6.5044827 -6.5044758 -5.7618717 -5.7618713 -3.3046865 -3.3046856 -3.2771512 -3.2771499 -3.2564401 -3.2564396 -1.5114716 -1.5113955 -1.5110420 -1.5109504 -1.5073521 -1.5072658 -1.5042614 -1.5042079 -1.5038352 -1.5036342 -1.5028251 -1.5027297 -1.5022199 -1.5021571 -1.5001478 -1.5000680 -1.4987955 -1.4987042 -1.4968810 -1.4967557 -0.1367546 -0.1173121 0.0169939 0.0182826 0.2815460 0.2829149 0.3263335 0.3510963 0.3628001 0.3781074 0.4349714 0.4395878 0.4953649 0.4962787 0.5013692 0.5035140 0.5488878 0.5569257 0.6624656 0.6665174 0.6927539 0.7111589 0.7777934 0.8089902 0.8747555 0.8801051 1.0503065 1.0630901 1.0804362 1.1171121 1.1315971 1.1776307 1.2196613 1.2383351 1.3113870 1.3231483 1.3527786 1.3738550 1.4582961 1.4833008 1.5165039 1.5384069 1.6977053 1.7156346 1.7508683 1.7745940 1.8820871 1.8995771 1.9428693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6772.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.37778 3054 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142096 -6.5141810 -6.5141796 -6.5119763 -6.5119761 -6.5116676 -6.5116653 -6.5045810 -6.5045797 -6.5044808 -6.5044761 -5.7618682 -5.7618678 -3.3047508 -3.3047497 -3.2771456 -3.2771439 -3.2564352 -3.2564346 -1.5112783 -1.5112439 -1.5111117 -1.5111110 -1.5074987 -1.5074401 -1.5043682 -1.5043262 -1.5040028 -1.5039064 -1.5024348 -1.5024079 -1.5021709 -1.5021009 -1.4999242 -1.4998045 -1.4987606 -1.4986706 -1.4968965 -1.4967753 -0.1231161 -0.1049169 0.0256145 0.0262877 0.2754879 0.2771152 0.3305537 0.3491901 0.3516710 0.3615671 0.4295335 0.4341488 0.4890215 0.4927835 0.4994216 0.5027696 0.5462004 0.5546574 0.6609495 0.6639545 0.6942133 0.7082227 0.7765427 0.8151145 0.8806198 0.8822620 1.0405862 1.0581373 1.0789543 1.1100947 1.1404341 1.1844418 1.2312992 1.2493974 1.2956655 1.3025864 1.3297372 1.3511515 1.4324030 1.4561678 1.4934558 1.5150485 1.7059399 1.7259162 1.7547176 1.7822228 1.9302654 1.9364200 1.9624277 1.9962483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8284.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.40000 3055 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142148 -6.5141859 -6.5141827 -6.5119735 -6.5119728 -6.5116650 -6.5116649 -6.5045806 -6.5045800 -6.5044781 -6.5044749 -5.7618651 -5.7618646 -3.3048054 -3.3048035 -3.2771402 -3.2771396 -3.2564306 -3.2564302 -1.5113127 -1.5112736 -1.5109866 -1.5109734 -1.5075562 -1.5075132 -1.5044317 -1.5043727 -1.5041171 -1.5040296 -1.5022365 -1.5022332 -1.5019238 -1.5018676 -1.4996446 -1.4996007 -1.4987200 -1.4986652 -1.4968158 -1.4967971 -0.1096161 -0.0930611 0.0327482 0.0328483 0.2659301 0.2696899 0.3319287 0.3429882 0.3436904 0.3583699 0.4255625 0.4300241 0.4820047 0.4871251 0.4988124 0.5017273 0.5441130 0.5520272 0.6605493 0.6627358 0.6940593 0.7041844 0.7797896 0.8242475 0.8783805 0.8885293 1.0284957 1.0483369 1.0840926 1.1073292 1.1497769 1.1929077 1.2445724 1.2576131 1.2849693 1.2863891 1.3092302 1.3303333 1.4082607 1.4302922 1.4720224 1.4928521 1.7140427 1.7360219 1.7577484 1.7887947 1.9506214 1.9762440 1.9787160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10997.979 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.42222 3056 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142218 -6.5141901 -6.5141899 -6.5119724 -6.5119684 -6.5116667 -6.5116641 -6.5045813 -6.5045794 -6.5044749 -6.5044738 -5.7618625 -5.7618623 -3.3048503 -3.3048502 -3.2771358 -3.2771354 -3.2564268 -3.2564264 -1.5114135 -1.5113562 -1.5108519 -1.5108346 -1.5076552 -1.5076550 -1.5044958 -1.5044316 -1.5042370 -1.5041686 -1.5021857 -1.5021118 -1.5016214 -1.5016051 -1.4994493 -1.4994400 -1.4986796 -1.4986646 -1.4968268 -1.4968009 -0.0967022 -0.0823625 0.0372982 0.0381975 0.2590808 0.2630763 0.3167485 0.3255925 0.3545179 0.3675966 0.4228276 0.4270091 0.4743701 0.4804077 0.4983571 0.5005488 0.5427243 0.5493512 0.6607569 0.6622993 0.6928535 0.6999363 0.7870507 0.8354217 0.8727863 0.8926922 1.0187190 1.0359417 1.0914147 1.1085815 1.1588222 1.1999904 1.2578555 1.2589753 1.2717631 1.2873963 1.2925759 1.3120570 1.3863765 1.4060531 1.4529259 1.4721937 1.7218098 1.7444418 1.7611083 1.7935347 1.9562662 1.9757073 1.9979821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.44444 3057 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142268 -6.5141939 -6.5141936 -6.5119721 -6.5119682 -6.5116670 -6.5116645 -6.5045815 -6.5045799 -6.5044735 -6.5044731 -5.7618605 -5.7618604 -3.3048851 -3.3048851 -3.2771326 -3.2771322 -3.2564240 -3.2564237 -1.5114947 -1.5114483 -1.5107455 -1.5107322 -1.5077429 -1.5077314 -1.5045469 -1.5044864 -1.5043434 -1.5042782 -1.5021660 -1.5020947 -1.5013790 -1.5013719 -1.4993075 -1.4993014 -1.4986609 -1.4986360 -1.4968377 -1.4968184 -0.0850019 -0.0736577 0.0399534 0.0413885 0.2567140 0.2596394 0.3012165 0.3079980 0.3667573 0.3770364 0.4211497 0.4248661 0.4666781 0.4729965 0.4979536 0.4994336 0.5420302 0.5469256 0.6612227 0.6622509 0.6914389 0.6961409 0.7973702 0.8473183 0.8642710 0.8937457 1.0122952 1.0242997 1.0991102 1.1112994 1.1672396 1.2025179 1.2568198 1.2604520 1.2729869 1.2826073 1.2936181 1.2978713 1.3676809 1.3840182 1.4372689 1.4536780 1.7290911 1.7486730 1.7670581 1.7956638 1.9564562 1.9787990 1.9883372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6598.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.46667 3058 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142317 -6.5142303 -6.5141966 -6.5141962 -6.5119718 -6.5119681 -6.5116672 -6.5116647 -6.5045816 -6.5045801 -6.5044726 -6.5044724 -5.7618592 -5.7618591 -3.3049088 -3.3049087 -3.2771305 -3.2771301 -3.2564221 -3.2564218 -1.5115484 -1.5115138 -1.5106729 -1.5106641 -1.5078040 -1.5077814 -1.5045733 -1.5045209 -1.5044188 -1.5043609 -1.5021546 -1.5020817 -1.5012123 -1.5012108 -1.4992083 -1.4992057 -1.4986478 -1.4986123 -1.4968437 -1.4968317 -0.0753620 -0.0679593 0.0412431 0.0426038 0.2592772 0.2604377 0.2869032 0.2917427 0.3776800 0.3845562 0.4204458 0.4233089 0.4603334 0.4656117 0.4976926 0.4985372 0.5419586 0.5449284 0.6617116 0.6623020 0.6904755 0.6931791 0.8097688 0.8496410 0.8629477 0.8908789 1.0089489 1.0155085 1.1059838 1.1134030 1.1752705 1.1991037 1.2550004 1.2552984 1.2776418 1.2869624 1.2872458 1.3003655 1.3538927 1.3652939 1.4267567 1.4382721 1.7356876 1.7485060 1.7753682 1.7946437 1.9567308 1.9771822 1.9852353 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6598.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2932.794 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.00000 0.48889 3059 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142318 -6.5141984 -6.5141978 -6.5119715 -6.5119705 -6.5116669 -6.5116660 -6.5045809 -6.5045795 -6.5044730 -6.5044710 -5.7618585 -5.7618585 -3.3049208 -3.3049204 -3.2771292 -3.2771292 -3.2564211 -3.2564203 -1.5115771 -1.5115692 -1.5106356 -1.5106222 -1.5078373 -1.5078215 -1.5045744 -1.5045134 -1.5044395 -1.5044047 -1.5021475 -1.5021346 -1.5011250 -1.5011239 -1.4991546 -1.4991489 -1.4986405 -1.4985952 -1.4968471 -1.4968339 -0.0687916 -0.0662009 0.0419564 0.0425216 0.2655741 0.2664022 0.2748270 0.2776791 0.3854110 0.3878867 0.4207634 0.4219180 0.4575686 0.4597415 0.4976679 0.4979515 0.5424378 0.5434325 0.6620829 0.6622755 0.6903470 0.6912316 0.8233565 0.8372037 0.8740313 0.8840142 1.0082531 1.0102647 1.1110178 1.1135224 1.1834656 1.1918438 1.2528300 1.2533233 1.2798650 1.2823043 1.2966266 1.3014873 1.3478709 1.3521126 1.4232602 1.4274979 1.7413140 1.7457446 1.7837396 1.7904861 1.9602784 1.9673616 1.9921469 1.9983482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.00000 3060 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140835 -6.5140701 -6.5140659 -6.5119931 -6.5119848 -6.5116836 -6.5116826 -6.5045875 -6.5045839 -6.5045226 -6.5045086 -5.7619276 -5.7619268 -3.3037074 -3.3037061 -3.2772457 -3.2772453 -3.2565241 -3.2565237 -1.5162924 -1.5161869 -1.5102448 -1.5102053 -1.5084481 -1.5082418 -1.5054768 -1.5053280 -1.5037580 -1.5036969 -1.5023461 -1.5022104 -1.5020227 -1.5019751 -1.5011841 -1.5011149 -1.4993521 -1.4992763 -1.4967112 -1.4966559 -0.2585164 -0.2342174 -0.0874180 -0.0829210 0.1812561 0.1890728 0.3996042 0.4416011 0.4970034 0.4995597 0.5015549 0.5030843 0.5054199 0.5079394 0.5232480 0.5251235 0.5580117 0.5622047 0.7767287 0.7881322 0.8492612 0.8497697 0.8734937 0.8828593 0.9907209 1.0003394 1.0024750 1.0324124 1.0932460 1.1216204 1.1650809 1.1792633 1.3245426 1.3454601 1.4024760 1.4112850 1.4450184 1.4581912 1.5599119 1.6157889 1.6315389 1.6324072 1.6587794 1.6906487 1.6935574 1.7234446 1.8419434 1.8447624 1.8793053 1.8846776 1.9109516 1.9345993 1.9533808 1.9564250 1.9723860 1.9797290 1.9983322 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.04545 0.02222 3061 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140937 -6.5140874 -6.5140709 -6.5140672 -6.5119929 -6.5119907 -6.5116836 -6.5116825 -6.5045881 -6.5045864 -6.5045231 -6.5045088 -5.7619272 -5.7619265 -3.3037135 -3.3037121 -3.2772452 -3.2772448 -3.2565237 -3.2565234 -1.5162623 -1.5161586 -1.5102025 -1.5101652 -1.5084913 -1.5083060 -1.5054918 -1.5053436 -1.5037504 -1.5036961 -1.5023507 -1.5022137 -1.5020431 -1.5020248 -1.5012254 -1.5011549 -1.4993511 -1.4992794 -1.4967314 -1.4966857 -0.2580071 -0.2337196 -0.0869529 -0.0824587 0.1817787 0.1895855 0.3996515 0.4414309 0.4958890 0.4993537 0.5015265 0.5036271 0.5052638 0.5075473 0.5236733 0.5256899 0.5580294 0.5625441 0.7766126 0.7879438 0.8442073 0.8498590 0.8715104 0.8789405 0.9852837 0.9943545 1.0035917 1.0332540 1.0939286 1.1224028 1.1718508 1.1862345 1.3230485 1.3380590 1.3977290 1.4007756 1.4627152 1.4768306 1.5597530 1.5976650 1.6203815 1.6440673 1.6611245 1.6758802 1.7181787 1.7242488 1.8223731 1.8439492 1.8648218 1.8977816 1.9044844 1.9242505 1.9407756 1.9679808 1.9815736 1.9946936 1.9987028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.04545 0.04444 3062 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140937 -6.5140858 -6.5140750 -6.5140670 -6.5119903 -6.5119899 -6.5116828 -6.5116822 -6.5045871 -6.5045848 -6.5045222 -6.5045075 -5.7619262 -5.7619255 -3.3037302 -3.3037298 -3.2772434 -3.2772431 -3.2565221 -3.2565219 -1.5161339 -1.5160397 -1.5100976 -1.5100492 -1.5085486 -1.5083433 -1.5055287 -1.5053752 -1.5037085 -1.5036562 -1.5023117 -1.5022171 -1.5020371 -1.5020149 -1.5012735 -1.5011885 -1.4993409 -1.4992653 -1.4967416 -1.4966467 -0.2564802 -0.2322271 -0.0855585 -0.0810711 0.1833456 0.1911216 0.3997822 0.4409066 0.4938381 0.4978744 0.5019228 0.5039005 0.5052343 0.5066756 0.5248127 0.5271942 0.5580403 0.5635230 0.7759486 0.7870217 0.8315774 0.8496004 0.8586804 0.8759868 0.9703279 0.9780135 1.0063206 1.0354676 1.0957733 1.1243682 1.1908011 1.2055844 1.3119500 1.3156410 1.3965000 1.4036477 1.4932193 1.5102861 1.5565663 1.5715715 1.6194369 1.6220396 1.6551596 1.6977055 1.7283377 1.7348041 1.7938647 1.8285406 1.8489796 1.8749687 1.8990339 1.9228914 1.9435914 1.9643304 1.9865707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.04545 0.06667 3063 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140970 -6.5140887 -6.5140832 -6.5140752 -6.5119929 -6.5119923 -6.5116822 -6.5116816 -6.5045873 -6.5045864 -6.5045226 -6.5045078 -5.7619246 -5.7619239 -3.3037595 -3.3037591 -3.2772405 -3.2772403 -3.2565198 -3.2565196 -1.5159677 -1.5158756 -1.5099530 -1.5098664 -1.5086768 -1.5084879 -1.5055884 -1.5054155 -1.5036638 -1.5035981 -1.5022985 -1.5022130 -1.5020809 -1.5020609 -1.5013409 -1.5013212 -1.4993322 -1.4992501 -1.4967976 -1.4966589 -0.2539382 -0.2297434 -0.0832407 -0.0787637 0.1859504 0.1936730 0.3999579 0.4399813 0.4916557 0.4959746 0.5013341 0.5030950 0.5054564 0.5061964 0.5264418 0.5291595 0.5579227 0.5650019 0.7729947 0.7841431 0.8166721 0.8383441 0.8490506 0.8749415 0.9487794 0.9545524 1.0097481 1.0385220 1.0984747 1.1270865 1.2184014 1.2332653 1.2861215 1.2900938 1.4101338 1.4194402 1.5090784 1.5443583 1.5500310 1.5689512 1.5928793 1.6183416 1.6569054 1.7069302 1.7333317 1.7393739 1.7722149 1.8004764 1.8399507 1.8505441 1.8782411 1.9234778 1.9412786 1.9668337 1.9797977 1.9962930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.04545 0.08889 3064 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140981 -6.5140937 -6.5140888 -6.5140863 -6.5119933 -6.5119924 -6.5116820 -6.5116801 -6.5045866 -6.5045858 -6.5045220 -6.5045077 -5.7619224 -5.7619216 -3.3037997 -3.3037985 -3.2772365 -3.2772362 -3.2565165 -3.2565161 -1.5157444 -1.5156655 -1.5096675 -1.5096514 -1.5087757 -1.5086054 -1.5056170 -1.5055016 -1.5035928 -1.5035296 -1.5022796 -1.5022121 -1.5021614 -1.5021309 -1.5014547 -1.5014077 -1.4993007 -1.4992319 -1.4968045 -1.4966902 -0.2503860 -0.2262739 -0.0800061 -0.0755448 0.1895834 0.1972276 0.4001204 0.4385945 0.4895852 0.4940817 0.4996145 0.5013852 0.5053107 0.5062704 0.5283253 0.5311195 0.5575144 0.5667220 0.7625623 0.7784066 0.8057397 0.8190337 0.8479525 0.8731811 0.9237838 0.9270720 1.0134833 1.0421491 1.1018641 1.1304180 1.2427260 1.2477702 1.2703358 1.2776152 1.4295453 1.4318694 1.5001343 1.5492032 1.5600105 1.5835693 1.5978373 1.6161680 1.6612027 1.6974668 1.7225559 1.7422053 1.7552063 1.7809744 1.8253735 1.8286997 1.8664539 1.9103647 1.9283590 1.9728211 1.9825267 1.9914672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.04545 0.11111 3065 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140974 -6.5140916 -6.5140911 -6.5119930 -6.5119918 -6.5116815 -6.5116780 -6.5045855 -6.5045844 -6.5045213 -6.5045075 -5.7619196 -5.7619188 -3.3038495 -3.3038475 -3.2772320 -3.2772309 -3.2565121 -3.2565119 -1.5154143 -1.5153524 -1.5093561 -1.5093472 -1.5088337 -1.5086996 -1.5056677 -1.5055637 -1.5034973 -1.5034397 -1.5023010 -1.5022889 -1.5021838 -1.5020841 -1.5015684 -1.5015453 -1.4992666 -1.4992069 -1.4968221 -1.4967093 -0.2458303 -0.2218271 -0.0758671 -0.0714269 0.1942303 0.2017660 0.4001903 0.4366892 0.4877341 0.4923076 0.4970810 0.4990192 0.5046222 0.5060509 0.5301621 0.5327133 0.5566738 0.5683070 0.7441401 0.7668687 0.7975892 0.8106346 0.8457098 0.8682303 0.8967533 0.9011325 1.0174977 1.0462929 1.1057831 1.1341764 1.2202869 1.2266353 1.2990402 1.3119700 1.4159531 1.4475128 1.5097658 1.5299466 1.5634711 1.6095376 1.6144924 1.6290075 1.6684575 1.6779523 1.7154702 1.7284374 1.7334120 1.7759686 1.8085145 1.8090777 1.8575533 1.8919524 1.9116467 1.9803158 1.9891447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.13333 3066 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5141037 -6.5140982 -6.5140946 -6.5119914 -6.5119887 -6.5116796 -6.5116766 -6.5045845 -6.5045821 -6.5045187 -6.5045047 -5.7619162 -5.7619154 -3.3039077 -3.3039060 -3.2772258 -3.2772249 -3.2565069 -3.2565067 -1.5150972 -1.5150116 -1.5091967 -1.5091068 -1.5086662 -1.5086491 -1.5057848 -1.5056498 -1.5034087 -1.5033301 -1.5024038 -1.5023829 -1.5021315 -1.5020098 -1.5016880 -1.5016647 -1.4992355 -1.4991697 -1.4968133 -1.4967113 -0.2402806 -0.2164144 -0.0708404 -0.0664278 0.1998706 0.2072609 0.4000752 0.4342247 0.4860879 0.4904517 0.4937329 0.4960431 0.5029125 0.5053221 0.5315390 0.5336360 0.5554578 0.5693038 0.7241228 0.7486392 0.7931741 0.8100810 0.8398235 0.8547316 0.8690138 0.8866943 1.0218475 1.0509690 1.1098611 1.1378228 1.1931743 1.2011197 1.3400537 1.3509487 1.3880415 1.4412769 1.5231326 1.5315590 1.5711968 1.6028967 1.6294881 1.6495461 1.6617001 1.6898347 1.7014928 1.7077196 1.7262423 1.7711013 1.7929703 1.7949431 1.8431685 1.8701963 1.9018830 1.9887132 1.9972400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.15556 3067 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5141068 -6.5141048 -6.5141000 -6.5119923 -6.5119883 -6.5116775 -6.5116760 -6.5045837 -6.5045812 -6.5045169 -6.5045054 -5.7619123 -5.7619117 -3.3039732 -3.3039725 -3.2772192 -3.2772188 -3.2565012 -3.2565010 -1.5147026 -1.5146410 -1.5093120 -1.5091771 -1.5082724 -1.5082354 -1.5058949 -1.5057500 -1.5033209 -1.5032381 -1.5025235 -1.5025010 -1.5020446 -1.5019567 -1.5018069 -1.5018046 -1.4992126 -1.4991278 -1.4968224 -1.4967716 -0.2337497 -0.2100515 -0.0649494 -0.0605723 0.2064777 0.2136765 0.3996651 0.4311713 0.4844144 0.4867911 0.4901065 0.4923047 0.5001620 0.5040162 0.5319587 0.5336012 0.5543085 0.5693381 0.7064378 0.7304668 0.7883850 0.8110483 0.8236583 0.8349003 0.8524549 0.8812675 1.0265633 1.0561635 1.1130366 1.1394127 1.1697754 1.1798985 1.3512015 1.3819436 1.3945495 1.4178455 1.5202096 1.5466995 1.5842983 1.5904523 1.6261623 1.6574993 1.6643774 1.6837687 1.6937016 1.7159319 1.7197385 1.7688063 1.7879016 1.7918335 1.8254875 1.8474016 1.9006623 1.9912241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.17778 3068 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141181 -6.5141156 -6.5141122 -6.5141069 -6.5119906 -6.5119848 -6.5116758 -6.5116724 -6.5045808 -6.5045794 -6.5045124 -6.5045010 -5.7619081 -5.7619075 -3.3040465 -3.3040455 -3.2772117 -3.2772114 -3.2564946 -3.2564940 -1.5143190 -1.5142531 -1.5094481 -1.5093327 -1.5077578 -1.5076998 -1.5060337 -1.5058889 -1.5032485 -1.5031618 -1.5026240 -1.5026001 -1.5020363 -1.5020048 -1.5018470 -1.5017726 -1.4991582 -1.4990807 -1.4968019 -1.4967552 -0.2262544 -0.2027589 -0.0582250 -0.0538945 0.2140162 0.2209618 0.3988367 0.4274942 0.4781778 0.4818054 0.4862281 0.4886383 0.4971895 0.5023706 0.5311063 0.5324028 0.5539143 0.5683635 0.6928878 0.7161770 0.7755463 0.7970957 0.8130976 0.8226419 0.8460963 0.8782243 1.0316098 1.0617985 1.1123751 1.1336043 1.1540389 1.1695277 1.3187360 1.3826457 1.4268715 1.4290921 1.5111130 1.5483636 1.5729181 1.5927822 1.6217650 1.6566345 1.6687875 1.6763839 1.6934754 1.7116596 1.7242614 1.7668940 1.7868384 1.8033149 1.8225499 1.8386674 1.9043607 1.9944304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.20000 3069 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141309 -6.5141259 -6.5141193 -6.5141158 -6.5119908 -6.5119851 -6.5116739 -6.5116691 -6.5045793 -6.5045767 -6.5045098 -6.5044994 -5.7619036 -5.7619031 -3.3041247 -3.3041243 -3.2772044 -3.2772034 -3.2564876 -3.2564871 -1.5139247 -1.5138586 -1.5096786 -1.5095408 -1.5071996 -1.5071829 -1.5061852 -1.5060518 -1.5032187 -1.5031667 -1.5027343 -1.5026515 -1.5021719 -1.5021349 -1.5017495 -1.5016517 -1.4991225 -1.4990061 -1.4968115 -1.4967709 -0.2178168 -0.1945635 -0.0507098 -0.0464403 0.2224380 0.2290480 0.3974300 0.4230931 0.4644968 0.4748778 0.4819100 0.4853899 0.4949640 0.5010847 0.5291745 0.5300560 0.5545019 0.5667266 0.6839685 0.7070115 0.7545053 0.7706673 0.8124031 0.8218445 0.8415962 0.8755882 1.0368375 1.0675707 1.1048239 1.1203334 1.1501101 1.1703432 1.2862092 1.3515312 1.4415938 1.4641837 1.4990511 1.5415588 1.5671369 1.5838441 1.6206804 1.6445853 1.6579246 1.6805201 1.7006514 1.7123539 1.7276305 1.7676809 1.7847905 1.7951407 1.8484283 1.8679042 1.9124845 1.9985065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.22222 3070 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141408 -6.5141366 -6.5141265 -6.5141231 -6.5119899 -6.5119848 -6.5116729 -6.5116683 -6.5045777 -6.5045757 -6.5045070 -6.5044972 -5.7618990 -5.7618985 -3.3042072 -3.3042060 -3.2771969 -3.2771958 -3.2564805 -3.2564799 -1.5135296 -1.5134717 -1.5098972 -1.5097446 -1.5066687 -1.5066148 -1.5062774 -1.5061895 -1.5032676 -1.5032263 -1.5028017 -1.5026721 -1.5023255 -1.5022355 -1.5015885 -1.5015049 -1.4990656 -1.4989697 -1.4968213 -1.4968040 -0.2084655 -0.1855012 -0.0424604 -0.0382719 0.2316759 0.2378340 0.3951893 0.4177151 0.4466076 0.4627658 0.4776159 0.4812914 0.4939153 0.5006280 0.5265007 0.5268291 0.5557252 0.5648460 0.6792325 0.7026644 0.7319931 0.7457590 0.8127075 0.8218234 0.8389321 0.8731706 1.0419069 1.0725352 1.0949154 1.1076365 1.1541746 1.1748395 1.2556069 1.3198593 1.4326476 1.4777554 1.4818603 1.5312425 1.5778870 1.5857679 1.6170056 1.6299125 1.6421718 1.6768385 1.7021895 1.7147961 1.7265799 1.7727765 1.7988704 1.8052722 1.8793763 1.9083479 1.9293973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.24444 3071 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141502 -6.5141428 -6.5141300 -6.5141272 -6.5119870 -6.5119837 -6.5116704 -6.5116668 -6.5045774 -6.5045743 -6.5045007 -6.5044927 -5.7618941 -5.7618938 -3.3042900 -3.3042894 -3.2771880 -3.2771879 -3.2564727 -3.2564724 -1.5130970 -1.5130594 -1.5101052 -1.5099888 -1.5065993 -1.5064074 -1.5058579 -1.5057875 -1.5033910 -1.5033325 -1.5028862 -1.5027315 -1.5023670 -1.5022982 -1.5013828 -1.5013112 -1.4990292 -1.4989022 -1.4968171 -1.4967797 -0.1982375 -0.1756179 -0.0335530 -0.0294735 0.2416283 0.2471687 0.3915378 0.4107446 0.4264358 0.4475517 0.4722385 0.4760763 0.4938872 0.5008727 0.5228608 0.5232971 0.5571065 0.5628349 0.6777386 0.7017061 0.7115689 0.7242117 0.8126354 0.8175792 0.8403796 0.8714605 1.0462060 1.0740036 1.0887403 1.1004460 1.1614233 1.1775138 1.2300456 1.2892245 1.4122933 1.4588314 1.4646844 1.5128168 1.5756434 1.5978928 1.6221441 1.6271389 1.6385335 1.6662528 1.6967407 1.7145989 1.7246650 1.7759420 1.8307362 1.8413804 1.9001816 1.9491885 1.9615304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.26667 3072 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141586 -6.5141504 -6.5141421 -6.5141415 -6.5119862 -6.5119851 -6.5116691 -6.5116659 -6.5045786 -6.5045773 -6.5044975 -6.5044885 -5.7618893 -5.7618890 -3.3043750 -3.3043748 -3.2771804 -3.2771796 -3.2564658 -3.2564653 -1.5126980 -1.5126667 -1.5103479 -1.5102347 -1.5067509 -1.5065449 -1.5052516 -1.5052037 -1.5035208 -1.5035046 -1.5030634 -1.5029377 -1.5023987 -1.5023329 -1.5011555 -1.5010839 -1.4989824 -1.4988673 -1.4968323 -1.4967920 -0.1871816 -0.1649759 -0.0240932 -0.0201625 0.2521251 0.2568020 0.3846367 0.4008755 0.4073294 0.4317630 0.4656660 0.4697212 0.4944606 0.5014545 0.5183193 0.5194076 0.5582487 0.5605947 0.6782769 0.6948304 0.6996283 0.7100477 0.8095547 0.8114924 0.8450125 0.8711387 1.0490410 1.0713415 1.0868901 1.1013821 1.1695676 1.1699889 1.2177246 1.2607197 1.3884954 1.4337776 1.4413423 1.4881617 1.5524086 1.5784392 1.6269418 1.6363883 1.6507067 1.6661148 1.7003427 1.7191306 1.7337807 1.7802927 1.8725051 1.8812407 1.9158942 1.9813988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.04545 0.28889 3073 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141781 -6.5141678 -6.5141532 -6.5141491 -6.5119851 -6.5119820 -6.5116702 -6.5116668 -6.5045819 -6.5045763 -6.5044929 -6.5044857 -5.7618846 -5.7618843 -3.3044597 -3.3044589 -3.2771723 -3.2771719 -3.2564594 -3.2564584 -1.5123699 -1.5123360 -1.5105960 -1.5104310 -1.5069703 -1.5067675 -1.5046627 -1.5046254 -1.5037412 -1.5036503 -1.5032207 -1.5031290 -1.5023658 -1.5023189 -1.5009221 -1.5008615 -1.4989530 -1.4988223 -1.4968515 -1.4967764 -0.1753646 -0.1536585 -0.0142213 -0.0104962 0.2628316 0.2663050 0.3705390 0.3878811 0.3936736 0.4176835 0.4580992 0.4623338 0.4952784 0.5020761 0.5132378 0.5149854 0.5577986 0.5591267 0.6773318 0.6844929 0.6895206 0.7097222 0.8003742 0.8088675 0.8511486 0.8725136 1.0505835 1.0684559 1.0882331 1.1064250 1.1507304 1.1773999 1.2201075 1.2365586 1.3641645 1.4081654 1.4155925 1.4618985 1.5250297 1.5516739 1.6091316 1.6253514 1.6520303 1.6915036 1.7178535 1.7362410 1.7610309 1.7866665 1.9084316 1.9180090 1.9423081 1.9968187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.31111 3074 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141860 -6.5141842 -6.5141564 -6.5141553 -6.5119828 -6.5119787 -6.5116690 -6.5116666 -6.5045808 -6.5045773 -6.5044879 -6.5044828 -5.7618800 -5.7618796 -3.3045399 -3.3045394 -3.2771650 -3.2771642 -3.2564521 -3.2564520 -1.5120646 -1.5120140 -1.5107610 -1.5105807 -1.5070738 -1.5069500 -1.5042155 -1.5041379 -1.5038195 -1.5037250 -1.5032906 -1.5032655 -1.5022870 -1.5022430 -1.5006885 -1.5006132 -1.4988832 -1.4987732 -1.4968545 -1.4967927 -0.1628717 -0.1417775 -0.0041306 -0.0006920 0.2728743 0.2749683 0.3520358 0.3732434 0.3839524 0.4050772 0.4500129 0.4543589 0.4960463 0.5023451 0.5079867 0.5102444 0.5549936 0.5590732 0.6706618 0.6772656 0.6878997 0.7120199 0.7910639 0.8064431 0.8580610 0.8752387 1.0518308 1.0667182 1.0909636 1.1097773 1.1327751 1.1802915 1.2199512 1.2301272 1.3406438 1.3829200 1.3897005 1.4356095 1.4974085 1.5239150 1.5843740 1.6046640 1.6570285 1.7078848 1.7276413 1.7673106 1.7974880 1.8062776 1.9222593 1.9618095 1.9796777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.33333 3075 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141965 -6.5141944 -6.5141637 -6.5141623 -6.5119818 -6.5119776 -6.5116691 -6.5116665 -6.5045815 -6.5045787 -6.5044837 -6.5044796 -5.7618757 -5.7618753 -3.3046165 -3.3046159 -3.2771578 -3.2771575 -3.2564458 -3.2564457 -1.5117702 -1.5117248 -1.5109434 -1.5107704 -1.5072385 -1.5071229 -1.5041673 -1.5040832 -1.5037131 -1.5035963 -1.5032318 -1.5032108 -1.5022495 -1.5022119 -1.5004295 -1.5003755 -1.4988306 -1.4987488 -1.4968657 -1.4967767 -0.1498209 -0.1294867 0.0059134 0.0089576 0.2794464 0.2819408 0.3360742 0.3603342 0.3739597 0.3919707 0.4421635 0.4465836 0.4963922 0.5005598 0.5042930 0.5055258 0.5520019 0.5583231 0.6653324 0.6705455 0.6909928 0.7131562 0.7830579 0.8058845 0.8652453 0.8785602 1.0527448 1.0657962 1.0879944 1.1075183 1.1274783 1.1755314 1.2201354 1.2402027 1.3188087 1.3585363 1.3647453 1.4099778 1.4704832 1.4962684 1.5589239 1.5806084 1.6649263 1.7179730 1.7359606 1.7826893 1.8347040 1.8525521 1.9327144 1.9957029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.35556 3076 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142030 -6.5142011 -6.5141676 -6.5141650 -6.5119769 -6.5119760 -6.5116673 -6.5116654 -6.5045801 -6.5045783 -6.5044815 -6.5044761 -5.7618716 -5.7618713 -3.3046859 -3.3046858 -3.2771511 -3.2771508 -3.2564397 -3.2564395 -1.5114821 -1.5114374 -1.5110246 -1.5109300 -1.5073415 -1.5072742 -1.5042296 -1.5041659 -1.5038233 -1.5037038 -1.5027795 -1.5027699 -1.5021976 -1.5021566 -1.5001411 -1.5001000 -1.4987689 -1.4987013 -1.4968590 -1.4967811 -0.1363720 -0.1169999 0.0155569 0.0180715 0.2794654 0.2833646 0.3291346 0.3533634 0.3621324 0.3771506 0.4353311 0.4398043 0.4946231 0.4963611 0.5013818 0.5035410 0.5491060 0.5568307 0.6622890 0.6662598 0.6938108 0.7122037 0.7777913 0.8085426 0.8719986 0.8817847 1.0499694 1.0642699 1.0796395 1.1056492 1.1300487 1.1729289 1.2282322 1.2512398 1.2995149 1.3353193 1.3417014 1.3854614 1.4448454 1.4693284 1.5339027 1.5561122 1.6740324 1.7261069 1.7441104 1.7882416 1.8814411 1.8998744 1.9437918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.37778 3077 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142125 -6.5142080 -6.5141792 -6.5141746 -6.5119755 -6.5119748 -6.5116671 -6.5116666 -6.5045815 -6.5045788 -6.5044809 -6.5044761 -5.7618682 -5.7618677 -3.3047508 -3.3047489 -3.2771455 -3.2771449 -3.2564353 -3.2564346 -1.5113227 -1.5112004 -1.5111480 -1.5110377 -1.5074874 -1.5074212 -1.5043569 -1.5043156 -1.5039887 -1.5038445 -1.5024158 -1.5023870 -1.5021634 -1.5020832 -1.4999199 -1.4998107 -1.4987489 -1.4986929 -1.4968725 -1.4967665 -0.1227502 -0.1046243 0.0243359 0.0261896 0.2725963 0.2776741 0.3332977 0.3473933 0.3551554 0.3607391 0.4299317 0.4343689 0.4888179 0.4924830 0.4995337 0.5027868 0.5465330 0.5547106 0.6609048 0.6638846 0.6952151 0.7092848 0.7764953 0.8147246 0.8765954 0.8850484 1.0398703 1.0593184 1.0790238 1.1017889 1.1368656 1.1770843 1.2380178 1.2616828 1.2838272 1.3136105 1.3217935 1.3625238 1.4211093 1.4435063 1.5097992 1.5320405 1.6837864 1.7330999 1.7519959 1.7911158 1.9285050 1.9374415 1.9629191 1.9964103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.40000 3078 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142165 -6.5141863 -6.5141850 -6.5119758 -6.5119731 -6.5116671 -6.5116663 -6.5045813 -6.5045797 -6.5044793 -6.5044757 -5.7618651 -5.7618648 -3.3048054 -3.3048045 -3.2771403 -3.2771400 -3.2564307 -3.2564304 -1.5113470 -1.5112824 -1.5110188 -1.5109510 -1.5076004 -1.5075494 -1.5044510 -1.5043882 -1.5041300 -1.5040536 -1.5022591 -1.5022208 -1.5019201 -1.5018791 -1.4996622 -1.4996105 -1.4987162 -1.4986620 -1.4968752 -1.4967927 -0.1092713 -0.0927911 0.0316672 0.0328678 0.2634830 0.2696545 0.3310265 0.3411694 0.3462164 0.3618052 0.4259622 0.4302362 0.4820300 0.4869187 0.4989027 0.5017655 0.5444942 0.5522138 0.6605794 0.6627975 0.6949837 0.7052127 0.7796764 0.8238669 0.8765287 0.8891755 1.0277387 1.0493782 1.0842216 1.0998559 1.1463308 1.1845812 1.2459287 1.2695804 1.2733798 1.2942917 1.3069882 1.3418596 1.4001483 1.4192946 1.4870866 1.5088859 1.6938843 1.7388690 1.7595241 1.7924794 1.9516516 1.9696450 1.9854872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.42222 3079 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142241 -6.5142229 -6.5141906 -6.5141901 -6.5119725 -6.5119704 -6.5116669 -6.5116639 -6.5045795 -6.5045789 -6.5044765 -6.5044734 -5.7618625 -5.7618623 -3.3048505 -3.3048502 -3.2771357 -3.2771352 -3.2564269 -3.2564263 -1.5114308 -1.5113660 -1.5108502 -1.5108111 -1.5076938 -1.5076567 -1.5045068 -1.5044571 -1.5042459 -1.5041715 -1.5021880 -1.5021509 -1.5016192 -1.5015978 -1.4994501 -1.4994221 -1.4986736 -1.4986503 -1.4968268 -1.4968057 -0.0963822 -0.0821162 0.0368675 0.0379094 0.2566670 0.2629013 0.3152058 0.3243392 0.3568113 0.3709960 0.4232238 0.4272015 0.4745990 0.4803519 0.4984390 0.5006087 0.5431098 0.5496451 0.6608329 0.6624741 0.6936819 0.7009045 0.7868776 0.8350238 0.8718460 0.8926047 1.0178768 1.0369514 1.0906855 1.1015256 1.1566480 1.1916769 1.2486261 1.2681621 1.2725187 1.2797292 1.3000061 1.3247421 1.3833914 1.3974800 1.4663859 1.4871009 1.7041675 1.7429147 1.7663985 1.7926531 1.9589166 1.9757753 1.9972366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.44444 3080 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142281 -6.5142263 -6.5141938 -6.5141932 -6.5119714 -6.5119681 -6.5116668 -6.5116640 -6.5045806 -6.5045783 -6.5044739 -6.5044727 -5.7618605 -5.7618604 -3.3048851 -3.3048850 -3.2771325 -3.2771321 -3.2564240 -3.2564233 -1.5115006 -1.5114449 -1.5107455 -1.5107068 -1.5077440 -1.5077308 -1.5045516 -1.5044731 -1.5043433 -1.5042741 -1.5021679 -1.5020756 -1.5013741 -1.5013601 -1.4993044 -1.4992938 -1.4986545 -1.4986154 -1.4968371 -1.4968139 -0.0847117 -0.0734336 0.0397969 0.0411572 0.2540248 0.2595833 0.2994309 0.3069639 0.3688138 0.3804852 0.4215221 0.4250482 0.4670584 0.4731081 0.4980337 0.4995019 0.5423904 0.5472949 0.6613125 0.6625205 0.6921793 0.6970165 0.7971252 0.8468758 0.8638047 0.8934683 1.0112150 1.0254959 1.0951811 1.1066464 1.1666899 1.1951630 1.2479770 1.2628475 1.2684104 1.2764232 1.2978667 1.3133013 1.3726812 1.3795525 1.4487606 1.4672048 1.7141670 1.7446261 1.7724476 1.7918797 1.9613646 1.9773785 1.9907224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.46667 3081 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142311 -6.5142306 -6.5141963 -6.5141959 -6.5119716 -6.5119675 -6.5116670 -6.5116643 -6.5045809 -6.5045782 -6.5044735 -6.5044714 -5.7618592 -5.7618591 -3.3049089 -3.3049085 -3.2771304 -3.2771299 -3.2564218 -3.2564216 -1.5115578 -1.5115071 -1.5106750 -1.5106364 -1.5078047 -1.5077832 -1.5045642 -1.5045281 -1.5044157 -1.5043602 -1.5021463 -1.5020718 -1.5012056 -1.5012019 -1.4992030 -1.4992003 -1.4986287 -1.4986045 -1.4968406 -1.4968302 -0.0751047 -0.0677492 0.0411854 0.0425389 0.2559504 0.2608142 0.2848988 0.2909709 0.3794119 0.3882553 0.4207735 0.4235018 0.4607693 0.4658826 0.4977721 0.4986012 0.5422728 0.5453579 0.6617734 0.6626744 0.6911576 0.6939640 0.8093772 0.8495284 0.8623646 0.8906944 1.0073279 1.0172341 1.0971524 1.1132045 1.1755633 1.1936040 1.2464227 1.2590105 1.2673860 1.2745899 1.2952148 1.3070478 1.3677178 1.3685571 1.4362243 1.4501387 1.7233961 1.7436393 1.7772426 1.7906520 1.9622570 1.9759372 1.9892863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.04545 0.48889 3082 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142327 -6.5141984 -6.5141978 -6.5119715 -6.5119700 -6.5116674 -6.5116656 -6.5045813 -6.5045797 -6.5044734 -6.5044725 -5.7618585 -5.7618585 -3.3049208 -3.3049207 -3.2771294 -3.2771291 -3.2564210 -3.2564209 -1.5115860 -1.5115637 -1.5106415 -1.5106112 -1.5078437 -1.5078176 -1.5045795 -1.5045568 -1.5044570 -1.5044231 -1.5021533 -1.5021076 -1.5011292 -1.5011206 -1.4991561 -1.4991538 -1.4986403 -1.4986017 -1.4968470 -1.4968400 -0.0685654 -0.0659883 0.0418344 0.0426690 0.2617643 0.2668378 0.2727442 0.2773165 0.3863053 0.3924226 0.4210102 0.4221778 0.4579155 0.4601809 0.4977341 0.4980079 0.5426127 0.5439968 0.6620509 0.6627803 0.6910030 0.6919573 0.8223728 0.8378097 0.8728194 0.8844301 1.0055360 1.0130873 1.0978475 1.1176871 1.1826472 1.1889805 1.2449351 1.2576786 1.2691649 1.2728937 1.2951127 1.3008259 1.3641340 1.3669005 1.4315644 1.4378686 1.7307805 1.7404631 1.7802358 1.7894489 1.9646008 1.9701441 1.9944198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.00000 3083 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140932 -6.5140869 -6.5140706 -6.5140663 -6.5119948 -6.5119927 -6.5116839 -6.5116781 -6.5045906 -6.5045850 -6.5045232 -6.5045092 -5.7619276 -5.7619268 -3.3037078 -3.3037062 -3.2772456 -3.2772442 -3.2565243 -3.2565237 -1.5162698 -1.5161801 -1.5102554 -1.5102087 -1.5084888 -1.5082928 -1.5054783 -1.5053322 -1.5037777 -1.5036744 -1.5023791 -1.5022377 -1.5020120 -1.5020046 -1.5012121 -1.5011654 -1.4993272 -1.4992848 -1.4967660 -1.4966848 -0.2571484 -0.2329958 -0.0932748 -0.0852704 0.1864148 0.1966187 0.3999112 0.4411314 0.4973750 0.4983705 0.5004440 0.5034196 0.5065859 0.5091258 0.5211271 0.5243693 0.5564347 0.5599036 0.7664815 0.7838870 0.8475519 0.8507370 0.8790782 0.8841576 0.9870043 0.9916356 0.9982077 1.0235607 1.1163210 1.1395633 1.1694247 1.1810941 1.3222799 1.3416869 1.4070527 1.4164377 1.4520083 1.4659727 1.5277156 1.5896460 1.6321367 1.6357983 1.6659995 1.6928864 1.7035045 1.7567111 1.8346533 1.8433000 1.8727688 1.8773814 1.9090325 1.9302386 1.9414819 1.9439237 1.9676177 1.9839666 1.9886359 1.9969179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.02222 3084 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140924 -6.5140849 -6.5140708 -6.5140636 -6.5119942 -6.5119888 -6.5116836 -6.5116779 -6.5045903 -6.5045833 -6.5045228 -6.5045084 -5.7619272 -5.7619264 -3.3037134 -3.3037114 -3.2772448 -3.2772437 -3.2565236 -3.2565231 -1.5162127 -1.5161314 -1.5101959 -1.5101572 -1.5084779 -1.5082853 -1.5054835 -1.5053420 -1.5037564 -1.5036594 -1.5023692 -1.5022305 -1.5020208 -1.5019554 -1.5012181 -1.5011646 -1.4993220 -1.4992759 -1.4967389 -1.4966778 -0.2566396 -0.2324987 -0.0928030 -0.0848055 0.1869326 0.1971228 0.3999579 0.4409734 0.4952773 0.4990694 0.5004638 0.5040942 0.5063481 0.5085733 0.5217351 0.5249630 0.5564793 0.5601942 0.7664711 0.7837553 0.8439778 0.8491466 0.8753241 0.8820938 0.9813451 0.9921192 0.9928343 1.0243195 1.1173896 1.1415432 1.1751750 1.1877125 1.3221341 1.3367713 1.4000786 1.4049243 1.4694675 1.4838400 1.5279033 1.5890113 1.6020559 1.6507708 1.6653278 1.6868143 1.7190262 1.7570488 1.8184980 1.8390054 1.8632690 1.8909149 1.8935321 1.9209456 1.9387970 1.9589531 1.9765530 1.9843175 1.9951070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.04444 3085 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140943 -6.5140869 -6.5140771 -6.5140711 -6.5119954 -6.5119925 -6.5116833 -6.5116782 -6.5045906 -6.5045846 -6.5045242 -6.5045084 -5.7619262 -5.7619255 -3.3037309 -3.3037296 -3.2772431 -3.2772420 -3.2565223 -3.2565218 -1.5161225 -1.5160303 -1.5101108 -1.5100625 -1.5085767 -1.5084015 -1.5055335 -1.5053749 -1.5037295 -1.5036334 -1.5023685 -1.5022232 -1.5020487 -1.5020196 -1.5012921 -1.5012422 -1.4993182 -1.4992736 -1.4967695 -1.4967008 -0.2551144 -0.2310088 -0.0913890 -0.0834140 0.1884832 0.1986322 0.4000816 0.4404786 0.4925904 0.4972306 0.5018731 0.5045996 0.5061826 0.5072462 0.5232547 0.5265481 0.5565378 0.5610517 0.7662756 0.7830353 0.8309670 0.8483632 0.8606226 0.8813298 0.9661066 0.9758162 0.9953234 1.0263058 1.1198308 1.1452128 1.1926476 1.2065153 1.3146025 1.3187698 1.3968193 1.4026262 1.4989995 1.5150881 1.5280060 1.5719984 1.5911894 1.6221965 1.6786262 1.6966999 1.7290918 1.7586487 1.7987229 1.8182992 1.8530395 1.8620493 1.8954693 1.9169068 1.9447226 1.9625524 1.9876822 1.9965332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4569.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.06667 3086 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140937 -6.5140846 -6.5140801 -6.5140743 -6.5119927 -6.5119894 -6.5116803 -6.5116771 -6.5045853 -6.5045825 -6.5045231 -6.5045074 -5.7619246 -5.7619237 -3.3037594 -3.3037577 -3.2772402 -3.2772385 -3.2565197 -3.2565186 -1.5159226 -1.5158483 -1.5099006 -1.5098474 -1.5086389 -1.5084461 -1.5055449 -1.5054116 -1.5036311 -1.5035656 -1.5023533 -1.5021953 -1.5020497 -1.5020191 -1.5013565 -1.5013009 -1.4992895 -1.4992060 -1.4967586 -1.4966937 -0.2525754 -0.2285290 -0.0890365 -0.0810992 0.1910605 0.2011393 0.4002478 0.4395947 0.4899403 0.4950803 0.5019801 0.5038832 0.5060019 0.5068514 0.5252653 0.5286407 0.5564618 0.5623920 0.7650905 0.7803360 0.8142784 0.8383339 0.8492600 0.8807222 0.9444099 0.9524339 0.9985280 1.0290839 1.1226718 1.1485779 1.2196208 1.2340665 1.2904722 1.2966319 1.4075926 1.4172335 1.5104280 1.5271182 1.5457436 1.5705359 1.5874375 1.5971517 1.6775601 1.7055593 1.7259730 1.7608383 1.7887768 1.7917674 1.8309231 1.8452125 1.8770703 1.9269875 1.9460906 1.9674774 1.9847966 1.9998430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.08889 3087 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140938 -6.5140887 -6.5140862 -6.5119929 -6.5119926 -6.5116802 -6.5116768 -6.5045851 -6.5045836 -6.5045220 -6.5045077 -5.7619224 -5.7619215 -3.3037998 -3.3037982 -3.2772365 -3.2772349 -3.2565165 -3.2565154 -1.5157164 -1.5156418 -1.5096662 -1.5096448 -1.5087719 -1.5086018 -1.5056229 -1.5055046 -1.5035689 -1.5035075 -1.5023459 -1.5022130 -1.5021292 -1.5021072 -1.5014655 -1.5014182 -1.4992722 -1.4991916 -1.4967778 -1.4967120 -0.2490273 -0.2250654 -0.0857546 -0.0778698 0.1946533 0.2046285 0.4003904 0.4382477 0.4874888 0.4929473 0.5002964 0.5022581 0.5057738 0.5073522 0.5274745 0.5307348 0.5560605 0.5639919 0.7594645 0.7735779 0.8004805 0.8180112 0.8481133 0.8788551 0.9197183 0.9251520 1.0020783 1.0324355 1.1254978 1.1514761 1.2457897 1.2545512 1.2722799 1.2815476 1.4269587 1.4294331 1.4979785 1.5304334 1.5511606 1.5826177 1.5977953 1.6007919 1.6711260 1.6948343 1.7214423 1.7563206 1.7663876 1.7874855 1.8067497 1.8273979 1.8714276 1.9225558 1.9449831 1.9711756 1.9849439 1.9959479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.11111 3088 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140964 -6.5140911 -6.5140904 -6.5119924 -6.5119890 -6.5116788 -6.5116730 -6.5045827 -6.5045815 -6.5045203 -6.5045045 -5.7619196 -5.7619187 -3.3038491 -3.3038476 -3.2772318 -3.2772292 -3.2565119 -3.2565111 -1.5153883 -1.5153191 -1.5093442 -1.5093071 -1.5088280 -1.5086929 -1.5056550 -1.5055599 -1.5034750 -1.5034005 -1.5023057 -1.5022808 -1.5021584 -1.5020663 -1.5015745 -1.5015286 -1.4992377 -1.4991606 -1.4967727 -1.4966972 -0.2444770 -0.2206260 -0.0815533 -0.0737380 0.1992455 0.2090797 0.4004285 0.4363685 0.4853475 0.4908872 0.4977160 0.4998917 0.5055880 0.5072985 0.5296002 0.5324359 0.5551952 0.5654990 0.7441506 0.7640178 0.7893186 0.8069989 0.8461340 0.8720115 0.8943389 0.9002348 1.0059842 1.0363347 1.1278318 1.1535135 1.2282878 1.2368401 1.2995214 1.3124466 1.4161333 1.4439786 1.5052685 1.5222195 1.5453847 1.5883725 1.6153411 1.6274979 1.6596793 1.6870692 1.7100654 1.7420364 1.7498316 1.7811347 1.7911601 1.8129410 1.8701211 1.9110326 1.9310714 1.9777103 1.9928787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.13333 3089 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5141004 -6.5140983 -6.5140944 -6.5119929 -6.5119879 -6.5116773 -6.5116708 -6.5045814 -6.5045802 -6.5045173 -6.5045030 -5.7619161 -5.7619154 -3.3039070 -3.3039063 -3.2772252 -3.2772240 -3.2565064 -3.2565061 -1.5150555 -1.5149752 -1.5091842 -1.5091066 -1.5086666 -1.5086547 -1.5057653 -1.5056427 -1.5033886 -1.5033053 -1.5023840 -1.5023749 -1.5021196 -1.5020131 -1.5016870 -1.5016528 -1.4992190 -1.4991147 -1.4967698 -1.4967002 -0.2389341 -0.2152228 -0.0764490 -0.0687212 0.2048138 0.2144619 0.4002631 0.4339011 0.4834857 0.4886194 0.4945491 0.4969768 0.5044855 0.5065668 0.5312429 0.5334244 0.5539110 0.5664721 0.7248130 0.7481532 0.7827303 0.8049080 0.8391903 0.8556773 0.8674493 0.8902191 1.0103256 1.0408004 1.1284341 1.1530102 1.2047581 1.2152705 1.3401062 1.3504987 1.3891518 1.4395391 1.5103268 1.5263646 1.5596708 1.5875479 1.6143229 1.6423270 1.6566509 1.6869518 1.6979833 1.7254969 1.7409272 1.7769858 1.7826464 1.8062902 1.8644655 1.8944967 1.9141366 1.9895415 1.9962692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.15556 3090 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5141074 -6.5141046 -6.5140987 -6.5119905 -6.5119864 -6.5116761 -6.5116687 -6.5045790 -6.5045784 -6.5045159 -6.5045011 -5.7619122 -5.7619116 -3.3039733 -3.3039721 -3.2772185 -3.2772177 -3.2565005 -3.2564998 -1.5147048 -1.5146046 -1.5092881 -1.5091580 -1.5082713 -1.5082259 -1.5058996 -1.5057381 -1.5032942 -1.5032232 -1.5024909 -1.5024778 -1.5020456 -1.5019349 -1.5018037 -1.5017625 -1.4991706 -1.4990730 -1.4967885 -1.4967034 -0.2324115 -0.2088715 -0.0704632 -0.0628438 0.2113275 0.2207326 0.3997809 0.4308118 0.4816713 0.4850127 0.4910612 0.4933388 0.5021112 0.5051312 0.5318851 0.5334324 0.5526850 0.5665510 0.7071676 0.7304662 0.7785412 0.8042226 0.8209013 0.8339845 0.8543232 0.8867808 1.0151744 1.0458497 1.1246442 1.1466058 1.1876655 1.2015867 1.3511806 1.3812879 1.3942916 1.4176156 1.5058538 1.5389538 1.5781071 1.5838485 1.6045986 1.6406098 1.6578715 1.6813284 1.6891459 1.7116924 1.7417181 1.7823588 1.7951237 1.8047078 1.8494922 1.8736166 1.9065900 1.9930795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.17778 3091 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141177 -6.5141145 -6.5141111 -6.5141065 -6.5119897 -6.5119839 -6.5116739 -6.5116680 -6.5045775 -6.5045756 -6.5045132 -6.5044998 -5.7619080 -5.7619075 -3.3040458 -3.3040455 -3.2772115 -3.2772104 -3.2564938 -3.2564935 -1.5143064 -1.5142275 -1.5094311 -1.5093221 -1.5077558 -1.5076968 -1.5060187 -1.5058905 -1.5032286 -1.5031412 -1.5026218 -1.5025753 -1.5020198 -1.5019962 -1.5018367 -1.5017542 -1.4991300 -1.4990183 -1.4967806 -1.4967447 -0.2249262 -0.2015927 -0.0636264 -0.0561382 0.2187437 0.2278347 0.3988520 0.4270643 0.4776263 0.4791264 0.4874557 0.4890792 0.4990381 0.5030982 0.5311659 0.5322761 0.5522500 0.5656933 0.6934551 0.7160245 0.7690108 0.7921985 0.8074422 0.8175109 0.8506407 0.8843747 1.0205723 1.0514806 1.1142719 1.1333486 1.1802260 1.1980415 1.3193931 1.3820547 1.4223381 1.4281706 1.5030205 1.5374007 1.5707457 1.5853540 1.6040933 1.6336838 1.6622056 1.6664996 1.6928014 1.7013175 1.7434370 1.7945638 1.8100961 1.8219701 1.8359588 1.8548990 1.9083531 1.9963345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.20000 3092 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141315 -6.5141253 -6.5141186 -6.5141159 -6.5119893 -6.5119857 -6.5116737 -6.5116687 -6.5045777 -6.5045753 -6.5045108 -6.5045003 -5.7619037 -5.7619031 -3.3041249 -3.3041241 -3.2772046 -3.2772032 -3.2564875 -3.2564871 -1.5139205 -1.5138581 -1.5096742 -1.5095219 -1.5072086 -1.5071874 -1.5061819 -1.5060586 -1.5032190 -1.5031510 -1.5027299 -1.5026523 -1.5021946 -1.5021255 -1.5017520 -1.5016644 -1.4990887 -1.4989918 -1.4968063 -1.4967794 -0.2165005 -0.1934139 -0.0559783 -0.0486497 0.2270044 0.2356842 0.3973164 0.4225645 0.4650548 0.4735065 0.4827595 0.4854682 0.4961766 0.5012363 0.5292781 0.5299725 0.5528398 0.5642423 0.6842798 0.7064212 0.7507454 0.7681946 0.8033493 0.8145249 0.8485584 0.8817766 1.0265335 1.0576060 1.1000016 1.1174650 1.1808643 1.2001986 1.2874475 1.3514133 1.4296324 1.4579579 1.5055552 1.5329191 1.5639626 1.5746878 1.6007059 1.6245473 1.6419866 1.6707323 1.7065677 1.7112003 1.7474582 1.7925844 1.8094306 1.8210920 1.8535180 1.8764587 1.9163229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.22222 3093 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141415 -6.5141368 -6.5141243 -6.5141224 -6.5119877 -6.5119847 -6.5116731 -6.5116688 -6.5045787 -6.5045747 -6.5045060 -6.5044976 -5.7618990 -5.7618985 -3.3042068 -3.3042061 -3.2771965 -3.2771958 -3.2564806 -3.2564801 -1.5135196 -1.5134623 -1.5098905 -1.5097144 -1.5066665 -1.5065961 -1.5062611 -1.5061808 -1.5032706 -1.5032134 -1.5028258 -1.5027005 -1.5023462 -1.5022643 -1.5015833 -1.5015107 -1.4990531 -1.4989485 -1.4968154 -1.4968028 -0.2071631 -0.1843707 -0.0475724 -0.0404381 0.2360247 0.2441612 0.3949304 0.4170778 0.4479469 0.4627116 0.4779999 0.4814941 0.4942068 0.5003681 0.5265180 0.5268556 0.5540775 0.5626024 0.6792034 0.7013127 0.7298323 0.7448115 0.8030113 0.8136769 0.8475121 0.8788523 1.0330248 1.0639099 1.0862333 1.1027819 1.1857774 1.2031173 1.2585389 1.3199902 1.4162998 1.4614026 1.4973861 1.5401464 1.5575102 1.5740437 1.5960460 1.6192027 1.6267628 1.6673263 1.7177826 1.7264576 1.7521671 1.7959064 1.8085180 1.8172897 1.8831786 1.9167920 1.9343567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.24444 3094 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141537 -6.5141443 -6.5141350 -6.5141310 -6.5119869 -6.5119837 -6.5116710 -6.5116656 -6.5045767 -6.5045732 -6.5045017 -6.5044934 -5.7618941 -5.7618938 -3.3042907 -3.3042901 -3.2771883 -3.2771876 -3.2564731 -3.2564724 -1.5131120 -1.5130603 -1.5100994 -1.5100090 -1.5066550 -1.5064355 -1.5058838 -1.5058144 -1.5034096 -1.5033352 -1.5029122 -1.5027446 -1.5024129 -1.5023030 -1.5013872 -1.5013060 -1.4990015 -1.4988914 -1.4968243 -1.4967716 -0.1969517 -0.1745099 -0.0384816 -0.0315853 0.2456703 0.2530770 0.3911973 0.4100135 0.4284123 0.4480191 0.4725617 0.4763969 0.4935142 0.5003775 0.5226811 0.5234164 0.5554710 0.5609127 0.6771507 0.6986596 0.7110151 0.7254609 0.8038108 0.8109155 0.8480032 0.8760432 1.0399372 1.0678831 1.0775521 1.0910955 1.1925834 1.1986966 1.2398384 1.2896743 1.3949220 1.4435823 1.4770360 1.5248200 1.5481984 1.5739223 1.5973113 1.6272097 1.6430748 1.6669946 1.7091839 1.7262134 1.7530481 1.8055729 1.8290355 1.8398680 1.9024079 1.9564948 1.9672827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.26667 3095 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141581 -6.5141532 -6.5141414 -6.5141386 -6.5119867 -6.5119820 -6.5116702 -6.5116659 -6.5045781 -6.5045726 -6.5044999 -6.5044922 -5.7618893 -5.7618890 -3.3043752 -3.3043747 -3.2771803 -3.2771798 -3.2564663 -3.2564659 -1.5127078 -1.5126506 -1.5103474 -1.5102023 -1.5067566 -1.5065751 -1.5052331 -1.5052117 -1.5035820 -1.5035360 -1.5030257 -1.5028846 -1.5024134 -1.5023306 -1.5011632 -1.5010771 -1.4989738 -1.4988541 -1.4968462 -1.4967899 -0.1859155 -0.1638940 -0.0288050 -0.0222035 0.2557078 0.2621230 0.3847126 0.4000809 0.4097799 0.4320215 0.4660442 0.4700936 0.4937546 0.5008283 0.5180680 0.5193979 0.5566109 0.5591526 0.6764227 0.6929116 0.6976210 0.7144968 0.8039616 0.8058818 0.8501237 0.8742378 1.0469839 1.0632778 1.0797105 1.0841747 1.1793799 1.1996201 1.2384521 1.2622046 1.3712650 1.4193107 1.4528292 1.4985038 1.5267331 1.5553059 1.6012647 1.6525654 1.6662336 1.6712773 1.7048301 1.7159117 1.7592568 1.8097139 1.8670714 1.8781483 1.9161930 1.9860873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.28889 3096 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141763 -6.5141675 -6.5141518 -6.5141485 -6.5119850 -6.5119818 -6.5116695 -6.5116671 -6.5045802 -6.5045753 -6.5044945 -6.5044872 -5.7618846 -5.7618842 -3.3044593 -3.3044585 -3.2771726 -3.2771721 -3.2564591 -3.2564588 -1.5123736 -1.5123404 -1.5105714 -1.5104106 -1.5069410 -1.5067752 -1.5046802 -1.5046288 -1.5037367 -1.5036768 -1.5031600 -1.5030695 -1.5023780 -1.5022984 -1.5009287 -1.5008744 -1.4989228 -1.4988353 -1.4968563 -1.4967804 -0.1741216 -0.1526072 -0.0186780 -0.0124458 0.2656620 0.2707741 0.3722145 0.3878248 0.3953127 0.4170785 0.4585900 0.4627637 0.4944122 0.5013519 0.5129474 0.5148113 0.5564627 0.5580665 0.6737497 0.6833322 0.6911472 0.7131879 0.7980197 0.8041814 0.8534420 0.8743072 1.0531874 1.0592932 1.0769951 1.0885897 1.1551494 1.2027738 1.2383686 1.2483160 1.3476332 1.3934237 1.4278345 1.4711160 1.5012236 1.5300789 1.6065674 1.6444369 1.6663217 1.6772544 1.7270887 1.7357030 1.7744447 1.8126310 1.9075681 1.9135610 1.9371447 1.9995331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.31111 3097 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141852 -6.5141842 -6.5141562 -6.5141553 -6.5119825 -6.5119780 -6.5116672 -6.5116670 -6.5045784 -6.5045765 -6.5044902 -6.5044836 -5.7618800 -5.7618796 -3.3045401 -3.3045393 -3.2771650 -3.2771646 -3.2564524 -3.2564520 -1.5120587 -1.5120205 -1.5107392 -1.5105628 -1.5070720 -1.5069611 -1.5042407 -1.5041522 -1.5038119 -1.5037158 -1.5032741 -1.5032498 -1.5023117 -1.5022293 -1.5006687 -1.5006241 -1.4988629 -1.4987737 -1.4968362 -1.4967976 -0.1616567 -0.1407623 -0.0082842 -0.0025217 0.2743282 0.2781968 0.3554805 0.3756470 0.3836370 0.4034688 0.4506649 0.4548597 0.4950652 0.5014597 0.5078575 0.5099629 0.5544461 0.5580847 0.6685296 0.6751353 0.6913091 0.7148691 0.7900813 0.8034613 0.8576171 0.8763985 1.0547367 1.0612983 1.0749324 1.0940150 1.1333907 1.1934086 1.2346151 1.2563701 1.3253759 1.3675517 1.4033568 1.4439936 1.4754522 1.5034583 1.6086100 1.6230205 1.6493262 1.6841159 1.7491485 1.7738472 1.8063462 1.8179257 1.9247961 1.9547735 1.9724338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.33333 3098 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141967 -6.5141949 -6.5141696 -6.5141667 -6.5119813 -6.5119776 -6.5116675 -6.5116667 -6.5045794 -6.5045772 -6.5044881 -6.5044819 -5.7618757 -5.7618753 -3.3046170 -3.3046161 -3.2771579 -3.2771575 -3.2564461 -3.2564458 -1.5117810 -1.5117337 -1.5109224 -1.5107636 -1.5072344 -1.5071308 -1.5041984 -1.5041047 -1.5037498 -1.5036438 -1.5032728 -1.5032520 -1.5022808 -1.5022108 -1.5004118 -1.5003673 -1.4988167 -1.4987321 -1.4968633 -1.4968129 -0.1486396 -0.1285140 0.0021234 0.0072847 0.2787255 0.2832194 0.3417109 0.3651150 0.3723672 0.3896049 0.4430214 0.4471672 0.4951752 0.4996662 0.5043754 0.5053677 0.5520982 0.5576445 0.6642622 0.6692232 0.6941076 0.7159258 0.7828007 0.8039476 0.8624072 0.8797947 1.0539748 1.0645873 1.0734970 1.0952083 1.1203423 1.1782771 1.2402601 1.2658619 1.3058193 1.3425579 1.3801866 1.4178182 1.4507147 1.4769021 1.5916979 1.6084866 1.6394640 1.6919460 1.7597811 1.8003988 1.8352532 1.8542871 1.9355852 1.9869535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.35556 3099 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142035 -6.5142029 -6.5141700 -6.5141674 -6.5119774 -6.5119759 -6.5116673 -6.5116661 -6.5045795 -6.5045764 -6.5044847 -6.5044787 -5.7618717 -5.7618713 -3.3046871 -3.3046859 -3.2771513 -3.2771509 -3.2564402 -3.2564398 -1.5115279 -1.5114475 -1.5109975 -1.5109101 -1.5073590 -1.5072979 -1.5042454 -1.5041876 -1.5038467 -1.5037698 -1.5027927 -1.5027723 -1.5022144 -1.5021428 -1.5001520 -1.5000931 -1.4987547 -1.4986921 -1.4968644 -1.4968173 -0.1352319 -0.1160782 0.0122049 0.0166006 0.2761421 0.2828918 0.3367233 0.3583377 0.3614770 0.3744200 0.4363712 0.4404421 0.4932501 0.4957960 0.5014872 0.5035705 0.5497232 0.5565526 0.6618056 0.6655877 0.6968314 0.7150830 0.7777417 0.8071085 0.8672853 0.8835430 1.0494560 1.0653727 1.0719586 1.0912788 1.1197066 1.1684276 1.2466995 1.2732487 1.2915596 1.3192502 1.3590485 1.3933532 1.4280198 1.4512471 1.5670626 1.5877741 1.6439929 1.7001732 1.7669676 1.8023574 1.8795581 1.9004196 1.9466535 1.9962365 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4754.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2773.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.09091 0.37778 3100 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142106 -6.5142065 -6.5141740 -6.5141724 -6.5119750 -6.5119741 -6.5116662 -6.5116649 -6.5045785 -6.5045753 -6.5044797 -6.5044746 -5.7618681 -5.7618678 -3.3047494 -3.3047490 -3.2771452 -3.2771448 -3.2564343 -3.2564340 -1.5113693 -1.5112396 -1.5110985 -1.5109598 -1.5074738 -1.5074310 -1.5043366 -1.5042653 -1.5039738 -1.5038494 -1.5023880 -1.5023838 -1.5021017 -1.5020592 -1.4998979 -1.4998232 -1.4986967 -1.4986424 -1.4968526 -1.4968004 -0.1216605 -0.1037609 0.0215164 0.0249646 0.2679855 0.2765257 0.3406749 0.3443262 0.3575647 0.3636031 0.4310795 0.4350272 0.4882688 0.4916158 0.4998183 0.5028222 0.5475080 0.5548682 0.6607767 0.6636880 0.6981743 0.7122814 0.7763414 0.8134972 0.8711378 0.8869803 1.0383810 1.0616639 1.0746952 1.0867169 1.1260333 1.1665362 1.2494489 1.2721283 1.2881348 1.2995457 1.3405440 1.3718518 1.4085346 1.4272817 1.5423908 1.5642613 1.6531862 1.7084590 1.7724713 1.7985772 1.9252630 1.9387360 1.9642932 1.9977816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4733.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.40000 3101 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142157 -6.5141850 -6.5141834 -6.5119742 -6.5119721 -6.5116658 -6.5116645 -6.5045775 -6.5045755 -6.5044786 -6.5044741 -5.7618651 -5.7618648 -3.3048049 -3.3048040 -3.2771400 -3.2771397 -3.2564298 -3.2564293 -1.5113706 -1.5112847 -1.5109955 -1.5108891 -1.5076076 -1.5075533 -1.5044177 -1.5043432 -1.5041235 -1.5040533 -1.5022575 -1.5021918 -1.5018800 -1.5018522 -1.4996543 -1.4995986 -1.4986590 -1.4986107 -1.4968766 -1.4967869 -0.1082441 -0.0919948 0.0295158 0.0318860 0.2586456 0.2680912 0.3277875 0.3380644 0.3527497 0.3703748 0.4271397 0.4308679 0.4820912 0.4863230 0.4991486 0.5018725 0.5456513 0.5527681 0.6606605 0.6629546 0.6977687 0.7082273 0.7793307 0.8226868 0.8722452 0.8899590 1.0260394 1.0518554 1.0806571 1.0846630 1.1359878 1.1697713 1.2475061 1.2645567 1.2813535 1.2934797 1.3245146 1.3553400 1.3939367 1.4067039 1.5186154 1.5406961 1.6638899 1.7163440 1.7764403 1.7926615 1.9542423 1.9649795 1.9883077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.42222 3102 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142254 -6.5142244 -6.5141908 -6.5141901 -6.5119738 -6.5119706 -6.5116682 -6.5116659 -6.5045801 -6.5045764 -6.5044784 -6.5044743 -5.7618625 -5.7618624 -3.3048507 -3.3048504 -3.2771359 -3.2771355 -3.2564266 -3.2564265 -1.5114692 -1.5113776 -1.5108638 -1.5107744 -1.5077212 -1.5076907 -1.5045259 -1.5044852 -1.5042644 -1.5041945 -1.5021978 -1.5021308 -1.5015970 -1.5015841 -1.4994678 -1.4994304 -1.4986543 -1.4986378 -1.4968738 -1.4968099 -0.0954317 -0.0813921 0.0356134 0.0370268 0.2515791 0.2611039 0.3110824 0.3208833 0.3636324 0.3796529 0.4243786 0.4277850 0.4752086 0.4801653 0.4986745 0.5007543 0.5443055 0.5505091 0.6610441 0.6628991 0.6962086 0.7037902 0.7863442 0.8337893 0.8692251 0.8921963 1.0159743 1.0393636 1.0824161 1.0899511 1.1478888 1.1742555 1.2444574 1.2536308 1.2727869 1.2905797 1.3105303 1.3437866 1.3847410 1.3943872 1.4962825 1.5179620 1.6753865 1.7229229 1.7780842 1.7864662 1.9639849 1.9774087 1.9968311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 692 4 allocate phsc 0.0 MB dimensions 692 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1065.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.44444 3103 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142301 -6.5142274 -6.5141941 -6.5141935 -6.5119731 -6.5119683 -6.5116677 -6.5116645 -6.5045797 -6.5045764 -6.5044765 -6.5044729 -5.7618605 -5.7618605 -3.3048854 -3.3048851 -3.2771326 -3.2771321 -3.2564237 -3.2564236 -1.5115300 -1.5114633 -1.5107566 -1.5106631 -1.5077896 -1.5077462 -1.5045737 -1.5045333 -1.5043569 -1.5042908 -1.5021682 -1.5020710 -1.5013584 -1.5013544 -1.4993161 -1.4992859 -1.4986207 -1.4986093 -1.4968719 -1.4968237 -0.0838518 -0.0727753 0.0393193 0.0404692 0.2484868 0.2576550 0.2948469 0.3038025 0.3751942 0.3892247 0.4226172 0.4255876 0.4681009 0.4733895 0.4982579 0.4996745 0.5435366 0.5483812 0.6615993 0.6631684 0.6944620 0.6996855 0.7963681 0.8455066 0.8624239 0.8926081 1.0089455 1.0281627 1.0813840 1.0985506 1.1604397 1.1772155 1.2379505 1.2495283 1.2660232 1.2816073 1.2999542 1.3318568 1.3814386 1.3943179 1.4762767 1.4966246 1.6872049 1.7269275 1.7757875 1.7834065 1.9706992 1.9775191 1.9973771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2932.794 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.395 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.46667 3104 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142316 -6.5142304 -6.5141964 -6.5141960 -6.5119717 -6.5119679 -6.5116668 -6.5116644 -6.5045795 -6.5045767 -6.5044754 -6.5044728 -5.7618592 -5.7618591 -3.3049088 -3.3049087 -3.2771305 -3.2771300 -3.2564219 -3.2564218 -1.5115798 -1.5115107 -1.5106720 -1.5106006 -1.5078167 -1.5077923 -1.5045882 -1.5045564 -1.5044267 -1.5043832 -1.5021604 -1.5020578 -1.5012010 -1.5011861 -1.4991997 -1.4991844 -1.4986238 -1.4985899 -1.4968494 -1.4968314 -0.0743434 -0.0671321 0.0410035 0.0423402 0.2498381 0.2587579 0.2800828 0.2881710 0.3853607 0.3972721 0.4217563 0.4240667 0.4619873 0.4666083 0.4979764 0.4987891 0.5433069 0.5466197 0.6620928 0.6634951 0.6932744 0.6964031 0.8081969 0.8491048 0.8606606 0.8900705 1.0045379 1.0204130 1.0800841 1.1064138 1.1717194 1.1777030 1.2316040 1.2489963 1.2611084 1.2742906 1.2925130 1.3172602 1.3863125 1.3996087 1.4606600 1.4774921 1.6988364 1.7266536 1.7723993 1.7825162 1.9746378 1.9761416 1.9990225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2932.794 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.09091 0.48889 3105 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142334 -6.5142325 -6.5141982 -6.5141977 -6.5119711 -6.5119698 -6.5116656 -6.5116649 -6.5045781 -6.5045771 -6.5044752 -6.5044726 -5.7618585 -5.7618585 -3.3049208 -3.3049206 -3.2771291 -3.2771288 -3.2564210 -3.2564206 -1.5116047 -1.5115585 -1.5106175 -1.5105734 -1.5078513 -1.5078258 -1.5045970 -1.5045846 -1.5044578 -1.5044276 -1.5021516 -1.5020864 -1.5011190 -1.5011043 -1.4991507 -1.4991210 -1.4986101 -1.4985825 -1.4968424 -1.4968349 -0.0678981 -0.0653628 0.0416185 0.0429451 0.2547444 0.2643725 0.2684111 0.2750351 0.3917941 0.4019115 0.4217800 0.4229332 0.4589405 0.4613331 0.4979282 0.4982087 0.5434443 0.5454786 0.6623750 0.6637061 0.6930336 0.6942586 0.8198064 0.8391679 0.8697347 0.8850644 1.0023429 1.0166899 1.0791782 1.1113830 1.1749716 1.1809198 1.2289743 1.2462030 1.2572714 1.2750143 1.2908670 1.3036126 1.3947398 1.4019223 1.4541362 1.4626571 1.7087802 1.7221997 1.7711213 1.7818464 1.9752051 1.9761365 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.7 (INIT = 0.2 + K-POINTS = 0.5) Maximum WALL clock time: 56.2955358028412 Maximum CPU time: 54.9700000000000