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 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.00000 3221 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140856 -6.5140827 -6.5140708 -6.5140665 -6.5120028 -6.5120019 -6.5116692 -6.5116637 -6.5045752 -6.5045677 -6.5045306 -6.5045191 -5.7619271 -5.7619267 -3.3037057 -3.3037042 -3.2772429 -3.2772413 -3.2565211 -3.2565204 -1.5161812 -1.5161247 -1.5103800 -1.5103139 -1.5085011 -1.5083822 -1.5053195 -1.5052784 -1.5034491 -1.5033021 -1.5028396 -1.5027208 -1.5016332 -1.5015909 -1.5013977 -1.5013641 -1.4989814 -1.4989165 -1.4969750 -1.4968840 -0.2318063 -0.2139522 -0.1478030 -0.1330529 0.2741854 0.2930015 0.3931465 0.4252657 0.4712227 0.4792770 0.4921346 0.4930269 0.5145068 0.5157098 0.5170942 0.5220361 0.5388828 0.5450322 0.6981340 0.7029673 0.8323471 0.8462924 0.8791050 0.9077770 0.9381951 0.9597841 1.0403574 1.0861551 1.1580962 1.1630991 1.2401193 1.2634898 1.3260637 1.3405285 1.4363273 1.4416885 1.4803975 1.4909972 1.5536947 1.5681396 1.6362312 1.6397572 1.6605997 1.6785411 1.6995442 1.7298841 1.7306577 1.7619682 1.7993082 1.8060213 1.8644911 1.8759766 1.8866192 1.9106477 1.9386344 1.9650307 1.9998369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.36364 0.02222 3222 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140885 -6.5140784 -6.5140726 -6.5140657 -6.5120035 -6.5120009 -6.5116701 -6.5116647 -6.5045743 -6.5045687 -6.5045313 -6.5045201 -5.7619268 -5.7619264 -3.3037117 -3.3037103 -3.2772422 -3.2772411 -3.2565206 -3.2565201 -1.5161283 -1.5160772 -1.5103199 -1.5102239 -1.5084780 -1.5084210 -1.5053765 -1.5052959 -1.5034393 -1.5032925 -1.5028367 -1.5027131 -1.5016399 -1.5016228 -1.5014039 -1.5013971 -1.4989828 -1.4989275 -1.4969594 -1.4969002 -0.2313121 -0.2134753 -0.1472801 -0.1325487 0.2746097 0.2934106 0.3931868 0.4251142 0.4713613 0.4787766 0.4919175 0.4927395 0.5128776 0.5137200 0.5197464 0.5243410 0.5389012 0.5451364 0.6982424 0.7030990 0.8321152 0.8462040 0.8737558 0.9023373 0.9313304 0.9530915 1.0413438 1.0872336 1.1662573 1.1713862 1.2409468 1.2648857 1.3300730 1.3439628 1.4327344 1.4388350 1.4744346 1.4849233 1.5558271 1.5661391 1.6198018 1.6482515 1.6589514 1.6816992 1.6904743 1.7201341 1.7440220 1.7658411 1.8031232 1.8134172 1.8713244 1.8771179 1.8835092 1.9167867 1.9422315 1.9675632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.04444 3223 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140856 -6.5140801 -6.5140732 -6.5140676 -6.5120040 -6.5119993 -6.5116703 -6.5116652 -6.5045738 -6.5045674 -6.5045295 -6.5045217 -5.7619257 -5.7619255 -3.3037286 -3.3037282 -3.2772403 -3.2772399 -3.2565191 -3.2565188 -1.5160189 -1.5159500 -1.5101194 -1.5100990 -1.5085193 -1.5084523 -1.5054183 -1.5053300 -1.5033986 -1.5032741 -1.5028055 -1.5026930 -1.5016773 -1.5016538 -1.5014588 -1.5014287 -1.4989887 -1.4989095 -1.4969596 -1.4969100 -0.2298306 -0.2120458 -0.1457123 -0.1310367 0.2758786 0.2946315 0.3932852 0.4246305 0.4717545 0.4773677 0.4907632 0.4925197 0.5107054 0.5116368 0.5233149 0.5286251 0.5390626 0.5454608 0.6985611 0.7034855 0.8307739 0.8455791 0.8598500 0.8876131 0.9134409 0.9354074 1.0437675 1.0898585 1.1879770 1.1934478 1.2431601 1.2680432 1.3410018 1.3533600 1.4209389 1.4288751 1.4664459 1.4747358 1.5443108 1.5607036 1.6064282 1.6272660 1.6645459 1.6866182 1.6886750 1.7087999 1.7572280 1.7743759 1.8150302 1.8339389 1.8778354 1.8825246 1.8912904 1.9273283 1.9484886 1.9750341 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.06667 3224 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140849 -6.5140840 -6.5140777 -6.5120040 -6.5119993 -6.5116722 -6.5116671 -6.5045745 -6.5045688 -6.5045315 -6.5045242 -5.7619242 -5.7619239 -3.3037587 -3.3037582 -3.2772380 -3.2772375 -3.2565175 -3.2565172 -1.5158933 -1.5158328 -1.5099322 -1.5099122 -1.5085989 -1.5085355 -1.5054992 -1.5054174 -1.5033756 -1.5032639 -1.5027798 -1.5026698 -1.5018689 -1.5018303 -1.5015413 -1.5015068 -1.4990107 -1.4989182 -1.4969706 -1.4969179 -0.2273653 -0.2096674 -0.1431020 -0.1285200 0.2779711 0.2966419 0.3933692 0.4237350 0.4723061 0.4753630 0.4889070 0.4923977 0.5091203 0.5103055 0.5266517 0.5324681 0.5399968 0.5460605 0.6990636 0.7040860 0.8237910 0.8410365 0.8463543 0.8683999 0.8896687 0.9111660 1.0466685 1.0928819 1.2178552 1.2235507 1.2462184 1.2709736 1.3530252 1.3636349 1.4070362 1.4156568 1.4635215 1.4694777 1.5203422 1.5450800 1.5893769 1.6008152 1.6522842 1.6725765 1.7064363 1.7261983 1.7648003 1.7824337 1.8342702 1.8595642 1.8856475 1.8887192 1.9076224 1.9382663 1.9549238 1.9853855 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)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.08889 3225 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140886 -6.5140880 -6.5140817 -6.5140810 -6.5120020 -6.5119986 -6.5116712 -6.5116698 -6.5045740 -6.5045682 -6.5045321 -6.5045234 -5.7619219 -5.7619217 -3.3037979 -3.3037975 -3.2772349 -3.2772341 -3.2565145 -3.2565142 -1.5156148 -1.5155669 -1.5096231 -1.5095975 -1.5086775 -1.5086128 -1.5055423 -1.5054764 -1.5033186 -1.5031992 -1.5027237 -1.5026080 -1.5019558 -1.5019309 -1.5016153 -1.5016090 -1.4989793 -1.4989256 -1.4969733 -1.4969277 -0.2239214 -0.2063464 -0.1394530 -0.1250035 0.2808563 0.2994078 0.3933194 0.4223150 0.4722139 0.4738825 0.4868792 0.4920749 0.5084511 0.5096537 0.5291143 0.5338132 0.5429737 0.5470037 0.6996953 0.7048322 0.8041618 0.8268522 0.8409575 0.8525069 0.8669587 0.8841293 1.0494142 1.0954465 1.2477922 1.2504983 1.2554849 1.2739252 1.3523833 1.3612211 1.4075378 1.4145897 1.4635498 1.4710807 1.4982039 1.5212897 1.5666365 1.5735076 1.6306495 1.6486125 1.7375158 1.7526420 1.7740191 1.7885244 1.8511380 1.8775530 1.8972435 1.9000860 1.9176062 1.9517143 1.9738052 1.9926245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.11111 3226 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140912 -6.5140871 -6.5140851 -6.5119998 -6.5119977 -6.5116708 -6.5116691 -6.5045707 -6.5045669 -6.5045313 -6.5045228 -5.7619191 -5.7619189 -3.3038476 -3.3038471 -3.2772303 -3.2772293 -3.2565103 -3.2565099 -1.5153157 -1.5152864 -1.5092515 -1.5092444 -1.5087911 -1.5087204 -1.5056172 -1.5055681 -1.5032520 -1.5031578 -1.5026402 -1.5025409 -1.5020256 -1.5020186 -1.5017163 -1.5017006 -1.4989472 -1.4989117 -1.4969810 -1.4968946 -0.2195075 -0.2020925 -0.1347719 -0.1204948 0.2844816 0.3028686 0.3929743 0.4202422 0.4702289 0.4744753 0.4848877 0.4913879 0.5087282 0.5095854 0.5300995 0.5328634 0.5469986 0.5482098 0.7003464 0.7055086 0.7797021 0.8036189 0.8277317 0.8382814 0.8569688 0.8616254 1.0516878 1.0970503 1.2493468 1.2609209 1.2773954 1.2927057 1.3454337 1.3515815 1.4103363 1.4224807 1.4698282 1.4795548 1.4885162 1.4986163 1.5424051 1.5490168 1.6043202 1.6227914 1.7633408 1.7728163 1.7895755 1.8063191 1.8525657 1.8784503 1.8952743 1.9211622 1.9459744 1.9662298 1.9960557 1.9997788 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.13333 3227 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5140980 -6.5140951 -6.5140915 -6.5119976 -6.5119966 -6.5116708 -6.5116684 -6.5045691 -6.5045642 -6.5045293 -6.5045213 -5.7619158 -5.7619156 -3.3039061 -3.3039057 -3.2772249 -3.2772239 -3.2565051 -3.2565048 -1.5150257 -1.5149848 -1.5090279 -1.5089382 -1.5087672 -1.5087311 -1.5057463 -1.5056953 -1.5031788 -1.5031114 -1.5025795 -1.5024979 -1.5020760 -1.5020544 -1.5018282 -1.5017964 -1.4989220 -1.4988864 -1.4969517 -1.4968871 -0.2141353 -0.1969189 -0.1290671 -0.1150047 0.2887698 0.3069368 0.3921412 0.4174042 0.4682557 0.4754439 0.4829186 0.4903150 0.5097956 0.5101014 0.5291349 0.5305146 0.5491042 0.5504759 0.7007455 0.7056122 0.7562073 0.7792743 0.8010497 0.8196142 0.8486796 0.8604876 1.0532372 1.0972808 1.2395733 1.2587014 1.2786705 1.3098657 1.3439602 1.3623894 1.4013331 1.4245027 1.4738794 1.4758558 1.4886616 1.5099901 1.5229865 1.5394340 1.5779866 1.5961264 1.7670883 1.7870993 1.8130162 1.8359902 1.8469800 1.8690004 1.8938909 1.9487039 1.9622525 1.9834345 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.15556 3228 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5141086 -6.5141051 -6.5140989 -6.5119966 -6.5119919 -6.5116712 -6.5116705 -6.5045686 -6.5045632 -6.5045287 -6.5045209 -5.7619121 -5.7619118 -3.3039731 -3.3039728 -3.2772188 -3.2772178 -3.2564997 -3.2564993 -1.5146971 -1.5146580 -1.5091412 -1.5090586 -1.5083679 -1.5083381 -1.5059018 -1.5058440 -1.5031272 -1.5031003 -1.5025397 -1.5024873 -1.5021364 -1.5021147 -1.5019849 -1.5019172 -1.4988935 -1.4988579 -1.4969404 -1.4969079 -0.2078206 -0.1908437 -0.1223509 -0.1085473 0.2936025 0.3114750 0.3906208 0.4137225 0.4666800 0.4764381 0.4807621 0.4889735 0.5107083 0.5115681 0.5256942 0.5273114 0.5491721 0.5521464 0.7002122 0.7038784 0.7369409 0.7582678 0.7750661 0.7940171 0.8489279 0.8622467 1.0536941 1.0956204 1.2206892 1.2482520 1.2736889 1.3102732 1.3382322 1.3721941 1.4011221 1.4255626 1.4648742 1.4731412 1.4928033 1.5034500 1.5345171 1.5582414 1.5644586 1.5750450 1.7671301 1.7854458 1.8172337 1.8435375 1.8569542 1.8892648 1.8966591 1.9501676 1.9688013 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.17778 3229 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141210 -6.5141176 -6.5141105 -6.5141062 -6.5119930 -6.5119919 -6.5116712 -6.5116695 -6.5045666 -6.5045627 -6.5045274 -6.5045198 -5.7619079 -5.7619076 -3.3040467 -3.3040457 -3.2772115 -3.2772110 -3.2564936 -3.2564932 -1.5143028 -1.5142826 -1.5093042 -1.5092524 -1.5078459 -1.5078177 -1.5060340 -1.5059828 -1.5031181 -1.5030840 -1.5025984 -1.5025296 -1.5021863 -1.5021552 -1.5020070 -1.5019535 -1.4988557 -1.4988278 -1.4969572 -1.4968977 -0.2005839 -0.1838903 -0.1146382 -0.1011433 0.2988006 0.3162753 0.3882399 0.4091597 0.4654202 0.4772345 0.4781040 0.4875936 0.5103255 0.5128873 0.5208840 0.5235885 0.5476740 0.5513295 0.6964343 0.6991969 0.7246799 0.7436964 0.7524950 0.7702516 0.8508977 0.8648177 1.0524655 1.0913638 1.1996063 1.2282427 1.2741294 1.2998015 1.3227370 1.3621339 1.3953395 1.4220338 1.4659296 1.4821237 1.5014147 1.5061906 1.5219250 1.5434111 1.5976276 1.6027878 1.7577118 1.7802127 1.8106111 1.8262299 1.8774006 1.9064748 1.9274268 1.9358454 1.9794661 1.9958175 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.20000 3230 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141344 -6.5141275 -6.5141190 -6.5141155 -6.5119932 -6.5119907 -6.5116727 -6.5116694 -6.5045660 -6.5045611 -6.5045260 -6.5045208 -5.7619035 -5.7619032 -3.3041252 -3.3041246 -3.2772043 -3.2772038 -3.2564873 -3.2564869 -1.5139107 -1.5138827 -1.5095500 -1.5094479 -1.5073376 -1.5073221 -1.5061818 -1.5061135 -1.5031686 -1.5031152 -1.5026872 -1.5026371 -1.5023171 -1.5022766 -1.5018854 -1.5018440 -1.4988422 -1.4988058 -1.4969658 -1.4969043 -0.1924522 -0.1760901 -0.1059511 -0.0928175 0.3040802 0.3209961 0.3848952 0.4037063 0.4640122 0.4741841 0.4776965 0.4864876 0.5050215 0.5099632 0.5190791 0.5222127 0.5443834 0.5476993 0.6877785 0.6929885 0.7177005 0.7340871 0.7390112 0.7512055 0.8535000 0.8678423 1.0487413 1.0837696 1.1799837 1.2073762 1.2681580 1.2848489 1.3062237 1.3486006 1.3797102 1.4010323 1.4617945 1.4802820 1.5086382 1.5254391 1.5360944 1.5393259 1.6396657 1.6420980 1.7405085 1.7730082 1.8041537 1.8177046 1.8799200 1.8981972 1.9446445 1.9657478 1.9833126 1.9979856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.22222 3231 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141462 -6.5141349 -6.5141291 -6.5141253 -6.5119928 -6.5119914 -6.5116711 -6.5116703 -6.5045648 -6.5045605 -6.5045261 -6.5045191 -5.7618987 -5.7618986 -3.3042072 -3.3042068 -3.2771968 -3.2771956 -3.2564806 -3.2564803 -1.5135135 -1.5134961 -1.5097616 -1.5096837 -1.5069121 -1.5068626 -1.5062198 -1.5061287 -1.5032756 -1.5031842 -1.5027865 -1.5027484 -1.5024731 -1.5023540 -1.5016956 -1.5016750 -1.4988200 -1.4987775 -1.4969789 -1.4969244 -0.1834610 -0.1674834 -0.0963172 -0.0836052 0.3089689 0.3250603 0.3806193 0.3974020 0.4614766 0.4681499 0.4771763 0.4857426 0.4961404 0.5017974 0.5202191 0.5237328 0.5398433 0.5420803 0.6789546 0.6848253 0.7108867 0.7272182 0.7345582 0.7421488 0.8563936 0.8711057 1.0417535 1.0725197 1.1637064 1.1878514 1.2470555 1.2733862 1.2909365 1.3353525 1.3645305 1.3791478 1.4454676 1.4654348 1.5091900 1.5256201 1.5758423 1.5799514 1.6688486 1.6818889 1.7353684 1.7591301 1.8014420 1.8186102 1.8727211 1.8765014 1.9582950 1.9798802 1.9950829 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.817 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.24444 3232 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141544 -6.5141488 -6.5141433 -6.5141418 -6.5119926 -6.5119890 -6.5116723 -6.5116703 -6.5045660 -6.5045593 -6.5045250 -6.5045182 -5.7618940 -5.7618938 -3.3042920 -3.3042915 -3.2771887 -3.2771885 -3.2564738 -3.2564735 -1.5131297 -1.5131012 -1.5100116 -1.5099149 -1.5068276 -1.5067367 -1.5059641 -1.5059332 -1.5034196 -1.5033241 -1.5029859 -1.5029645 -1.5025083 -1.5023919 -1.5014856 -1.5014402 -1.4988042 -1.4987476 -1.4969728 -1.4969196 -0.1736564 -0.1581236 -0.0857730 -0.0735528 0.3126636 0.3274950 0.3756770 0.3903793 0.4563329 0.4584422 0.4750430 0.4845025 0.4879228 0.4943261 0.5194719 0.5239340 0.5364442 0.5377012 0.6714146 0.6763231 0.7056459 0.7247037 0.7312836 0.7443365 0.8593176 0.8743743 1.0313601 1.0582295 1.1509248 1.1692234 1.2241085 1.2511749 1.2816899 1.3171433 1.3517712 1.3652933 1.4265384 1.4495581 1.5144662 1.5297876 1.6122939 1.6222495 1.6742419 1.7037513 1.7578737 1.7642619 1.8039499 1.8211780 1.8496056 1.8655498 1.9572872 1.9874666 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1169.249 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.26667 3233 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141613 -6.5141602 -6.5141516 -6.5141497 -6.5119904 -6.5119875 -6.5116706 -6.5116699 -6.5045639 -6.5045575 -6.5045228 -6.5045157 -5.7618892 -5.7618890 -3.3043767 -3.3043761 -3.2771807 -3.2771806 -3.2564666 -3.2564665 -1.5127613 -1.5127366 -1.5101914 -1.5101122 -1.5068960 -1.5068404 -1.5054459 -1.5054199 -1.5035486 -1.5034591 -1.5031711 -1.5031229 -1.5024709 -1.5023580 -1.5012280 -1.5011952 -1.4987641 -1.4987128 -1.4969728 -1.4969075 -0.1630995 -0.1480814 -0.0743694 -0.0627229 0.3138559 0.3268772 0.3705018 0.3829584 0.4450395 0.4480684 0.4707674 0.4782674 0.4847755 0.4921895 0.5144396 0.5190554 0.5371830 0.5387127 0.6653862 0.6690895 0.7040930 0.7241279 0.7333262 0.7497428 0.8619449 0.8773396 1.0185121 1.0423988 1.1388431 1.1514221 1.2039784 1.2258691 1.2698080 1.2935584 1.3422724 1.3578787 1.4082844 1.4409638 1.5216592 1.5367101 1.6131031 1.6602418 1.6956223 1.7005928 1.7879322 1.7963878 1.8093453 1.8265798 1.8334476 1.8544629 1.9548514 1.9924505 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)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.28889 3234 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141695 -6.5141670 -6.5141507 -6.5141480 -6.5119851 -6.5119824 -6.5116690 -6.5116680 -6.5045620 -6.5045555 -6.5045195 -6.5045108 -5.7618843 -5.7618842 -3.3044594 -3.3044590 -3.2771725 -3.2771724 -3.2564594 -3.2564592 -1.5123907 -1.5123687 -1.5103048 -1.5102610 -1.5070079 -1.5069355 -1.5047989 -1.5047851 -1.5036762 -1.5035477 -1.5033342 -1.5032452 -1.5023917 -1.5023000 -1.5009409 -1.5009164 -1.4987059 -1.4986688 -1.4969368 -1.4969085 -0.1518700 -0.1374486 -0.0621729 -0.0511995 0.3108441 0.3219532 0.3648415 0.3753517 0.4310296 0.4382055 0.4654263 0.4701178 0.4851650 0.4920626 0.5080349 0.5121444 0.5406253 0.5428190 0.6610973 0.6639401 0.7055506 0.7261210 0.7379065 0.7568137 0.8638089 0.8795852 1.0049517 1.0268872 1.1212836 1.1373597 1.1877568 1.2007573 1.2551877 1.2675393 1.3338932 1.3518960 1.3952332 1.4405276 1.5298172 1.5450684 1.5934148 1.6543333 1.7212557 1.7397898 1.7927685 1.8032049 1.8151457 1.8294899 1.8554150 1.8698823 1.9545682 1.9881851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.36364 0.31111 3235 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141822 -6.5141786 -6.5141591 -6.5141558 -6.5119828 -6.5119802 -6.5116679 -6.5116671 -6.5045602 -6.5045545 -6.5045153 -6.5045072 -5.7618799 -5.7618797 -3.3045406 -3.3045400 -3.2771651 -3.2771646 -3.2564525 -3.2564517 -1.5120973 -1.5120570 -1.5104787 -1.5104304 -1.5071692 -1.5071217 -1.5044527 -1.5043799 -1.5037240 -1.5035682 -1.5034426 -1.5033653 -1.5023234 -1.5022240 -1.5006823 -1.5006376 -1.4986620 -1.4986072 -1.4969277 -1.4969106 -0.1400766 -0.1263503 -0.0492805 -0.0391023 0.3025848 0.3127078 0.3566265 0.3665696 0.4198138 0.4308244 0.4598268 0.4626532 0.4857685 0.4914097 0.5032870 0.5061679 0.5450831 0.5477881 0.6585245 0.6608637 0.7090321 0.7295338 0.7441227 0.7651106 0.8642727 0.8806351 0.9925702 1.0135029 1.0994349 1.1237330 1.1753239 1.1767153 1.2378837 1.2428704 1.3250124 1.3439571 1.3923359 1.4456769 1.5375923 1.5535836 1.5717188 1.6311723 1.7363538 1.7728799 1.7974322 1.8032078 1.8137876 1.8289418 1.8958892 1.9070711 1.9611078 1.9839588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.33333 3236 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141897 -6.5141884 -6.5141657 -6.5141638 -6.5119821 -6.5119800 -6.5116665 -6.5116654 -6.5045607 -6.5045517 -6.5045124 -6.5045061 -5.7618756 -5.7618754 -3.3046169 -3.3046164 -3.2771578 -3.2771576 -3.2564457 -3.2564454 -1.5118301 -1.5117964 -1.5106372 -1.5105815 -1.5073052 -1.5072738 -1.5043468 -1.5042893 -1.5037656 -1.5036702 -1.5032198 -1.5032180 -1.5022459 -1.5021738 -1.5003980 -1.5003648 -1.4986106 -1.4985494 -1.4969601 -1.4969449 -0.1278633 -0.1149509 -0.0358225 -0.0265921 0.2898795 0.3001629 0.3438867 0.3541692 0.4147210 0.4283127 0.4544636 0.4559261 0.4855416 0.4893911 0.5010198 0.5024866 0.5499169 0.5529435 0.6574054 0.6594876 0.7138178 0.7333042 0.7514912 0.7743522 0.8626333 0.8801548 0.9829673 1.0037207 1.0770510 1.1073619 1.1526209 1.1665242 1.2136824 1.2253419 1.3158854 1.3371821 1.3976831 1.4537457 1.5358483 1.5564487 1.5655533 1.6084027 1.7213646 1.7707724 1.7931022 1.8058885 1.8444268 1.8552416 1.9229118 1.9344436 1.9853717 1.9946633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.35556 3237 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141994 -6.5141981 -6.5141731 -6.5141720 -6.5119795 -6.5119786 -6.5116652 -6.5116637 -6.5045600 -6.5045494 -6.5045096 -6.5045007 -5.7618716 -5.7618715 -3.3046876 -3.3046874 -3.2771512 -3.2771502 -3.2564399 -3.2564392 -1.5116520 -1.5116065 -1.5107072 -1.5106766 -1.5074503 -1.5074218 -1.5044192 -1.5043756 -1.5038997 -1.5038285 -1.5028500 -1.5028263 -1.5021418 -1.5020726 -1.5001402 -1.5000862 -1.4985564 -1.4985219 -1.4969566 -1.4969210 -0.1154255 -0.1034740 -0.0219873 -0.0138955 0.2746534 0.2856399 0.3271527 0.3377344 0.4156127 0.4300995 0.4497177 0.4503004 0.4839771 0.4867525 0.4999256 0.5015499 0.5548001 0.5579742 0.6573560 0.6593311 0.7194247 0.7367787 0.7594382 0.7842350 0.8584877 0.8782345 0.9770758 0.9983868 1.0557521 1.0894597 1.1297739 1.1571092 1.1894967 1.2090156 1.3075389 1.3359375 1.4066516 1.4620286 1.5191121 1.5603020 1.5692826 1.5947479 1.6993899 1.7513522 1.7831902 1.7988936 1.8878270 1.8965487 1.9321244 1.9488991 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)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.209 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.37778 3238 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5142020 -6.5141757 -6.5141744 -6.5119781 -6.5119761 -6.5116650 -6.5116642 -6.5045575 -6.5045483 -6.5045083 -6.5044988 -5.7618680 -5.7618678 -3.3047501 -3.3047491 -3.2771454 -3.2771440 -3.2564341 -3.2564339 -1.5115703 -1.5114930 -1.5106891 -1.5106446 -1.5076064 -1.5075551 -1.5045363 -1.5044776 -1.5040139 -1.5039838 -1.5024838 -1.5024277 -1.5019751 -1.5019204 -1.4998797 -1.4998012 -1.4985178 -1.4984965 -1.4969577 -1.4969378 -0.1030268 -0.0922177 -0.0080457 -0.0013280 0.2587418 0.2705021 0.3082181 0.3191648 0.4197932 0.4341071 0.4456982 0.4466718 0.4815731 0.4841456 0.4997358 0.5016228 0.5594971 0.5626768 0.6580313 0.6599730 0.7254815 0.7395235 0.7673747 0.7943699 0.8522107 0.8754354 0.9749213 0.9973838 1.0365435 1.0720478 1.1080380 1.1446881 1.1678915 1.1926614 1.3026461 1.3399362 1.4157481 1.4658609 1.5065947 1.5484420 1.5773267 1.5990390 1.6770119 1.7293329 1.7698638 1.7873003 1.9290861 1.9355854 1.9403746 1.9600465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.40000 3239 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142162 -6.5142153 -6.5141840 -6.5141827 -6.5119799 -6.5119771 -6.5116696 -6.5116605 -6.5045563 -6.5045512 -6.5045075 -6.5044980 -5.7618649 -5.7618649 -3.3048051 -3.3048049 -3.2771404 -3.2771393 -3.2564300 -3.2564295 -1.5116426 -1.5115319 -1.5106445 -1.5105993 -1.5077393 -1.5077114 -1.5046646 -1.5046330 -1.5041695 -1.5041455 -1.5023488 -1.5022713 -1.5017373 -1.5016976 -1.4996751 -1.4995965 -1.4985071 -1.4984731 -1.4970160 -1.4969138 -0.0910286 -0.0815839 0.0056019 0.0106745 0.2436328 0.2560263 0.2887788 0.3001606 0.4246821 0.4367344 0.4448820 0.4454471 0.4789574 0.4816306 0.4999743 0.5017191 0.5637903 0.5668791 0.6590731 0.6610352 0.7316078 0.7412419 0.7747861 0.8042536 0.8450297 0.8724335 0.9756297 0.9997936 1.0202904 1.0568046 1.0879570 1.1284843 1.1498600 1.1763431 1.3027589 1.3477684 1.4198788 1.4629546 1.5035564 1.5341479 1.5880216 1.6095748 1.6564549 1.7070675 1.7543053 1.7730897 1.9441888 1.9610748 1.9684562 1.9830123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.42222 3240 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142228 -6.5142220 -6.5141891 -6.5141875 -6.5119796 -6.5119768 -6.5116703 -6.5116609 -6.5045569 -6.5045514 -6.5045059 -6.5044962 -5.7618624 -5.7618623 -3.3048505 -3.3048502 -3.2771362 -3.2771351 -3.2564263 -3.2564258 -1.5116785 -1.5115821 -1.5105762 -1.5105254 -1.5078422 -1.5078173 -1.5047576 -1.5047351 -1.5042736 -1.5042508 -1.5022771 -1.5021891 -1.5014752 -1.5014461 -1.4994907 -1.4994141 -1.4984951 -1.4984800 -1.4970120 -1.4969218 -0.0799062 -0.0720875 0.0183758 0.0215448 0.2305899 0.2433970 0.2702358 0.2819216 0.4281220 0.4354109 0.4466090 0.4498372 0.4762857 0.4791892 0.5002258 0.5016175 0.5674897 0.5704536 0.6602360 0.6622444 0.7373164 0.7419106 0.7812607 0.8131219 0.8386560 0.8695811 0.9777009 1.0041827 1.0079387 1.0451277 1.0703002 1.1106853 1.1349507 1.1603460 1.3077682 1.3583734 1.4128553 1.4617109 1.4985201 1.5331241 1.5966158 1.6198887 1.6420983 1.6855858 1.7379431 1.7572938 1.9533818 1.9750597 1.9928215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.355 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.44444 3241 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142290 -6.5142276 -6.5141933 -6.5141918 -6.5119800 -6.5119766 -6.5116706 -6.5116631 -6.5045571 -6.5045508 -6.5045054 -6.5044967 -5.7618605 -5.7618604 -3.3048854 -3.3048850 -3.2771331 -3.2771321 -3.2564237 -3.2564230 -1.5117240 -1.5116352 -1.5105040 -1.5104568 -1.5079438 -1.5079160 -1.5048264 -1.5048115 -1.5043663 -1.5043171 -1.5022520 -1.5021718 -1.5012769 -1.5012371 -1.4993552 -1.4992709 -1.4985134 -1.4984715 -1.4969819 -1.4969288 -0.0702657 -0.0643615 0.0294234 0.0306298 0.2206706 0.2336597 0.2539430 0.2655141 0.4294256 0.4334460 0.4508892 0.4557052 0.4734558 0.4766963 0.5003364 0.5013077 0.5704206 0.5732719 0.6613029 0.6633679 0.7411963 0.7426472 0.7864560 0.8195134 0.8351384 0.8668419 0.9794808 0.9992262 1.0099416 1.0378659 1.0562110 1.0939715 1.1230863 1.1453056 1.3168302 1.3704058 1.3985531 1.4561285 1.4978714 1.5409181 1.5970199 1.6265365 1.6418749 1.6667682 1.7220369 1.7410438 1.9634062 1.9880124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4342.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.905 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.46667 3242 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142311 -6.5141942 -6.5141930 -6.5119779 -6.5119744 -6.5116744 -6.5116618 -6.5045557 -6.5045529 -6.5045068 -6.5044924 -5.7618591 -5.7618591 -3.3049087 -3.3049083 -3.2771307 -3.2771298 -3.2564215 -3.2564210 -1.5117376 -1.5116753 -1.5104591 -1.5104212 -1.5080046 -1.5079572 -1.5049126 -1.5048610 -1.5043818 -1.5043628 -1.5022104 -1.5021183 -1.5011292 -1.5010823 -1.4992635 -1.4991939 -1.4984906 -1.4984667 -1.4969979 -1.4968911 -0.0628119 -0.0590967 0.0369151 0.0380094 0.2145639 0.2274164 0.2416103 0.2521816 0.4296987 0.4319224 0.4562784 0.4612402 0.4702790 0.4739711 0.5003415 0.5009091 0.5724537 0.5752252 0.6621135 0.6642252 0.7409782 0.7456944 0.7901251 0.8216863 0.8360623 0.8642255 0.9801473 0.9947206 1.0147085 1.0343493 1.0474064 1.0801819 1.1154868 1.1323733 1.3290024 1.3742451 1.3918686 1.4416750 1.5080976 1.5446843 1.5945168 1.6286246 1.6457763 1.6596082 1.7085484 1.7255604 1.9731665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.965 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.36364 0.48889 3243 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142367 -6.5142363 -6.5141958 -6.5141950 -6.5119780 -6.5119712 -6.5116738 -6.5116625 -6.5045555 -6.5045529 -6.5045074 -6.5044905 -5.7618585 -5.7618585 -3.3049208 -3.3049203 -3.2771297 -3.2771289 -3.2564202 -3.2564201 -1.5117470 -1.5117085 -1.5104436 -1.5103974 -1.5080519 -1.5080252 -1.5049395 -1.5049048 -1.5044292 -1.5044027 -1.5021722 -1.5020722 -1.5010204 -1.5010018 -1.4992322 -1.4991486 -1.4984802 -1.4984260 -1.4970352 -1.4969068 -0.0582574 -0.0568846 0.0403557 0.0425229 0.2121007 0.2242844 0.2354430 0.2438637 0.4297911 0.4310306 0.4613370 0.4657726 0.4666730 0.4709950 0.5003537 0.5005818 0.5734945 0.5762258 0.6625498 0.6646856 0.7406003 0.7473447 0.7920623 0.8215984 0.8383978 0.8623539 0.9802513 0.9927647 1.0175564 1.0323730 1.0449410 1.0714907 1.1129898 1.1236484 1.3433663 1.3597690 1.4040555 1.4256505 1.5218063 1.5378273 1.6017824 1.6164233 1.6523009 1.6621589 1.7015955 1.7135533 1.9800971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.00000 3244 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140854 -6.5140820 -6.5140698 -6.5140673 -6.5120036 -6.5120005 -6.5116666 -6.5116640 -6.5045679 -6.5045644 -6.5045333 -6.5045243 -5.7619271 -5.7619268 -3.3037057 -3.3037041 -3.2772430 -3.2772414 -3.2565210 -3.2565208 -1.5161491 -1.5161277 -1.5103858 -1.5103035 -1.5084801 -1.5083883 -1.5053071 -1.5052826 -1.5033441 -1.5031954 -1.5029496 -1.5028247 -1.5015692 -1.5015522 -1.5014276 -1.5013694 -1.4989661 -1.4989087 -1.4969628 -1.4969033 -0.2257023 -0.2118672 -0.1534481 -0.1415972 0.2915272 0.3084701 0.3889657 0.4159082 0.4655130 0.4731969 0.4917174 0.4923261 0.5153069 0.5161344 0.5194692 0.5237701 0.5376376 0.5429661 0.6908832 0.6940086 0.8308153 0.8402578 0.8866358 0.9115716 0.9312051 0.9514515 1.0605179 1.0983097 1.1582823 1.1618201 1.2344848 1.2571515 1.3232601 1.3373754 1.4506455 1.4606518 1.4938954 1.5024187 1.5740594 1.5870815 1.6350923 1.6414433 1.6564437 1.6715004 1.6765716 1.7046139 1.7191994 1.7449002 1.7720397 1.7796218 1.8623305 1.8778333 1.8795635 1.9048738 1.9431641 1.9614848 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)) : 0.080 4511.802 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 608.333 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.02222 3245 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140854 -6.5140803 -6.5140717 -6.5140707 -6.5120017 -6.5119994 -6.5116651 -6.5116637 -6.5045668 -6.5045627 -6.5045326 -6.5045229 -5.7619268 -5.7619264 -3.3037119 -3.3037101 -3.2772422 -3.2772406 -3.2565203 -3.2565199 -1.5160995 -1.5160787 -1.5102988 -1.5102446 -1.5084836 -1.5084034 -1.5053158 -1.5053000 -1.5033200 -1.5031706 -1.5029152 -1.5027878 -1.5016280 -1.5016141 -1.5014249 -1.5013928 -1.4989233 -1.4988772 -1.4969608 -1.4969044 -0.2252134 -0.2113947 -0.1529187 -0.1410849 0.2919360 0.3088720 0.3889994 0.4157922 0.4657028 0.4730092 0.4912742 0.4918649 0.5137296 0.5144068 0.5218793 0.5261947 0.5375543 0.5430945 0.6909819 0.6941298 0.8306807 0.8402133 0.8811705 0.9065226 0.9238518 0.9446695 1.0615757 1.0994876 1.1665981 1.1702359 1.2351185 1.2585429 1.3274564 1.3409414 1.4469112 1.4575574 1.4890694 1.4972232 1.5687821 1.5783520 1.6231332 1.6463196 1.6605352 1.6697969 1.6801077 1.7016599 1.7253988 1.7427217 1.7772886 1.7893564 1.8694166 1.8767533 1.8819414 1.9099882 1.9463651 1.9646529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.04444 3246 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140860 -6.5140794 -6.5140734 -6.5140694 -6.5120030 -6.5119999 -6.5116671 -6.5116649 -6.5045681 -6.5045649 -6.5045329 -6.5045249 -5.7619257 -5.7619255 -3.3037289 -3.3037284 -3.2772402 -3.2772398 -3.2565193 -3.2565191 -1.5159857 -1.5159459 -1.5101121 -1.5100990 -1.5085076 -1.5084625 -1.5053825 -1.5053311 -1.5033226 -1.5031852 -1.5028948 -1.5027641 -1.5016814 -1.5016480 -1.5014896 -1.5014594 -1.4989374 -1.4988999 -1.4969533 -1.4969247 -0.2237480 -0.2099783 -0.1513312 -0.1395492 0.2931537 0.3100700 0.3890722 0.4154129 0.4662560 0.4724156 0.4898681 0.4908780 0.5115030 0.5122074 0.5256292 0.5309998 0.5373325 0.5435403 0.6912459 0.6944594 0.8299001 0.8398535 0.8665449 0.8926408 0.9047422 0.9268488 1.0641782 1.1023696 1.1886411 1.1926364 1.2369553 1.2619176 1.3390424 1.3508366 1.4348779 1.4472247 1.4811366 1.4869207 1.5484407 1.5613646 1.6076753 1.6276207 1.6587846 1.6804410 1.6895608 1.7041552 1.7340575 1.7435768 1.7933717 1.8132005 1.8785991 1.8840027 1.8913964 1.9201053 1.9521823 1.9737929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.06667 3247 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140844 -6.5140791 -6.5140773 -6.5120029 -6.5119997 -6.5116694 -6.5116669 -6.5045702 -6.5045646 -6.5045339 -6.5045268 -5.7619241 -5.7619240 -3.3037584 -3.3037579 -3.2772377 -3.2772375 -3.2565175 -3.2565171 -1.5158688 -1.5157904 -1.5099106 -1.5099024 -1.5085753 -1.5085361 -1.5054705 -1.5054184 -1.5033042 -1.5031624 -1.5028646 -1.5027305 -1.5018104 -1.5017876 -1.5015688 -1.5015530 -1.4989504 -1.4988972 -1.4969682 -1.4969318 -0.2213094 -0.2076218 -0.1486877 -0.1369925 0.2951616 0.3120429 0.3891063 0.4146865 0.4671427 0.4713977 0.4877644 0.4898129 0.5098336 0.5106670 0.5290064 0.5353201 0.5379868 0.5445224 0.6916701 0.6949836 0.8258733 0.8378724 0.8484561 0.8730342 0.8798914 0.9026373 1.0672816 1.1056966 1.2186980 1.2233220 1.2400780 1.2656691 1.3535511 1.3625600 1.4195176 1.4321710 1.4738866 1.4789198 1.5246264 1.5381651 1.5866197 1.6028823 1.6442067 1.6640606 1.7155853 1.7200499 1.7482280 1.7515368 1.8184498 1.8443843 1.8868927 1.8902170 1.9129848 1.9321716 1.9549597 1.9845789 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) : 0.1 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 15 715 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)) : 0.070 5221.798 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 0.40909 0.08889 3248 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140887 -6.5140876 -6.5140824 -6.5140811 -6.5120014 -6.5120006 -6.5116706 -6.5116671 -6.5045693 -6.5045641 -6.5045343 -6.5045278 -5.7619219 -5.7619217 -3.3037979 -3.3037976 -3.2772349 -3.2772337 -3.2565143 -3.2565139 -1.5156018 -1.5155566 -1.5096089 -1.5095975 -1.5086856 -1.5086370 -1.5055309 -1.5054892 -1.5032467 -1.5031492 -1.5027887 -1.5026754 -1.5019010 -1.5018719 -1.5016587 -1.5016454 -1.4989223 -1.4988964 -1.4969903 -1.4969386 -0.2179035 -0.2043314 -0.1449922 -0.1334194 0.2979220 0.3147558 0.3889704 0.4134919 0.4682747 0.4700626 0.4854822 0.4888660 0.5089045 0.5097495 0.5310809 0.5350026 0.5428441 0.5463043 0.6922159 0.6956588 0.8099511 0.8285632 0.8381616 0.8493669 0.8601081 0.8761584 1.0701527 1.1084738 1.2419425 1.2527571 1.2572584 1.2688677 1.3585937 1.3634680 1.4160182 1.4243337 1.4642591 1.4765281 1.5059973 1.5139993 1.5625855 1.5782180 1.6225141 1.6398768 1.7255213 1.7402303 1.7633951 1.7833018 1.8459481 1.8762156 1.8951523 1.8987324 1.9225490 1.9476477 1.9659428 1.9892400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.11111 3249 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140890 -6.5140868 -6.5140834 -6.5119999 -6.5119989 -6.5116702 -6.5116661 -6.5045665 -6.5045610 -6.5045335 -6.5045270 -5.7619191 -5.7619189 -3.3038471 -3.3038467 -3.2772302 -3.2772290 -3.2565099 -3.2565095 -1.5153069 -1.5152666 -1.5092450 -1.5092317 -1.5087874 -1.5087400 -1.5056116 -1.5055673 -1.5031862 -1.5031058 -1.5026977 -1.5025991 -1.5019908 -1.5019623 -1.5017036 -1.5016872 -1.4988981 -1.4988717 -1.4969811 -1.4969297 -0.2135391 -0.2001166 -0.1402508 -0.1288364 0.3013775 0.3181505 0.3884856 0.4116845 0.4682398 0.4699534 0.4833497 0.4880945 0.5087279 0.5093729 0.5313141 0.5332560 0.5479005 0.5486898 0.6928109 0.6963648 0.7857456 0.8080866 0.8191994 0.8328794 0.8517570 0.8562431 1.0723972 1.1101106 1.2467605 1.2659887 1.2814200 1.2876309 1.3503715 1.3525885 1.4183044 1.4232252 1.4681618 1.4808828 1.4897745 1.4987349 1.5397012 1.5582078 1.5970059 1.6138573 1.7285967 1.7479675 1.7967988 1.8206526 1.8614390 1.8891536 1.9080807 1.9091065 1.9306277 1.9649058 1.9867406 1.9911798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.13333 3250 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5140980 -6.5140956 -6.5140914 -6.5119988 -6.5119973 -6.5116702 -6.5116662 -6.5045653 -6.5045593 -6.5045328 -6.5045261 -5.7619158 -5.7619157 -3.3039060 -3.3039058 -3.2772249 -3.2772236 -3.2565051 -3.2565046 -1.5150136 -1.5149695 -1.5089957 -1.5089170 -1.5087916 -1.5087634 -1.5057432 -1.5057082 -1.5031354 -1.5030791 -1.5026128 -1.5025359 -1.5020523 -1.5020302 -1.5018673 -1.5018513 -1.4988752 -1.4988491 -1.4969829 -1.4969039 -0.2082285 -0.1949908 -0.1344719 -0.1232535 0.3054369 0.3221354 0.3874353 0.4091233 0.4668495 0.4713942 0.4814975 0.4874024 0.5092844 0.5094997 0.5296086 0.5304646 0.5507949 0.5518628 0.6932908 0.6968350 0.7613595 0.7836936 0.7921766 0.8113033 0.8467047 0.8548280 1.0737018 1.1101727 1.2492845 1.2617482 1.2859784 1.3009510 1.3388687 1.3579606 1.4097083 1.4219104 1.4655537 1.4796365 1.4975481 1.5107216 1.5220779 1.5480821 1.5714980 1.5887311 1.7316761 1.7515645 1.8333527 1.8465629 1.8655480 1.8815345 1.9060203 1.9359224 1.9596292 1.9689113 1.9910857 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.15556 3251 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5141083 -6.5141007 -6.5140988 -6.5119969 -6.5119918 -6.5116703 -6.5116682 -6.5045630 -6.5045579 -6.5045314 -6.5045253 -5.7619120 -5.7619119 -3.3039729 -3.3039725 -3.2772188 -3.2772175 -3.2564996 -3.2564992 -1.5146766 -1.5146492 -1.5091080 -1.5090317 -1.5083509 -1.5083406 -1.5058833 -1.5058503 -1.5030970 -1.5030650 -1.5025305 -1.5025009 -1.5021322 -1.5021210 -1.5019764 -1.5019416 -1.4988469 -1.4988254 -1.4969469 -1.4969018 -0.2019883 -0.1889717 -0.1276669 -0.1166830 0.3099673 0.3265765 0.3855946 0.4056999 0.4656876 0.4727569 0.4799559 0.4866950 0.5100463 0.5105945 0.5256748 0.5266451 0.5516193 0.5538774 0.6933129 0.6964239 0.7400721 0.7609281 0.7670595 0.7859751 0.8472621 0.8563997 1.0736397 1.1081587 1.2394523 1.2615214 1.2703163 1.2965249 1.3270535 1.3607158 1.4069436 1.4251123 1.4572839 1.4715523 1.5085123 1.5200816 1.5372673 1.5445845 1.5622172 1.5741835 1.7351341 1.7543304 1.8276772 1.8591792 1.8683147 1.9060562 1.9081923 1.9425227 1.9617319 1.9989592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.17778 3252 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141221 -6.5141173 -6.5141137 -6.5141053 -6.5119968 -6.5119907 -6.5116712 -6.5116680 -6.5045627 -6.5045567 -6.5045306 -6.5045268 -5.7619079 -5.7619077 -3.3040469 -3.3040459 -3.2772118 -3.2772107 -3.2564939 -3.2564931 -1.5143014 -1.5142693 -1.5093233 -1.5092286 -1.5078580 -1.5078276 -1.5060305 -1.5059981 -1.5031004 -1.5030736 -1.5025810 -1.5025266 -1.5022506 -1.5021964 -1.5020048 -1.5019778 -1.4988290 -1.4987996 -1.4969617 -1.4969090 -0.1948401 -0.1820830 -0.1198508 -0.1091434 0.3147564 0.3312551 0.3827672 0.4013482 0.4648138 0.4734533 0.4787861 0.4860063 0.5103863 0.5123721 0.5198460 0.5217079 0.5503216 0.5531218 0.6920451 0.6937828 0.7243719 0.7412188 0.7474033 0.7629897 0.8492998 0.8589067 1.0715504 1.1034139 1.2207478 1.2465987 1.2666076 1.2853389 1.3089456 1.3496650 1.3928161 1.4125873 1.4711159 1.4898646 1.4969141 1.5226479 1.5295050 1.5483997 1.5938827 1.5977930 1.7387980 1.7556208 1.8051403 1.8381865 1.8835388 1.9074409 1.9340581 1.9449747 1.9723948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1185.276 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.20000 3253 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141343 -6.5141296 -6.5141184 -6.5141156 -6.5119944 -6.5119911 -6.5116714 -6.5116692 -6.5045610 -6.5045552 -6.5045320 -6.5045261 -5.7619034 -5.7619032 -3.3041254 -3.3041248 -3.2772044 -3.2772039 -3.2564875 -3.2564872 -1.5139207 -1.5138884 -1.5095303 -1.5094296 -1.5073533 -1.5073386 -1.5061667 -1.5061249 -1.5031645 -1.5031111 -1.5026636 -1.5026272 -1.5023669 -1.5023125 -1.5019071 -1.5018712 -1.4988202 -1.4987874 -1.4969617 -1.4969177 -0.1868124 -0.1743554 -0.1110428 -0.1006578 0.3194634 0.3357950 0.3788493 0.3960598 0.4639502 0.4726070 0.4780343 0.4855323 0.5064473 0.5113393 0.5157681 0.5188974 0.5465400 0.5491474 0.6869456 0.6889084 0.7150777 0.7256462 0.7366302 0.7447981 0.8520024 0.8619709 1.0665777 1.0952547 1.2017039 1.2224538 1.2638941 1.2713852 1.2920358 1.3386121 1.3714530 1.3869785 1.4624491 1.4833145 1.5204251 1.5334156 1.5455108 1.5538398 1.6356414 1.6373094 1.7418339 1.7525553 1.7886613 1.8151133 1.8801355 1.8866288 1.9523128 1.9654228 1.9852372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.22222 3254 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141427 -6.5141344 -6.5141289 -6.5141246 -6.5119928 -6.5119868 -6.5116711 -6.5116691 -6.5045604 -6.5045539 -6.5045306 -6.5045245 -5.7618987 -5.7618985 -3.3042071 -3.3042065 -3.2771966 -3.2771963 -3.2564806 -3.2564801 -1.5134938 -1.5134705 -1.5097182 -1.5096373 -1.5069420 -1.5069082 -1.5061930 -1.5061295 -1.5032558 -1.5031804 -1.5028024 -1.5027502 -1.5024169 -1.5023837 -1.5017114 -1.5016573 -1.4987877 -1.4987498 -1.4969677 -1.4969083 -0.1779415 -0.1658292 -0.1012701 -0.0912561 0.3235033 0.3394883 0.3739611 0.3899325 0.4624456 0.4696273 0.4768181 0.4853480 0.4971755 0.5027723 0.5175542 0.5205896 0.5407676 0.5425800 0.6787744 0.6820937 0.7083160 0.7191558 0.7307700 0.7355798 0.8550773 0.8653928 1.0579776 1.0833688 1.1850257 1.1983586 1.2434726 1.2581944 1.2859586 1.3281148 1.3510562 1.3627827 1.4406879 1.4619426 1.5328384 1.5528140 1.5808284 1.5845994 1.6712481 1.6778857 1.7411842 1.7497553 1.7843108 1.7954852 1.8574435 1.8728827 1.9589235 1.9719849 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 92 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)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1169.249 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.24444 3255 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141525 -6.5141489 -6.5141429 -6.5141412 -6.5119926 -6.5119865 -6.5116709 -6.5116697 -6.5045590 -6.5045530 -6.5045300 -6.5045234 -5.7618939 -5.7618938 -3.3042919 -3.3042914 -3.2771887 -3.2771885 -3.2564737 -3.2564732 -1.5131218 -1.5130978 -1.5099749 -1.5098812 -1.5068334 -1.5067705 -1.5059593 -1.5059343 -1.5033850 -1.5033097 -1.5030085 -1.5029863 -1.5024514 -1.5023870 -1.5014836 -1.5014432 -1.4987581 -1.4987215 -1.4969727 -1.4969052 -0.1682772 -0.1565589 -0.0905678 -0.0809803 0.3258671 0.3409164 0.3687376 0.3832323 0.4592197 0.4632719 0.4737320 0.4833685 0.4890415 0.4951751 0.5179980 0.5219808 0.5354120 0.5362826 0.6709401 0.6739981 0.7041264 0.7195126 0.7256128 0.7370971 0.8583112 0.8689747 1.0456905 1.0682181 1.1697402 1.1751194 1.2228999 1.2371635 1.2827919 1.3122847 1.3321805 1.3507243 1.4193276 1.4426984 1.5416787 1.5617163 1.6226431 1.6269504 1.6824976 1.7062851 1.7488897 1.7602451 1.7857202 1.7929460 1.8325258 1.8568450 1.9587441 1.9810018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.26667 3256 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141601 -6.5141596 -6.5141496 -6.5141491 -6.5119870 -6.5119866 -6.5116686 -6.5116678 -6.5045568 -6.5045501 -6.5045260 -6.5045189 -5.7618891 -5.7618890 -3.3043762 -3.3043760 -3.2771804 -3.2771802 -3.2564656 -3.2564656 -1.5127451 -1.5127294 -1.5101314 -1.5100891 -1.5069005 -1.5068658 -1.5054418 -1.5054234 -1.5035149 -1.5034248 -1.5031747 -1.5031121 -1.5024335 -1.5023564 -1.5012218 -1.5012021 -1.4986893 -1.4986474 -1.4969517 -1.4969203 -0.1578828 -0.1466140 -0.0789828 -0.0698854 0.3249983 0.3379148 0.3642541 0.3764309 0.4520955 0.4534447 0.4692443 0.4754243 0.4873604 0.4927247 0.5135036 0.5178777 0.5350059 0.5359867 0.6646416 0.6670212 0.7034432 0.7216103 0.7261965 0.7423411 0.8614207 0.8724603 1.0306851 1.0510563 1.1474210 1.1587801 1.2046881 1.2163343 1.2706099 1.2881754 1.3270646 1.3443374 1.4002258 1.4304552 1.5506586 1.5708139 1.6356095 1.6705966 1.6975270 1.7016196 1.7643466 1.7739333 1.8001651 1.8141129 1.8207526 1.8404268 1.9600992 1.9891475 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.28889 3257 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141692 -6.5141668 -6.5141503 -6.5141478 -6.5119846 -6.5119818 -6.5116672 -6.5116663 -6.5045550 -6.5045479 -6.5045233 -6.5045148 -5.7618843 -5.7618842 -3.3044592 -3.3044588 -3.2771723 -3.2771721 -3.2564586 -3.2564584 -1.5123803 -1.5123641 -1.5102797 -1.5102495 -1.5070111 -1.5069604 -1.5048006 -1.5047915 -1.5036401 -1.5035216 -1.5033408 -1.5032540 -1.5023549 -1.5022939 -1.5009386 -1.5009221 -1.4986342 -1.4986075 -1.4969391 -1.4969217 -0.1468426 -0.1360863 -0.0665772 -0.0580461 0.3193076 0.3296144 0.3598037 0.3695069 0.4397360 0.4454126 0.4644569 0.4675893 0.4876044 0.4927781 0.5065562 0.5105779 0.5386916 0.5403992 0.6602819 0.6621652 0.7052415 0.7235097 0.7320369 0.7498225 0.8639913 0.8754641 1.0146240 1.0335247 1.1224688 1.1423192 1.1891832 1.1974309 1.2533384 1.2604921 1.3297514 1.3388976 1.3851445 1.4266433 1.5597574 1.5803963 1.6188780 1.6754848 1.7100942 1.7350263 1.7742010 1.7749911 1.7992798 1.8157416 1.8562904 1.8639227 1.9628101 1.9963400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.40909 0.31111 3258 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141802 -6.5141786 -6.5141574 -6.5141556 -6.5119825 -6.5119801 -6.5116668 -6.5116661 -6.5045543 -6.5045467 -6.5045203 -6.5045123 -5.7618799 -5.7618797 -3.3045404 -3.3045398 -3.2771649 -3.2771646 -3.2564519 -3.2564517 -1.5120810 -1.5120552 -1.5104492 -1.5104156 -1.5071784 -1.5071446 -1.5044418 -1.5043888 -1.5036832 -1.5035325 -1.5034813 -1.5033668 -1.5022877 -1.5022228 -1.5006753 -1.5006443 -1.4986055 -1.4985705 -1.4969358 -1.4969220 -0.1352693 -0.1251000 -0.0534422 -0.0455680 0.3085730 0.3174087 0.3522078 0.3607744 0.4301433 0.4390821 0.4595090 0.4609773 0.4878942 0.4922858 0.5013951 0.5043079 0.5439146 0.5461972 0.6577488 0.6593515 0.7086562 0.7262979 0.7402246 0.7589449 0.8653920 0.8774379 0.9993361 1.0173333 1.0979090 1.1227823 1.1715694 1.1836514 1.2325851 1.2354227 1.3247744 1.3421107 1.3767791 1.4296454 1.5666510 1.5892890 1.5992027 1.6522299 1.7154282 1.7575329 1.7748348 1.7887765 1.8107654 1.8197312 1.9007219 1.9091138 1.9671968 1.9989017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.33333 3259 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141901 -6.5141886 -6.5141665 -6.5141632 -6.5119851 -6.5119791 -6.5116689 -6.5116662 -6.5045536 -6.5045469 -6.5045210 -6.5045118 -5.7618756 -5.7618754 -3.3046173 -3.3046163 -3.2771582 -3.2771575 -3.2564463 -3.2564456 -1.5118689 -1.5118348 -1.5106180 -1.5105389 -1.5073191 -1.5073047 -1.5043742 -1.5043088 -1.5037389 -1.5036983 -1.5032255 -1.5032229 -1.5022813 -1.5021608 -1.5004173 -1.5003838 -1.4985835 -1.4985300 -1.4969603 -1.4969566 -0.1233137 -0.1138191 -0.0397012 -0.0325943 0.2941978 0.3027908 0.3396057 0.3480294 0.4259807 0.4368357 0.4545434 0.4553081 0.4869184 0.4899134 0.4995680 0.5008896 0.5497566 0.5524590 0.6566825 0.6581599 0.7131785 0.7298697 0.7495709 0.7692778 0.8647651 0.8777351 0.9865178 1.0041055 1.0745734 1.1019123 1.1506854 1.1730878 1.2054601 1.2176674 1.3173054 1.3478734 1.3771501 1.4369648 1.5590663 1.5913901 1.5972441 1.6316769 1.6986305 1.7485328 1.7761796 1.7940829 1.8475953 1.8552344 1.9333094 1.9477548 1.9837394 1.9948219 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.35556 3260 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141995 -6.5141985 -6.5141737 -6.5141718 -6.5119813 -6.5119781 -6.5116687 -6.5116653 -6.5045546 -6.5045457 -6.5045180 -6.5045095 -5.7618716 -5.7618715 -3.3046877 -3.3046875 -3.2771514 -3.2771509 -3.2564404 -3.2564397 -1.5116928 -1.5116519 -1.5106749 -1.5106529 -1.5074690 -1.5074502 -1.5044392 -1.5043931 -1.5038939 -1.5038597 -1.5028542 -1.5028452 -1.5021791 -1.5020697 -1.5001535 -1.5001225 -1.4985455 -1.4985056 -1.4969884 -1.4969539 -0.1111781 -0.1024630 -0.0255305 -0.0193277 0.2779541 0.2868995 0.3228653 0.3314334 0.4265713 0.4381969 0.4497603 0.4510878 0.4844279 0.4869695 0.4991347 0.5005563 0.5558126 0.5588010 0.6566705 0.6581146 0.7185532 0.7339598 0.7593178 0.7803921 0.8612489 0.8758844 0.9774935 0.9951373 1.0531158 1.0815671 1.1291062 1.1614537 1.1794942 1.2000144 1.3128531 1.3533263 1.3847459 1.4465741 1.5384191 1.5879750 1.5997750 1.6269153 1.6773236 1.7282248 1.7772828 1.7946799 1.8913000 1.8979441 1.9400926 1.9582963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.37778 3261 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142061 -6.5142025 -6.5141771 -6.5141768 -6.5119825 -6.5119796 -6.5116705 -6.5116666 -6.5045550 -6.5045460 -6.5045195 -6.5045100 -5.7618680 -5.7618680 -3.3047504 -3.3047501 -3.2771461 -3.2771451 -3.2564356 -3.2564348 -1.5116499 -1.5115466 -1.5106845 -1.5106615 -1.5076330 -1.5075952 -1.5045670 -1.5045418 -1.5040567 -1.5040063 -1.5025033 -1.5024745 -1.5020153 -1.5019402 -1.4999119 -1.4998485 -1.4985236 -1.4984966 -1.4970488 -1.4969913 -0.0991343 -0.0913239 -0.0111906 -0.0060564 0.2613227 0.2707816 0.3039248 0.3128015 0.4294052 0.4404718 0.4469681 0.4486141 0.4816339 0.4842015 0.4994903 0.5010343 0.5617699 0.5649389 0.6573470 0.6588126 0.7246559 0.7382923 0.7687840 0.7917964 0.8545044 0.8720231 0.9727648 0.9908714 1.0341821 1.0630598 1.1080212 1.1478114 1.1550591 1.1822790 1.3129250 1.3602392 1.3957307 1.4565821 1.5176193 1.5669631 1.6093871 1.6345114 1.6576056 1.7066475 1.7753607 1.7921287 1.9312196 1.9384198 1.9401864 1.9564500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.40000 3262 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142174 -6.5142119 -6.5141849 -6.5141804 -6.5119837 -6.5119774 -6.5116724 -6.5116658 -6.5045545 -6.5045457 -6.5045183 -6.5045088 -5.7618650 -5.7618649 -3.3048053 -3.3048050 -3.2771410 -3.2771402 -3.2564310 -3.2564307 -1.5116674 -1.5115420 -1.5106417 -1.5106133 -1.5077632 -1.5077323 -1.5047181 -1.5046406 -1.5041782 -1.5041334 -1.5023509 -1.5022991 -1.5017870 -1.5017605 -1.4996924 -1.4996596 -1.4984979 -1.4984841 -1.4970393 -1.4969754 -0.0875495 -0.0807915 0.0029318 0.0068102 0.2455295 0.2554400 0.2845575 0.2937912 0.4318585 0.4391859 0.4484398 0.4499724 0.4790899 0.4817692 0.5000549 0.5014223 0.5673495 0.5706170 0.6583569 0.6598875 0.7314111 0.7425623 0.7772803 0.8029552 0.8451682 0.8670141 0.9716951 0.9905660 1.0185777 1.0474292 1.0883803 1.1321896 1.1333034 1.1645446 1.3175264 1.3694286 1.4070618 1.4633957 1.5024059 1.5446887 1.6122919 1.6396471 1.6498773 1.6874134 1.7697355 1.7866278 1.9382154 1.9468755 1.9714436 1.9802807 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.312 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.40909 0.42222 3263 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142224 -6.5142220 -6.5141895 -6.5141884 -6.5119845 -6.5119806 -6.5116728 -6.5116663 -6.5045548 -6.5045478 -6.5045190 -6.5045079 -5.7618625 -5.7618624 -3.3048506 -3.3048504 -3.2771369 -3.2771363 -3.2564274 -3.2564271 -1.5117031 -1.5116203 -1.5105843 -1.5105577 -1.5078611 -1.5078363 -1.5047928 -1.5047842 -1.5042904 -1.5042750 -1.5023101 -1.5022414 -1.5015229 -1.5015060 -1.4995105 -1.4994756 -1.4984980 -1.4984809 -1.4970747 -1.4970128 -0.0769000 -0.0713620 0.0162565 0.0187069 0.2316690 0.2418321 0.2662460 0.2756713 0.4325230 0.4366537 0.4515924 0.4549028 0.4767967 0.4796660 0.5004767 0.5015529 0.5722784 0.5755757 0.6594587 0.6610822 0.7386847 0.7463962 0.7841402 0.8131818 0.8346995 0.8619841 0.9727430 0.9920750 1.0077422 1.0355125 1.0712677 1.1121090 1.1186008 1.1472325 1.3259516 1.3807251 1.4148022 1.4622756 1.4985948 1.5249329 1.6009039 1.6409329 1.6540295 1.6784923 1.7607479 1.7783775 1.9391023 1.9510167 1.9949261 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 88 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.40909 0.44444 3264 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142312 -6.5142282 -6.5141930 -6.5141914 -6.5119827 -6.5119784 -6.5116756 -6.5116671 -6.5045530 -6.5045493 -6.5045198 -6.5045054 -5.7618605 -5.7618605 -3.3048855 -3.3048851 -3.2771336 -3.2771330 -3.2564245 -3.2564241 -1.5117161 -1.5116840 -1.5105164 -1.5105039 -1.5079803 -1.5079291 -1.5049055 -1.5048589 -1.5043624 -1.5043438 -1.5022580 -1.5021991 -1.5012844 -1.5012800 -1.4993683 -1.4993469 -1.4984909 -1.4984828 -1.4970981 -1.4969797 -0.0677790 -0.0636365 0.0279119 0.0289100 0.2207310 0.2308331 0.2504463 0.2595979 0.4321384 0.4345371 0.4561764 0.4598671 0.4746448 0.4777871 0.5006861 0.5014346 0.5762924 0.5795636 0.6604537 0.6621811 0.7461649 0.7494678 0.7887211 0.8204421 0.8261827 0.8577365 0.9741511 0.9913045 1.0046359 1.0275434 1.0582893 1.0943666 1.1064620 1.1310817 1.3373706 1.3933843 1.4128336 1.4610407 1.4950369 1.5160613 1.5867382 1.6291410 1.6637409 1.6847343 1.7497984 1.7679248 1.9422801 1.9579096 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1112.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.46667 3265 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142361 -6.5142346 -6.5141971 -6.5141939 -6.5119824 -6.5119782 -6.5116753 -6.5116688 -6.5045535 -6.5045493 -6.5045186 -6.5045053 -5.7618593 -5.7618591 -3.3049091 -3.3049090 -3.2771317 -3.2771308 -3.2564225 -3.2564223 -1.5117531 -1.5117220 -1.5104805 -1.5104512 -1.5080612 -1.5080285 -1.5049579 -1.5049350 -1.5044334 -1.5044024 -1.5022352 -1.5021742 -1.5011380 -1.5011295 -1.4992984 -1.4992475 -1.4984911 -1.4984701 -1.4970979 -1.4969835 -0.0608573 -0.0582685 0.0362346 0.0370557 0.2134741 0.2230627 0.2388659 0.2468772 0.4316473 0.4330395 0.4607824 0.4639890 0.4725405 0.4760451 0.5007370 0.5011770 0.5791463 0.5823562 0.6611964 0.6630105 0.7513225 0.7533623 0.7903764 0.8159356 0.8297154 0.8545978 0.9748304 0.9888128 1.0068662 1.0225155 1.0515764 1.0794913 1.0989700 1.1171322 1.3510752 1.3973365 1.4107837 1.4597279 1.4890418 1.5167307 1.5790850 1.6117400 1.6766407 1.6939320 1.7394209 1.7563876 1.9470819 1.9664867 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.40909 0.48889 3266 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142380 -6.5141965 -6.5141952 -6.5119793 -6.5119758 -6.5116748 -6.5116672 -6.5045531 -6.5045499 -6.5045159 -6.5045020 -5.7618585 -5.7618585 -3.3049211 -3.3049205 -3.2771301 -3.2771296 -3.2564213 -3.2564207 -1.5117708 -1.5117497 -1.5104422 -1.5103968 -1.5080728 -1.5080397 -1.5050242 -1.5049807 -1.5044367 -1.5044108 -1.5022250 -1.5021621 -1.5010563 -1.5010284 -1.4992354 -1.4991958 -1.4984900 -1.4984462 -1.4970284 -1.4969498 -0.0567850 -0.0558217 0.0403252 0.0419226 0.2100876 0.2188614 0.2331315 0.2392964 0.4314176 0.4322201 0.4645394 0.4661256 0.4708662 0.4746298 0.5007562 0.5009423 0.5806364 0.5837928 0.6615936 0.6634541 0.7523677 0.7581367 0.7896458 0.8125078 0.8332168 0.8528225 0.9749603 0.9876051 1.0089165 1.0194780 1.0513423 1.0690742 1.0972447 1.1073507 1.3664208 1.3826069 1.4228018 1.4500863 1.4937939 1.5133511 1.5827605 1.5952538 1.6885187 1.6973736 1.7345278 1.7464322 1.9511471 1.9738091 1.9988608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.00000 3267 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140876 -6.5140818 -6.5140732 -6.5140704 -6.5120019 -6.5120016 -6.5116675 -6.5116652 -6.5045671 -6.5045639 -6.5045351 -6.5045285 -5.7619271 -5.7619269 -3.3037060 -3.3037050 -3.2772431 -3.2772414 -3.2565219 -3.2565212 -1.5161340 -1.5161316 -1.5103754 -1.5103028 -1.5084748 -1.5084012 -1.5053326 -1.5052854 -1.5032592 -1.5031196 -1.5030281 -1.5029107 -1.5016280 -1.5015940 -1.5014772 -1.5014389 -1.4989393 -1.4989030 -1.4969735 -1.4969399 -0.2198360 -0.2120884 -0.1555876 -0.1488074 0.3066173 0.3176830 0.3877013 0.4040966 0.4636776 0.4682278 0.4915155 0.4918219 0.5158744 0.5162975 0.5217339 0.5244080 0.5376248 0.5408569 0.6865893 0.6881378 0.8308579 0.8356222 0.8946643 0.9097458 0.9305978 0.9433458 1.0795274 1.1017526 1.1586954 1.1606368 1.2328609 1.2473657 1.3225736 1.3304490 1.4688624 1.4769642 1.5044240 1.5093294 1.5928119 1.6024818 1.6319837 1.6434546 1.6450051 1.6615608 1.6678600 1.6834859 1.7167771 1.7310646 1.7528813 1.7581612 1.8629019 1.8708344 1.8853766 1.8985482 1.9471616 1.9563324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.02222 3268 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140848 -6.5140805 -6.5140725 -6.5140709 -6.5120024 -6.5120007 -6.5116660 -6.5116656 -6.5045662 -6.5045626 -6.5045330 -6.5045287 -5.7619267 -5.7619266 -3.3037112 -3.3037109 -3.2772420 -3.2772415 -3.2565208 -3.2565205 -1.5161049 -1.5160914 -1.5103053 -1.5102531 -1.5084487 -1.5084391 -1.5053294 -1.5053051 -1.5032504 -1.5031149 -1.5030137 -1.5028965 -1.5015751 -1.5015627 -1.5014704 -1.5014488 -1.4989302 -1.4988964 -1.4969611 -1.4969425 -0.2193534 -0.2116164 -0.1550562 -0.1482870 0.3070165 0.3180851 0.3877147 0.4040385 0.4638342 0.4682040 0.4909890 0.4912925 0.5143526 0.5147164 0.5240390 0.5268412 0.5375354 0.5409729 0.6866692 0.6882311 0.8307800 0.8355856 0.8891798 0.9047153 0.9231889 0.9364640 1.0806762 1.1029890 1.1671202 1.1691077 1.2334151 1.2484305 1.3268548 1.3343460 1.4652374 1.4743596 1.4993330 1.5030950 1.5806791 1.5876620 1.6247875 1.6435514 1.6510514 1.6649107 1.6776469 1.6880261 1.7155384 1.7256925 1.7601043 1.7688126 1.8690380 1.8728985 1.8878910 1.9026498 1.9503368 1.9596800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.04444 3269 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140848 -6.5140813 -6.5140750 -6.5140692 -6.5120027 -6.5119998 -6.5116665 -6.5116654 -6.5045652 -6.5045622 -6.5045331 -6.5045298 -5.7619257 -5.7619256 -3.3037288 -3.3037282 -3.2772403 -3.2772400 -3.2565193 -3.2565191 -1.5159902 -1.5159746 -1.5101381 -1.5101014 -1.5085094 -1.5084577 -1.5053844 -1.5053307 -1.5032285 -1.5031068 -1.5029843 -1.5028717 -1.5016219 -1.5015948 -1.5014948 -1.5014873 -1.4989265 -1.4988861 -1.4969595 -1.4969503 -0.2179070 -0.2102020 -0.1534629 -0.1467271 0.3082046 0.3192824 0.3877259 0.4038313 0.4642839 0.4681114 0.4894653 0.4899409 0.5121022 0.5124742 0.5279909 0.5317022 0.5373024 0.5414489 0.6869015 0.6885026 0.8302919 0.8352903 0.8742696 0.8907698 0.9039915 0.9184795 1.0834997 1.1060346 1.1893943 1.1916384 1.2351110 1.2511713 1.3387487 1.3451809 1.4532609 1.4653693 1.4866043 1.4909431 1.5560643 1.5631046 1.6104677 1.6331441 1.6423689 1.6677636 1.7002746 1.7041719 1.7185032 1.7224315 1.7791318 1.7933305 1.8800950 1.8838335 1.8960605 1.9119712 1.9572413 1.9688319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.06667 3270 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140812 -6.5140739 -6.5140722 -6.5120016 -6.5119990 -6.5116656 -6.5116651 -6.5045632 -6.5045620 -6.5045331 -6.5045296 -5.7619240 -5.7619239 -3.3037574 -3.3037569 -3.2772374 -3.2772371 -3.2565170 -3.2565166 -1.5158158 -1.5157550 -1.5098983 -1.5098696 -1.5085494 -1.5085346 -1.5054147 -1.5053892 -1.5031949 -1.5030982 -1.5029117 -1.5028189 -1.5016702 -1.5016621 -1.5015777 -1.5015515 -1.4989007 -1.4988750 -1.4969563 -1.4969430 -0.2155002 -0.2078485 -0.1508100 -0.1441299 0.3101619 0.3212575 0.3876480 0.4033869 0.4650042 0.4678815 0.4873152 0.4882532 0.5103883 0.5108173 0.5313617 0.5356917 0.5383632 0.5428043 0.6872761 0.6889363 0.8278344 0.8337608 0.8542828 0.8704200 0.8793744 0.8943530 1.0868347 1.1095750 1.2194019 1.2225273 1.2384224 1.2547300 1.3545035 1.3591152 1.4361982 1.4498522 1.4694776 1.4805727 1.5326225 1.5392508 1.5904799 1.6105578 1.6330694 1.6539723 1.7017361 1.7109627 1.7393034 1.7550352 1.8068746 1.8253967 1.8905189 1.8931628 1.9162385 1.9256489 1.9610846 1.9785777 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.08889 3271 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140879 -6.5140847 -6.5140812 -6.5140780 -6.5120005 -6.5119989 -6.5116657 -6.5116651 -6.5045605 -6.5045589 -6.5045340 -6.5045300 -5.7619218 -5.7619217 -3.3037972 -3.3037966 -3.2772336 -3.2772335 -3.2565134 -3.2565129 -1.5155619 -1.5155496 -1.5095918 -1.5095874 -1.5086558 -1.5086389 -1.5054951 -1.5054730 -1.5031540 -1.5030607 -1.5028253 -1.5027349 -1.5018162 -1.5018088 -1.5016215 -1.5015997 -1.4988711 -1.4988552 -1.4969584 -1.4969338 -0.2121393 -0.2045625 -0.1471013 -0.1404996 0.3128511 0.3239793 0.3873361 0.4025665 0.4659305 0.4674573 0.4850597 0.4866746 0.5093151 0.5097586 0.5328232 0.5350383 0.5436382 0.5456034 0.6877666 0.6895105 0.8160012 0.8266894 0.8381672 0.8458747 0.8586907 0.8687973 1.0898292 1.1125543 1.2390653 1.2545753 1.2563002 1.2599053 1.3634024 1.3656804 1.4258751 1.4339987 1.4569787 1.4702717 1.5125036 1.5197733 1.5694435 1.5896732 1.6150772 1.6322931 1.6994115 1.7121296 1.7756524 1.7935756 1.8394181 1.8613183 1.8959256 1.8998487 1.9363244 1.9453435 1.9621457 1.9802247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.11111 3272 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140940 -6.5140921 -6.5140879 -6.5140862 -6.5120002 -6.5119993 -6.5116662 -6.5116658 -6.5045610 -6.5045589 -6.5045345 -6.5045304 -5.7619191 -5.7619190 -3.3038473 -3.3038470 -3.2772297 -3.2772291 -3.2565097 -3.2565094 -1.5152995 -1.5152832 -1.5092527 -1.5092452 -1.5087835 -1.5087579 -1.5055976 -1.5055752 -1.5031317 -1.5030738 -1.5027277 -1.5026690 -1.5019289 -1.5019189 -1.5017809 -1.5017629 -1.4988590 -1.4988488 -1.4969625 -1.4969325 -0.2078335 -0.2003532 -0.1423431 -0.1358423 0.3162086 0.3273951 0.3865926 0.4011943 0.4667209 0.4671167 0.4830874 0.4854966 0.5088560 0.5091995 0.5322432 0.5332310 0.5488466 0.5492093 0.6882987 0.6901323 0.7926615 0.8076393 0.8163768 0.8272076 0.8493704 0.8521168 1.0920023 1.1143520 1.2441070 1.2607450 1.2841543 1.2878607 1.3546211 1.3569602 1.4185234 1.4222569 1.4653983 1.4718505 1.4952667 1.5023564 1.5518129 1.5747318 1.5915846 1.6085216 1.6997832 1.7138569 1.8139596 1.8317001 1.8689632 1.8918037 1.9019212 1.9074771 1.9331717 1.9631756 1.9754857 1.9825803 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.13333 3273 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5141014 -6.5140972 -6.5140946 -6.5119999 -6.5119984 -6.5116706 -6.5116676 -6.5045625 -6.5045571 -6.5045351 -6.5045327 -5.7619158 -5.7619157 -3.3039066 -3.3039062 -3.2772250 -3.2772238 -3.2565054 -3.2565047 -1.5150317 -1.5149905 -1.5089680 -1.5089138 -1.5088407 -1.5088304 -1.5057575 -1.5057346 -1.5030974 -1.5030622 -1.5026432 -1.5025879 -1.5021111 -1.5020436 -1.5019135 -1.5019097 -1.4988565 -1.4988374 -1.4969927 -1.4969467 -0.2025956 -0.1952338 -0.1365434 -0.1301670 0.3201444 0.3314324 0.3851764 0.3990854 0.4661340 0.4681285 0.4816258 0.4847706 0.5090227 0.5091518 0.5299681 0.5303742 0.5523070 0.5529252 0.6887717 0.6906577 0.7676705 0.7825612 0.7902677 0.8035030 0.8463632 0.8505048 1.0929958 1.1145373 1.2485118 1.2622158 1.2928083 1.3034119 1.3351499 1.3501534 1.4118435 1.4165831 1.4644483 1.4773960 1.4988991 1.5074238 1.5379205 1.5637756 1.5696928 1.5885672 1.7019538 1.7164142 1.8503511 1.8573545 1.8818175 1.8912976 1.9179872 1.9240053 1.9473578 1.9562551 1.9870135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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 = 0.3 K= 0.45833 0.45455 0.15556 3274 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5141106 -6.5141037 -6.5141011 -6.5119992 -6.5119972 -6.5116712 -6.5116678 -6.5045598 -6.5045541 -6.5045368 -6.5045324 -5.7619120 -5.7619120 -3.3039734 -3.3039730 -3.2772189 -3.2772175 -3.2565000 -3.2564994 -1.5146865 -1.5146200 -1.5091373 -1.5090884 -1.5083769 -1.5083134 -1.5059080 -1.5058862 -1.5030781 -1.5030555 -1.5025498 -1.5025108 -1.5022116 -1.5021746 -1.5019948 -1.5019752 -1.4988415 -1.4988238 -1.4969891 -1.4969334 -0.1964427 -0.1892218 -0.1297133 -0.1234851 0.3245175 0.3359843 0.3828247 0.3960784 0.4655856 0.4690555 0.4807522 0.4843667 0.5096255 0.5098782 0.5258273 0.5262689 0.5537783 0.5550277 0.6889582 0.6907396 0.7450059 0.7578892 0.7667659 0.7786046 0.8471994 0.8518445 1.0923387 1.1126270 1.2500634 1.2606276 1.2805513 1.2960944 1.3132649 1.3426139 1.4115116 1.4207440 1.4576854 1.4679545 1.5139295 1.5297238 1.5396189 1.5490980 1.5688650 1.5801727 1.7054058 1.7197359 1.8461889 1.8657164 1.8828518 1.9128429 1.9196188 1.9324558 1.9608962 1.9834309 1.9982598 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.17778 3275 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141208 -6.5141196 -6.5141132 -6.5141061 -6.5119967 -6.5119929 -6.5116717 -6.5116664 -6.5045585 -6.5045504 -6.5045361 -6.5045317 -5.7619079 -5.7619077 -3.3040467 -3.3040464 -3.2772118 -3.2772111 -3.2564939 -3.2564933 -1.5143070 -1.5142548 -1.5092882 -1.5092549 -1.5078616 -1.5078289 -1.5060380 -1.5060194 -1.5031026 -1.5030674 -1.5025388 -1.5025073 -1.5022776 -1.5022639 -1.5020055 -1.5019749 -1.4988207 -1.4987930 -1.4969754 -1.4969056 -0.1893971 -0.1823405 -0.1218677 -0.1158122 0.3291022 0.3408899 0.3792736 0.3920540 0.4651991 0.4695765 0.4803695 0.4841477 0.5103982 0.5114261 0.5197400 0.5206272 0.5527161 0.5542694 0.6883209 0.6895753 0.7268109 0.7361887 0.7481017 0.7567184 0.8493278 0.8542274 1.0893467 1.1079994 1.2403803 1.2533424 1.2665920 1.2831478 1.2910686 1.3292690 1.3941390 1.4045959 1.4766605 1.4892748 1.4970847 1.5134391 1.5581512 1.5724496 1.5907798 1.5930174 1.7101092 1.7236652 1.8221346 1.8462611 1.8879777 1.8999508 1.9388111 1.9486348 1.9762784 1.9976054 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) : 0.1 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.20000 3276 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141338 -6.5141283 -6.5141201 -6.5141144 -6.5119944 -6.5119912 -6.5116707 -6.5116641 -6.5045552 -6.5045461 -6.5045359 -6.5045289 -5.7619033 -5.7619032 -3.3041251 -3.3041248 -3.2772043 -3.2772035 -3.2564872 -3.2564862 -1.5139110 -1.5138578 -1.5094948 -1.5094550 -1.5073539 -1.5073389 -1.5061414 -1.5061272 -1.5031395 -1.5030900 -1.5026233 -1.5026155 -1.5023446 -1.5023246 -1.5018894 -1.5018643 -1.4987787 -1.4987345 -1.4969698 -1.4968942 -0.1814885 -0.1746206 -0.1130260 -0.1071702 0.3335132 0.3458939 0.3742860 0.3869875 0.4648065 0.4694213 0.4800654 0.4840548 0.5081214 0.5119357 0.5135841 0.5162940 0.5486409 0.5501162 0.6855012 0.6859384 0.7145766 0.7197842 0.7360396 0.7401441 0.8521250 0.8572287 1.0832038 1.0999939 1.2228852 1.2316311 1.2528961 1.2691366 1.2819070 1.3201929 1.3690539 1.3775067 1.4642617 1.4762296 1.5300701 1.5332853 1.5686907 1.5814150 1.6303753 1.6313281 1.7166912 1.7281232 1.7971984 1.8221490 1.8727594 1.8818470 1.9536581 1.9577760 1.9973467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.22222 3277 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141409 -6.5141363 -6.5141276 -6.5141261 -6.5119896 -6.5119864 -6.5116686 -6.5116628 -6.5045521 -6.5045435 -6.5045322 -6.5045281 -5.7618986 -5.7618986 -3.3042071 -3.3042067 -3.2771962 -3.2771956 -3.2564795 -3.2564794 -1.5134690 -1.5134149 -1.5096888 -1.5096240 -1.5069524 -1.5069297 -1.5061666 -1.5061379 -1.5032089 -1.5031758 -1.5027886 -1.5027723 -1.5023757 -1.5023454 -1.5016804 -1.5016459 -1.4987229 -1.4986931 -1.4969270 -1.4968767 -0.1727554 -0.1661021 -0.1032137 -0.0975866 0.3370442 0.3505232 0.3677238 0.3810363 0.4639983 0.4683465 0.4786909 0.4836882 0.4992528 0.5027545 0.5159426 0.5178179 0.5420237 0.5430836 0.6786255 0.6799930 0.7071199 0.7122107 0.7295507 0.7316791 0.8553441 0.8606463 1.0732603 1.0882463 1.2036927 1.2056777 1.2342852 1.2489460 1.2869652 1.3149357 1.3446113 1.3502312 1.4405256 1.4527615 1.5604114 1.5710320 1.5911726 1.5951044 1.6656696 1.6709916 1.7274567 1.7336722 1.7780514 1.7986647 1.8472713 1.8641618 1.9583059 1.9654438 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)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.24444 3278 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141487 -6.5141482 -6.5141412 -6.5141405 -6.5119888 -6.5119866 -6.5116682 -6.5116654 -6.5045522 -6.5045439 -6.5045323 -6.5045281 -5.7618938 -5.7618938 -3.3042914 -3.3042911 -3.2771882 -3.2771879 -3.2564732 -3.2564724 -1.5130970 -1.5130675 -1.5099002 -1.5098715 -1.5068057 -1.5067909 -1.5059445 -1.5059235 -1.5033442 -1.5032837 -1.5029932 -1.5029591 -1.5024468 -1.5023930 -1.5014665 -1.5014515 -1.4986918 -1.4986666 -1.4969297 -1.4968989 -0.1632492 -0.1568391 -0.0924662 -0.0870988 0.3383617 0.3532119 0.3603332 0.3747445 0.4620909 0.4659267 0.4736054 0.4800516 0.4919341 0.4954592 0.5171044 0.5195336 0.5352806 0.5357862 0.6708170 0.6722624 0.7038287 0.7112643 0.7264903 0.7320237 0.8587872 0.8643001 1.0595675 1.0730587 1.1773221 1.1846883 1.2168784 1.2310030 1.2884424 1.3047979 1.3222739 1.3349642 1.4182887 1.4317305 1.5743481 1.5906168 1.6297850 1.6309618 1.6831805 1.6963682 1.7367822 1.7481483 1.7788662 1.7860839 1.8219482 1.8430218 1.9616121 1.9736097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.26667 3279 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141598 -6.5141500 -6.5141489 -6.5119876 -6.5119855 -6.5116710 -6.5116681 -6.5045511 -6.5045453 -6.5045326 -6.5045267 -5.7618890 -5.7618890 -3.3043763 -3.3043760 -3.2771807 -3.2771803 -3.2564663 -3.2564655 -1.5127762 -1.5127309 -1.5101010 -1.5100778 -1.5069099 -1.5068896 -1.5054559 -1.5054423 -1.5034808 -1.5034188 -1.5032000 -1.5031523 -1.5024248 -1.5023746 -1.5012265 -1.5012058 -1.4986640 -1.4986393 -1.4969737 -1.4969226 -0.1530363 -0.1469001 -0.0808292 -0.0757566 0.3354386 0.3465912 0.3583373 0.3689947 0.4576472 0.4596646 0.4663705 0.4711081 0.4904473 0.4934297 0.5131292 0.5159955 0.5338009 0.5342608 0.6643394 0.6655010 0.7039529 0.7128141 0.7285947 0.7365388 0.8622064 0.8679617 1.0430837 1.0554727 1.1499652 1.1622799 1.2030525 1.2149456 1.2740118 1.2831553 1.3186945 1.3312899 1.3990483 1.4162659 1.5849535 1.6020603 1.6545971 1.6719786 1.6937297 1.6981305 1.7438213 1.7495228 1.7987938 1.8075289 1.8128397 1.8244231 1.9663010 1.9815148 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)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.28889 3280 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141708 -6.5141679 -6.5141532 -6.5141511 -6.5119881 -6.5119861 -6.5116713 -6.5116669 -6.5045495 -6.5045438 -6.5045378 -6.5045251 -5.7618843 -5.7618843 -3.3044599 -3.3044596 -3.2771733 -3.2771727 -3.2564598 -3.2564595 -1.5124595 -1.5123836 -1.5102892 -1.5102473 -1.5070202 -1.5069798 -1.5048841 -1.5048658 -1.5036174 -1.5035275 -1.5033835 -1.5033235 -1.5024066 -1.5023615 -1.5009875 -1.5009469 -1.4986193 -1.4985977 -1.4970090 -1.4969729 -0.1422041 -0.1363765 -0.0683643 -0.0636273 0.3270272 0.3342065 0.3566110 0.3634170 0.4477223 0.4515391 0.4617942 0.4635164 0.4909907 0.4940441 0.5054737 0.5083770 0.5376178 0.5385523 0.6598921 0.6608352 0.7061118 0.7154576 0.7346033 0.7438471 0.8652436 0.8712735 1.0253533 1.0369608 1.1234308 1.1382664 1.1904377 1.1997970 1.2528964 1.2563390 1.3268697 1.3295585 1.3840234 1.4084614 1.5947745 1.6126737 1.6423853 1.6771951 1.7076952 1.7238611 1.7468448 1.7558015 1.7912359 1.8012899 1.8560066 1.8594037 1.9718234 1.9893775 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)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.31111 3281 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141787 -6.5141568 -6.5141563 -6.5119868 -6.5119826 -6.5116715 -6.5116664 -6.5045484 -6.5045425 -6.5045349 -6.5045217 -5.7618799 -5.7618798 -3.3045403 -3.3045400 -3.2771658 -3.2771649 -3.2564530 -3.2564526 -1.5121347 -1.5120739 -1.5104517 -1.5104167 -1.5071788 -1.5071548 -1.5044502 -1.5044332 -1.5036486 -1.5035571 -1.5034797 -1.5034190 -1.5023454 -1.5022893 -1.5007078 -1.5006656 -1.4985876 -1.4985740 -1.4970019 -1.4969702 -0.1308691 -0.1253899 -0.0551584 -0.0508055 0.3141195 0.3196468 0.3499906 0.3553294 0.4391451 0.4450341 0.4571993 0.4583134 0.4914917 0.4945130 0.4990143 0.5016731 0.5434542 0.5447781 0.6573522 0.6581758 0.7095538 0.7188434 0.7431634 0.7531626 0.8673054 0.8736876 1.0080865 1.0191387 1.0982514 1.1142381 1.1746364 1.1858236 1.2291045 1.2326317 1.3254161 1.3393512 1.3743563 1.4083345 1.6000597 1.6205715 1.6265760 1.6572397 1.7073743 1.7351604 1.7493540 1.7661495 1.8104196 1.8135361 1.9041947 1.9080074 1.9775693 1.9970591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.33333 3282 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141912 -6.5141898 -6.5141670 -6.5141647 -6.5119840 -6.5119797 -6.5116709 -6.5116665 -6.5045477 -6.5045424 -6.5045309 -6.5045188 -5.7618756 -5.7618755 -3.3046173 -3.3046168 -3.2771584 -3.2771577 -3.2564467 -3.2564462 -1.5118985 -1.5118480 -1.5105905 -1.5105311 -1.5073476 -1.5073278 -1.5043871 -1.5043516 -1.5037416 -1.5037161 -1.5032355 -1.5032183 -1.5022603 -1.5022113 -1.5004375 -1.5003969 -1.4985647 -1.4985361 -1.4969958 -1.4969648 -0.1191881 -0.1141034 -0.0413332 -0.0374223 0.2984850 0.3036008 0.3376910 0.3426721 0.4353610 0.4424931 0.4523646 0.4540077 0.4896811 0.4912729 0.4979418 0.4987771 0.5501188 0.5517404 0.6562883 0.6570659 0.7139375 0.7229208 0.7532189 0.7638870 0.8675153 0.8744258 0.9929668 1.0036453 1.0748523 1.0912727 1.1553366 1.1713577 1.2039227 1.2125007 1.3233743 1.3513851 1.3708458 1.4139338 1.5859051 1.6186967 1.6263798 1.6463254 1.6901768 1.7245602 1.7524892 1.7694259 1.8500574 1.8537499 1.9480971 1.9556255 1.9862791 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)) : 0.020 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.45455 0.35556 3283 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141991 -6.5141735 -6.5141734 -6.5119819 -6.5119816 -6.5116708 -6.5116652 -6.5045476 -6.5045425 -6.5045279 -6.5045171 -5.7618716 -5.7618716 -3.3046878 -3.3046877 -3.2771518 -3.2771512 -3.2564408 -3.2564405 -1.5117393 -1.5116684 -1.5106507 -1.5106486 -1.5074797 -1.5074698 -1.5044507 -1.5044269 -1.5038910 -1.5038774 -1.5028573 -1.5028542 -1.5021673 -1.5021435 -1.5001737 -1.5001467 -1.4985261 -1.4985142 -1.4970211 -1.4969647 -0.1073687 -0.1027322 -0.0270622 -0.0236637 0.2815608 0.2867620 0.3210837 0.3260667 0.4354555 0.4436518 0.4478100 0.4505989 0.4859318 0.4874466 0.4985218 0.4994197 0.5571137 0.5589609 0.6562766 0.6570537 0.7191590 0.7276850 0.7639170 0.7754698 0.8648205 0.8726458 0.9815202 0.9919978 1.0537024 1.0701580 1.1346485 1.1546913 1.1803596 1.1929063 1.3242495 1.3619515 1.3746867 1.4230895 1.5627663 1.5987157 1.6325850 1.6528808 1.6713828 1.7058925 1.7575104 1.7738980 1.8940906 1.8975720 1.9622550 1.9854379 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)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 555.985 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.37778 3284 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142025 -6.5142018 -6.5141773 -6.5141765 -6.5119822 -6.5119807 -6.5116704 -6.5116647 -6.5045484 -6.5045424 -6.5045250 -6.5045160 -5.7618681 -5.7618680 -3.3047503 -3.3047501 -3.2771461 -3.2771453 -3.2564356 -3.2564353 -1.5116330 -1.5115674 -1.5106580 -1.5106264 -1.5076090 -1.5075999 -1.5045585 -1.5045347 -1.5040457 -1.5040221 -1.5025005 -1.5024890 -1.5019976 -1.5019822 -1.4998874 -1.4998570 -1.4985037 -1.4984936 -1.4970435 -1.4969821 -0.0956887 -0.0915630 -0.0126003 -0.0097968 0.2644858 0.2699245 0.3022719 0.3074093 0.4367092 0.4433619 0.4474893 0.4492756 0.4826567 0.4842507 0.4994555 0.5003603 0.5640759 0.5660906 0.6569335 0.6577444 0.7252353 0.7331215 0.7744669 0.7873330 0.8584952 0.8679673 0.9746453 0.9850656 1.0353450 1.0515787 1.1140967 1.1363997 1.1584540 1.1734746 1.3287223 1.3701190 1.3856319 1.4341984 1.5393436 1.5745658 1.6301571 1.6566072 1.6640996 1.6915824 1.7623581 1.7779636 1.9347456 1.9396349 1.9578186 1.9753409 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1118.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.40000 3285 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142137 -6.5142099 -6.5141833 -6.5141825 -6.5119814 -6.5119797 -6.5116699 -6.5116689 -6.5045496 -6.5045424 -6.5045222 -6.5045167 -5.7618650 -5.7618650 -3.3048053 -3.3048050 -3.2771411 -3.2771406 -3.2564311 -3.2564309 -1.5116394 -1.5115835 -1.5106307 -1.5106077 -1.5077600 -1.5077197 -1.5046855 -1.5046587 -1.5041692 -1.5041475 -1.5023378 -1.5023178 -1.5017578 -1.5017548 -1.4996939 -1.4996639 -1.4984890 -1.4984746 -1.4970421 -1.4969911 -0.0845200 -0.0809767 0.0016705 0.0037863 0.2482636 0.2539211 0.2830869 0.2884070 0.4365765 0.4399605 0.4509700 0.4522261 0.4800833 0.4817487 0.5002677 0.5010384 0.5706590 0.5727918 0.6579072 0.6587792 0.7322155 0.7391672 0.7839477 0.7988418 0.8488081 0.8610553 0.9720015 0.9824177 1.0205066 1.0362290 1.0948800 1.1181744 1.1379350 1.1543238 1.3365291 1.3790819 1.3991267 1.4458905 1.5176627 1.5505017 1.6137888 1.6455000 1.6722224 1.6927056 1.7660258 1.7806523 1.9457614 1.9580776 1.9759469 1.9771616 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)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.42222 3286 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142219 -6.5141906 -6.5141869 -6.5119833 -6.5119787 -6.5116741 -6.5116715 -6.5045503 -6.5045450 -6.5045230 -6.5045173 -5.7618625 -5.7618624 -3.3048508 -3.3048506 -3.2771372 -3.2771366 -3.2564276 -3.2564275 -1.5116963 -1.5116568 -1.5105997 -1.5105767 -1.5079048 -1.5078454 -1.5048727 -1.5048092 -1.5043020 -1.5042699 -1.5023012 -1.5022449 -1.5015125 -1.5014972 -1.4995314 -1.4995086 -1.4984748 -1.4984706 -1.4970948 -1.4970331 -0.0743379 -0.0714562 0.0151754 0.0165181 0.2338461 0.2395869 0.2650416 0.2704175 0.4352913 0.4371852 0.4549846 0.4569586 0.4780751 0.4798266 0.5007942 0.5013834 0.5765217 0.5787207 0.6589575 0.6599104 0.7401199 0.7456645 0.7911784 0.8091174 0.8371707 0.8535812 0.9720679 0.9822176 1.0102119 1.0247348 1.0782512 1.1018454 1.1187497 1.1358854 1.3470807 1.3899135 1.4122780 1.4559553 1.5003407 1.5273182 1.5947969 1.6267365 1.6842917 1.7024911 1.7677383 1.7813804 1.9393777 1.9472325 1.9924545 1.9996204 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.44444 3287 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142313 -6.5142309 -6.5141928 -6.5141924 -6.5119828 -6.5119813 -6.5116756 -6.5116749 -6.5045503 -6.5045460 -6.5045239 -6.5045166 -5.7618605 -5.7618605 -3.3048855 -3.3048853 -3.2771340 -3.2771337 -3.2564249 -3.2564246 -1.5117288 -1.5117189 -1.5105581 -1.5105292 -1.5079944 -1.5079852 -1.5049258 -1.5049178 -1.5043722 -1.5043622 -1.5022526 -1.5022208 -1.5012943 -1.5012886 -1.4993913 -1.4993844 -1.4984869 -1.4984779 -1.4971163 -1.4970693 -0.0657239 -0.0635829 0.0270491 0.0276158 0.2221573 0.2277381 0.2495884 0.2546940 0.4339572 0.4350914 0.4592657 0.4612198 0.4765337 0.4783788 0.5010306 0.5014423 0.5813287 0.5835381 0.6599020 0.6609390 0.7488357 0.7522744 0.7948067 0.8154690 0.8271717 0.8475346 0.9729575 0.9821209 1.0053702 1.0172444 1.0658353 1.0891564 1.1012795 1.1188185 1.3598367 1.4019421 1.4219050 1.4603900 1.4929914 1.5055422 1.5780419 1.6070748 1.6970448 1.7131604 1.7672808 1.7799528 1.9333313 1.9405231 1.9868143 1.9992152 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.46667 3288 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142390 -6.5142359 -6.5141975 -6.5141950 -6.5119826 -6.5119817 -6.5116768 -6.5116758 -6.5045514 -6.5045478 -6.5045218 -6.5045175 -5.7618592 -5.7618592 -3.3049094 -3.3049091 -3.2771319 -3.2771315 -3.2564230 -3.2564227 -1.5117843 -1.5117681 -1.5105040 -1.5104852 -1.5080788 -1.5080360 -1.5050349 -1.5049960 -1.5044615 -1.5044073 -1.5022592 -1.5022248 -1.5011398 -1.5011385 -1.4993013 -1.4992825 -1.4985060 -1.4984745 -1.4971082 -1.4970664 -0.0593211 -0.0579896 0.0358640 0.0363059 0.2140096 0.2191326 0.2382785 0.2425961 0.4330044 0.4336782 0.4628808 0.4643766 0.4754196 0.4773215 0.5010790 0.5013212 0.5847587 0.5869386 0.6605994 0.6617083 0.7577767 0.7583431 0.7941001 0.8099284 0.8280495 0.8440983 0.9734853 0.9814532 1.0047066 1.0128573 1.0595672 1.0808752 1.0872644 1.1040336 1.3741634 1.4109893 1.4248872 1.4626460 1.4860522 1.4953765 1.5668068 1.5888283 1.7090174 1.7214339 1.7655269 1.7767035 1.9282161 1.9390258 1.9797636 1.9893242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1140.624 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45455 0.48889 3289 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142377 -6.5142368 -6.5141971 -6.5141954 -6.5119845 -6.5119769 -6.5116743 -6.5116729 -6.5045496 -6.5045468 -6.5045222 -6.5045134 -5.7618585 -5.7618584 -3.3049210 -3.3049204 -3.2771305 -3.2771302 -3.2564217 -3.2564214 -1.5117981 -1.5117749 -1.5104773 -1.5104314 -1.5080740 -1.5080466 -1.5050251 -1.5050134 -1.5044643 -1.5044199 -1.5022340 -1.5021817 -1.5010653 -1.5010458 -1.4992383 -1.4992345 -1.4984475 -1.4984438 -1.4971061 -1.4970466 -0.0557279 -0.0552303 0.0404681 0.0413171 0.2099066 0.2144998 0.2324612 0.2357182 0.4325475 0.4329451 0.4652435 0.4658329 0.4748325 0.4766912 0.5010763 0.5011787 0.5865526 0.5886975 0.6609715 0.6621214 0.7621079 0.7652333 0.7905964 0.8037106 0.8309691 0.8428467 0.9736040 0.9810536 1.0052306 1.0104881 1.0598274 1.0725284 1.0835368 1.0933335 1.3891177 1.4043382 1.4317575 1.4663039 1.4725893 1.4976503 1.5651465 1.5738743 1.7184803 1.7241775 1.7646955 1.7731644 1.9255881 1.9396025 1.9757542 1.9826287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4704.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.50000 0.00000 3290 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140887 -6.5140887 -6.5140741 -6.5140741 -6.5120043 -6.5120043 -6.5116682 -6.5116682 -6.5045677 -6.5045677 -6.5045340 -6.5045340 -5.7619271 -5.7619271 -3.3037064 -3.3037064 -3.2772431 -3.2772431 -3.2565220 -3.2565220 -1.5161433 -1.5161433 -1.5103910 -1.5103910 -1.5084937 -1.5084937 -1.5053489 -1.5053489 -1.5032012 -1.5032012 -1.5030063 -1.5030063 -1.5015847 -1.5015847 -1.5015389 -1.5015389 -1.4989416 -1.4989416 -1.4969765 -1.4969765 -0.2149650 -0.2149650 -0.1538206 -0.1538206 0.3166861 0.3166861 0.3931753 0.3931753 0.4648658 0.4648658 0.4915494 0.4915494 0.5161984 0.5161984 0.5235674 0.5235674 0.5388964 0.5388964 0.6856289 0.6856289 0.8324702 0.8324702 0.9027929 0.9027929 0.9359554 0.9359554 1.0945760 1.0945760 1.1595803 1.1595803 1.2378521 1.2378521 1.3249690 1.3249690 1.4802569 1.4802569 1.5100452 1.5100452 1.6059975 1.6059975 1.6314014 1.6314014 1.6518105 1.6518105 1.6712134 1.6712134 1.7213155 1.7213155 1.7477331 1.7477331 1.8657807 1.8657807 1.8919060 1.8919060 1.9514652 1.9514652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.02222 3291 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140823 -6.5140823 -6.5140726 -6.5140726 -6.5120014 -6.5120014 -6.5116660 -6.5116660 -6.5045644 -6.5045644 -6.5045322 -6.5045322 -5.7619266 -5.7619266 -3.3037113 -3.3037113 -3.2772415 -3.2772415 -3.2565210 -3.2565210 -1.5160945 -1.5160945 -1.5102565 -1.5102565 -1.5084401 -1.5084401 -1.5053161 -1.5053161 -1.5031639 -1.5031639 -1.5029777 -1.5029777 -1.5015773 -1.5015773 -1.5014976 -1.5014976 -1.4989045 -1.4989045 -1.4969595 -1.4969595 -0.2144889 -0.2144889 -0.1532931 -0.1532931 0.3170855 0.3170855 0.3931611 0.3931611 0.4649555 0.4649555 0.4909960 0.4909960 0.5146875 0.5146875 0.5259003 0.5259003 0.5389339 0.5389339 0.6857108 0.6857108 0.8324250 0.8324250 0.8974302 0.8974302 0.9288902 0.9288902 1.0958052 1.0958052 1.1680563 1.1680563 1.2385741 1.2385741 1.3291621 1.3291621 1.4777408 1.4777408 1.5031890 1.5031890 1.5893378 1.5893378 1.6300947 1.6300947 1.6566048 1.6566048 1.6809329 1.6809329 1.7164016 1.7164016 1.7572396 1.7572396 1.8702301 1.8702301 1.8951329 1.8951329 1.9547694 1.9547694 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= 0.45833 0.50000 0.04444 3292 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140824 -6.5140824 -6.5140742 -6.5140742 -6.5120007 -6.5120007 -6.5116651 -6.5116651 -6.5045625 -6.5045625 -6.5045312 -6.5045312 -5.7619256 -5.7619256 -3.3037285 -3.3037285 -3.2772398 -3.2772398 -3.2565191 -3.2565191 -1.5159919 -1.5159919 -1.5101294 -1.5101294 -1.5084781 -1.5084781 -1.5053504 -1.5053504 -1.5031380 -1.5031380 -1.5029474 -1.5029474 -1.5015985 -1.5015985 -1.5014912 -1.5014912 -1.4988878 -1.4988878 -1.4969523 -1.4969523 -0.2130619 -0.2130619 -0.1517114 -0.1517114 0.3182748 0.3182748 0.3930875 0.3930875 0.4651857 0.4651857 0.4894932 0.4894932 0.5124343 0.5124343 0.5302037 0.5302037 0.5392045 0.5392045 0.6859455 0.6859455 0.8320852 0.8320852 0.8826281 0.8826281 0.9105833 0.9105833 1.0988182 1.0988182 1.1905203 1.1905203 1.2405925 1.2405925 1.3407874 1.3407874 1.4688728 1.4688728 1.4871017 1.4871017 1.5629325 1.5629325 1.6213337 1.6213337 1.6498365 1.6498365 1.7057609 1.7057609 1.7140848 1.7140848 1.7795012 1.7795012 1.8820018 1.8820018 1.9036620 1.9036620 1.9630202 1.9630202 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)) : 0.010 11829.830 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= 0.45833 0.50000 0.06667 3293 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140803 -6.5140803 -6.5140720 -6.5140720 -6.5119999 -6.5119999 -6.5116647 -6.5116647 -6.5045599 -6.5045599 -6.5045319 -6.5045319 -5.7619240 -5.7619240 -3.3037565 -3.3037565 -3.2772373 -3.2772373 -3.2565163 -3.2565163 -1.5157636 -1.5157636 -1.5098683 -1.5098683 -1.5085422 -1.5085422 -1.5053965 -1.5053965 -1.5031061 -1.5031061 -1.5028842 -1.5028842 -1.5016294 -1.5016294 -1.5015257 -1.5015257 -1.4988738 -1.4988738 -1.4969512 -1.4969512 -0.2106876 -0.2106876 -0.1490779 -0.1490779 0.3202354 0.3202354 0.3928644 0.3928644 0.4655131 0.4655131 0.4874709 0.4874709 0.5107258 0.5107258 0.5336182 0.5336182 0.5407558 0.5407558 0.6863231 0.6863231 0.8303625 0.8303625 0.8618329 0.8618329 0.8865193 0.8865193 1.1023440 1.1023440 1.2210779 1.2210779 1.2438534 1.2438534 1.3563172 1.3563172 1.4527415 1.4527415 1.4696045 1.4696045 1.5394193 1.5394193 1.6039593 1.6039593 1.6388130 1.6388130 1.6976834 1.6976834 1.7510284 1.7510284 1.8098899 1.8098899 1.8933518 1.8933518 1.9198954 1.9198954 1.9700807 1.9700807 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)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.08889 3294 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140875 -6.5140875 -6.5140763 -6.5140763 -6.5119991 -6.5119991 -6.5116644 -6.5116644 -6.5045586 -6.5045586 -6.5045320 -6.5045320 -5.7619218 -5.7619218 -3.3037965 -3.3037965 -3.2772336 -3.2772336 -3.2565130 -3.2565130 -1.5155575 -1.5155575 -1.5095877 -1.5095877 -1.5086390 -1.5086390 -1.5054657 -1.5054657 -1.5030834 -1.5030834 -1.5028114 -1.5028114 -1.5017381 -1.5017381 -1.5016304 -1.5016304 -1.4988519 -1.4988519 -1.4969501 -1.4969501 -0.2073725 -0.2073725 -0.1453966 -0.1453966 0.3229315 0.3229315 0.3923439 0.3923439 0.4658672 0.4658672 0.4854444 0.4854444 0.5096129 0.5096129 0.5341999 0.5341999 0.5447066 0.5447066 0.6868098 0.6868098 0.8218415 0.8218415 0.8413406 0.8413406 0.8625678 0.8625678 1.1054000 1.1054000 1.2449392 1.2449392 1.2575660 1.2575660 1.3659812 1.3659812 1.4353907 1.4353907 1.4576759 1.4576759 1.5191582 1.5191582 1.5853842 1.5853842 1.6214252 1.6214252 1.6934049 1.6934049 1.7899930 1.7899930 1.8451480 1.8451480 1.8989042 1.8989042 1.9434386 1.9434386 1.9684416 1.9684416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.11111 3295 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140934 -6.5140934 -6.5140866 -6.5140866 -6.5119986 -6.5119986 -6.5116663 -6.5116663 -6.5045570 -6.5045570 -6.5045346 -6.5045346 -5.7619190 -5.7619190 -3.3038469 -3.3038469 -3.2772291 -3.2772291 -3.2565094 -3.2565094 -1.5152940 -1.5152940 -1.5092432 -1.5092432 -1.5087630 -1.5087630 -1.5055884 -1.5055884 -1.5030646 -1.5030646 -1.5027234 -1.5027234 -1.5019027 -1.5019027 -1.5017749 -1.5017749 -1.4988573 -1.4988573 -1.4969497 -1.4969497 -0.2031258 -0.2031258 -0.1406734 -0.1406734 0.3263101 0.3263101 0.3913305 0.3913305 0.4661830 0.4661830 0.4838195 0.4838195 0.5090361 0.5090361 0.5328828 0.5328828 0.5493328 0.5493328 0.6873525 0.6873525 0.8002200 0.8002200 0.8213724 0.8213724 0.8496623 0.8496623 1.1074232 1.1074232 1.2498381 1.2498381 1.2872112 1.2872112 1.3581316 1.3581316 1.4192482 1.4192482 1.4663332 1.4663332 1.4997912 1.4997912 1.5697251 1.5697251 1.6010164 1.6010164 1.6929834 1.6929834 1.8282137 1.8282137 1.8804111 1.8804111 1.9024803 1.9024803 1.9503533 1.9503533 1.9755975 1.9755975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.13333 3296 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5141013 -6.5140946 -6.5140946 -6.5119990 -6.5119990 -6.5116686 -6.5116686 -6.5045557 -6.5045557 -6.5045376 -6.5045376 -5.7619157 -5.7619157 -3.3039063 -3.3039063 -3.2772244 -3.2772244 -3.2565051 -3.2565051 -1.5149938 -1.5149938 -1.5089207 -1.5089207 -1.5088201 -1.5088201 -1.5057444 -1.5057444 -1.5030724 -1.5030724 -1.5026321 -1.5026321 -1.5020573 -1.5020573 -1.5019035 -1.5019035 -1.4988771 -1.4988771 -1.4969544 -1.4969544 -0.1979607 -0.1979607 -0.1349166 -0.1349166 0.3302923 0.3302923 0.3895960 0.3895960 0.4664326 0.4664326 0.4827813 0.4827813 0.5089979 0.5089979 0.5302185 0.5302185 0.5531132 0.5531132 0.6878421 0.6878421 0.7748644 0.7748644 0.7963865 0.7963865 0.8476545 0.8476545 1.1080016 1.1080016 1.2536306 1.2536306 1.3015848 1.3015848 1.3403198 1.3403198 1.4128318 1.4128318 1.4701325 1.4701325 1.5025153 1.5025153 1.5535229 1.5535229 1.5861533 1.5861533 1.6948037 1.6948037 1.8596647 1.8596647 1.8921461 1.8921461 1.9219541 1.9219541 1.9439576 1.9439576 1.9926824 1.9926824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 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 0.50000 0.15556 3297 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5141084 -6.5141007 -6.5141007 -6.5119978 -6.5119978 -6.5116660 -6.5116660 -6.5045525 -6.5045525 -6.5045344 -6.5045344 -5.7619119 -5.7619119 -3.3039728 -3.3039728 -3.2772179 -3.2772179 -3.2564989 -3.2564989 -1.5146124 -1.5146124 -1.5091007 -1.5091007 -1.5083098 -1.5083098 -1.5058782 -1.5058782 -1.5030425 -1.5030425 -1.5025199 -1.5025199 -1.5021694 -1.5021694 -1.5019640 -1.5019640 -1.4987880 -1.4987880 -1.4969489 -1.4969489 -0.1918941 -0.1918941 -0.1281375 -0.1281375 0.3347608 0.3347608 0.3869089 0.3869089 0.4666330 0.4666330 0.4823075 0.4823075 0.5095608 0.5095608 0.5260270 0.5260270 0.5550317 0.5550317 0.6880689 0.6880689 0.7510940 0.7510940 0.7721039 0.7721039 0.8487509 0.8487509 1.1066577 1.1066577 1.2558324 1.2558324 1.2911397 1.2911397 1.3219604 1.3219604 1.4159042 1.4159042 1.4623962 1.4623962 1.5205647 1.5205647 1.5479985 1.5479985 1.5819504 1.5819504 1.6981266 1.6981266 1.8605804 1.8605804 1.8994332 1.8994332 1.9291755 1.9291755 1.9684617 1.9684617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.17778 3298 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141194 -6.5141097 -6.5141097 -6.5119958 -6.5119958 -6.5116656 -6.5116656 -6.5045484 -6.5045484 -6.5045343 -6.5045343 -5.7619078 -5.7619078 -3.3040465 -3.3040465 -3.2772111 -3.2772111 -3.2564928 -3.2564928 -1.5142524 -1.5142524 -1.5092838 -1.5092838 -1.5078233 -1.5078233 -1.5060217 -1.5060217 -1.5030583 -1.5030583 -1.5024956 -1.5024956 -1.5022735 -1.5022735 -1.5019667 -1.5019667 -1.4987625 -1.4987625 -1.4969276 -1.4969276 -0.1849498 -0.1849498 -0.1203508 -0.1203508 0.3395236 0.3395236 0.3830529 0.3830529 0.4667568 0.4667568 0.4822110 0.4822110 0.5107068 0.5107068 0.5200375 0.5200375 0.5541657 0.5541657 0.6874538 0.6874538 0.7309829 0.7309829 0.7516431 0.7516431 0.8509972 0.8509972 1.1027378 1.1027378 1.2525560 1.2525560 1.2701744 1.2701744 1.3060857 1.3060857 1.3983677 1.3983677 1.4826867 1.4826867 1.5045215 1.5045215 1.5814932 1.5814932 1.5873152 1.5873152 1.7027868 1.7027868 1.8393075 1.8393075 1.8933139 1.8933139 1.9437982 1.9437982 1.9883254 1.9883254 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 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)) : 0.130 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= 0.45833 0.50000 0.20000 3299 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141278 -6.5141180 -6.5141180 -6.5119924 -6.5119924 -6.5116683 -6.5116683 -6.5045517 -6.5045517 -6.5045347 -6.5045347 -5.7619033 -5.7619033 -3.3041251 -3.3041251 -3.2772042 -3.2772042 -3.2564870 -3.2564870 -1.5138807 -1.5138807 -1.5094460 -1.5094460 -1.5073793 -1.5073793 -1.5061148 -1.5061148 -1.5031254 -1.5031254 -1.5026377 -1.5026377 -1.5023557 -1.5023557 -1.5018871 -1.5018871 -1.4987377 -1.4987377 -1.4969432 -1.4969432 -0.1771576 -0.1771576 -0.1115762 -0.1115762 0.3442595 0.3442595 0.3778834 0.3778834 0.4666654 0.4666654 0.4821708 0.4821708 0.5100806 0.5100806 0.5144505 0.5144505 0.5499754 0.5499754 0.6848124 0.6848124 0.7161773 0.7161773 0.7372237 0.7372237 0.8538909 0.8538909 1.0955090 1.0955090 1.2362034 1.2362034 1.2514055 1.2514055 1.2989921 1.2989921 1.3715385 1.3715385 1.4690455 1.4690455 1.5326220 1.5326220 1.5904255 1.5904255 1.6261812 1.6261812 1.7095657 1.7095657 1.8139040 1.8139040 1.8751649 1.8751649 1.9540831 1.9540831 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.22222 3300 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141406 -6.5141406 -6.5141279 -6.5141279 -6.5119919 -6.5119919 -6.5116685 -6.5116685 -6.5045493 -6.5045493 -6.5045354 -6.5045354 -5.7618987 -5.7618987 -3.3042073 -3.3042073 -3.2771965 -3.2771965 -3.2564803 -3.2564803 -1.5134716 -1.5134716 -1.5096904 -1.5096904 -1.5069569 -1.5069569 -1.5061703 -1.5061703 -1.5032103 -1.5032103 -1.5028085 -1.5028085 -1.5024111 -1.5024111 -1.5016926 -1.5016926 -1.4987123 -1.4987123 -1.4969488 -1.4969488 -0.1685575 -0.1685575 -0.1018405 -0.1018405 0.3482991 0.3482991 0.3714821 0.3714821 0.4660862 0.4660862 0.4812959 0.4812959 0.5014201 0.5014201 0.5160749 0.5160749 0.5429253 0.5429253 0.6788680 0.6788680 0.7081989 0.7081989 0.7298173 0.7298173 0.8572248 0.8572248 1.0844819 1.0844819 1.2106573 1.2106573 1.2360540 1.2360540 1.2991472 1.2991472 1.3443090 1.3443090 1.4449121 1.4449121 1.5723933 1.5723933 1.6033178 1.6033178 1.6621077 1.6621077 1.7214689 1.7214689 1.7904438 1.7904438 1.8523876 1.8523876 1.9604950 1.9604950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.24444 3301 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141483 -6.5141483 -6.5141408 -6.5141408 -6.5119875 -6.5119875 -6.5116680 -6.5116680 -6.5045470 -6.5045470 -6.5045336 -6.5045336 -5.7618938 -5.7618938 -3.3042913 -3.3042913 -3.2771883 -3.2771883 -3.2564731 -3.2564731 -1.5130935 -1.5130935 -1.5098708 -1.5098708 -1.5068055 -1.5068055 -1.5059463 -1.5059463 -1.5033104 -1.5033104 -1.5029921 -1.5029921 -1.5024260 -1.5024260 -1.5014589 -1.5014589 -1.4986764 -1.4986764 -1.4969285 -1.4969285 -0.1592019 -0.1592019 -0.0911780 -0.0911780 0.3497615 0.3497615 0.3649113 0.3649113 0.4647495 0.4647495 0.4764002 0.4764002 0.4943491 0.4943491 0.5176305 0.5176305 0.5355118 0.5355118 0.6712045 0.6712045 0.7059758 0.7059758 0.7286147 0.7286147 0.8608149 0.8608149 1.0698261 1.0698261 1.1832129 1.1832129 1.2223507 1.2223507 1.2967068 1.2967068 1.3236353 1.3236353 1.4228592 1.4228592 1.5966476 1.5966476 1.6339542 1.6339542 1.6820808 1.6820808 1.7375954 1.7375954 1.7815966 1.7815966 1.8283035 1.8283035 1.9667840 1.9667840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 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)) : 0.130 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= 0.45833 0.50000 0.26667 3302 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141598 -6.5141501 -6.5141501 -6.5119887 -6.5119887 -6.5116680 -6.5116680 -6.5045453 -6.5045453 -6.5045337 -6.5045337 -5.7618891 -5.7618891 -3.3043763 -3.3043763 -3.2771805 -3.2771805 -3.2564664 -3.2564664 -1.5127365 -1.5127365 -1.5100993 -1.5100993 -1.5069029 -1.5069029 -1.5054550 -1.5054550 -1.5034487 -1.5034487 -1.5031908 -1.5031908 -1.5024290 -1.5024290 -1.5012233 -1.5012233 -1.4986521 -1.4986521 -1.4969555 -1.4969555 -0.1491592 -0.1491592 -0.0796366 -0.0796366 0.3444502 0.3444502 0.3611996 0.3611996 0.4621922 0.4621922 0.4659540 0.4659540 0.4927642 0.4927642 0.5140562 0.5140562 0.5335553 0.5335553 0.6646002 0.6646002 0.7068628 0.7068628 0.7320446 0.7320446 0.8644323 0.8644323 1.0524943 1.0524943 1.1558156 1.1558156 1.2097103 1.2097103 1.2782953 1.2782953 1.3211162 1.3211162 1.4049065 1.4049065 1.6097337 1.6097337 1.6663434 1.6663434 1.6909071 1.6909071 1.7380157 1.7380157 1.8039000 1.8039000 1.8123918 1.8123918 1.9735629 1.9735629 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)) : 0.050 7097.898 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= 0.45833 0.50000 0.28889 3303 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141706 -6.5141706 -6.5141526 -6.5141526 -6.5119861 -6.5119861 -6.5116667 -6.5116667 -6.5045432 -6.5045432 -6.5045314 -6.5045314 -5.7618843 -5.7618843 -3.3044599 -3.3044599 -3.2771726 -3.2771726 -3.2564594 -3.2564594 -1.5123944 -1.5123944 -1.5102549 -1.5102549 -1.5070087 -1.5070087 -1.5048839 -1.5048839 -1.5035619 -1.5035619 -1.5033567 -1.5033567 -1.5023672 -1.5023672 -1.5009449 -1.5009449 -1.4986003 -1.4986003 -1.4969556 -1.4969556 -0.1385189 -0.1385189 -0.0672782 -0.0672782 0.3329078 0.3329078 0.3582195 0.3582195 0.4535588 0.4535588 0.4599476 0.4599476 0.4936480 0.4936480 0.5061568 0.5061568 0.5375727 0.5375727 0.6600601 0.6600601 0.7093641 0.7093641 0.7387862 0.7387862 0.8677301 0.8677301 1.0339364 1.0339364 1.1292839 1.1292839 1.1965390 1.1965390 1.2540353 1.2540353 1.3258028 1.3258028 1.3928912 1.3928912 1.6209837 1.6209837 1.6603867 1.6603867 1.7136103 1.7136103 1.7410380 1.7410380 1.7924971 1.7924971 1.8567821 1.8567821 1.9807776 1.9807776 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)) : 0.130 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= 0.45833 0.50000 0.31111 3304 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141794 -6.5141794 -6.5141573 -6.5141573 -6.5119874 -6.5119874 -6.5116692 -6.5116692 -6.5045433 -6.5045433 -6.5045326 -6.5045326 -5.7618798 -5.7618798 -3.3045403 -3.3045403 -3.2771655 -3.2771655 -3.2564530 -3.2564530 -1.5121072 -1.5121072 -1.5104508 -1.5104508 -1.5071755 -1.5071755 -1.5044528 -1.5044528 -1.5036033 -1.5036033 -1.5034685 -1.5034685 -1.5023349 -1.5023349 -1.5007101 -1.5007101 -1.4985813 -1.4985813 -1.4969977 -1.4969977 -0.1274011 -0.1274011 -0.0541926 -0.0541926 0.3183066 0.3183066 0.3512444 0.3512444 0.4454234 0.4454234 0.4560657 0.4560657 0.4950151 0.4950151 0.4986096 0.4986096 0.5437792 0.5437792 0.6574796 0.6574796 0.7128560 0.7128560 0.7478336 0.7478336 0.8701445 0.8701445 1.0157664 1.0157664 1.1041377 1.1041377 1.1812778 1.1812778 1.2302362 1.2302362 1.3308297 1.3308297 1.3882000 1.3882000 1.6272725 1.6272725 1.6445625 1.6445625 1.7163363 1.7163363 1.7454423 1.7454423 1.8112751 1.8112751 1.9061210 1.9061210 1.9880298 1.9880298 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)) : 0.050 7097.898 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= 0.45833 0.50000 0.33333 3305 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141917 -6.5141917 -6.5141674 -6.5141674 -6.5119842 -6.5119842 -6.5116694 -6.5116694 -6.5045438 -6.5045438 -6.5045284 -6.5045284 -5.7618756 -5.7618756 -3.3046173 -3.3046173 -3.2771581 -3.2771581 -3.2564466 -3.2564466 -1.5118875 -1.5118875 -1.5105825 -1.5105825 -1.5073595 -1.5073595 -1.5043846 -1.5043846 -1.5037351 -1.5037351 -1.5032337 -1.5032337 -1.5022531 -1.5022531 -1.5004382 -1.5004382 -1.4985590 -1.4985590 -1.4969891 -1.4969891 -0.1159658 -0.1159658 -0.0405026 -0.0405026 0.3019726 0.3019726 0.3388817 0.3388817 0.4419862 0.4419862 0.4520222 0.4520222 0.4918752 0.4918752 0.4971593 0.4971593 0.5508718 0.5508718 0.6564014 0.6564014 0.7171462 0.7171462 0.7583929 0.7583929 0.8708416 0.8708416 0.9996378 0.9996378 1.0808006 1.0808006 1.1634670 1.1634670 1.2077471 1.2077471 1.3355697 1.3355697 1.3906604 1.3906604 1.6101940 1.6101940 1.6483983 1.6483983 1.7027201 1.7027201 1.7478961 1.7478961 1.8520442 1.8520442 1.9550651 1.9550651 1.9952874 1.9952874 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)) : 0.130 3639.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.35556 3306 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141996 -6.5141737 -6.5141737 -6.5119819 -6.5119819 -6.5116708 -6.5116708 -6.5045438 -6.5045438 -6.5045268 -6.5045268 -5.7618716 -5.7618716 -3.3046878 -3.3046878 -3.2771519 -3.2771519 -3.2564408 -3.2564408 -1.5117366 -1.5117366 -1.5106570 -1.5106570 -1.5074828 -1.5074828 -1.5044489 -1.5044489 -1.5038894 -1.5038894 -1.5028633 -1.5028633 -1.5021565 -1.5021565 -1.5001776 -1.5001776 -1.4985191 -1.4985191 -1.4970226 -1.4970226 -0.1044248 -0.1044248 -0.0263846 -0.0263846 0.2847970 0.2847970 0.3223214 0.3223214 0.4420745 0.4420745 0.4486283 0.4486283 0.4872469 0.4872469 0.4985667 0.4985667 0.5583204 0.5583204 0.6563871 0.6563871 0.7222183 0.7222183 0.7697647 0.7697647 0.8687900 0.8687900 0.9871332 0.9871332 1.0597376 1.0597376 1.1439105 1.1439105 1.1862872 1.1862872 1.3411437 1.3411437 1.3983713 1.3983713 1.5859654 1.5859654 1.6544393 1.6544393 1.6876798 1.6876798 1.7529820 1.7529820 1.8962041 1.8962041 1.9868406 1.9868406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.37778 3307 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142022 -6.5142022 -6.5141767 -6.5141767 -6.5119808 -6.5119808 -6.5116704 -6.5116704 -6.5045435 -6.5045435 -6.5045239 -6.5045239 -5.7618680 -5.7618680 -3.3047501 -3.3047501 -3.2771460 -3.2771460 -3.2564355 -3.2564355 -1.5116255 -1.5116255 -1.5106501 -1.5106501 -1.5076102 -1.5076102 -1.5045527 -1.5045527 -1.5040326 -1.5040326 -1.5024979 -1.5024979 -1.5019888 -1.5019888 -1.4998891 -1.4998891 -1.4984979 -1.4984979 -1.4970186 -1.4970186 -0.0930605 -0.0930605 -0.0120957 -0.0120957 0.2676280 0.2676280 0.3036229 0.3036229 0.4416297 0.4416297 0.4486333 0.4486333 0.4837653 0.4837653 0.4997642 0.4997642 0.5657386 0.5657386 0.6570484 0.6570484 0.7281297 0.7281297 0.7812339 0.7812339 0.8632840 0.8632840 0.9792909 0.9792909 1.0414713 1.0414713 1.1240079 1.1240079 1.1655118 1.1655118 1.3486068 1.3486068 1.4092302 1.4092302 1.5615436 1.5615436 1.6455305 1.6455305 1.6871692 1.6871692 1.7590604 1.7590604 1.9380284 1.9380284 1.9838498 1.9838498 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.40000 3308 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142098 -6.5142098 -6.5141834 -6.5141834 -6.5119815 -6.5119815 -6.5116700 -6.5116700 -6.5045442 -6.5045442 -6.5045234 -6.5045234 -5.7618650 -5.7618650 -3.3048051 -3.3048051 -3.2771411 -3.2771411 -3.2564312 -3.2564312 -1.5116175 -1.5116175 -1.5106319 -1.5106319 -1.5077236 -1.5077236 -1.5046630 -1.5046630 -1.5041703 -1.5041703 -1.5023357 -1.5023357 -1.5017513 -1.5017513 -1.4996689 -1.4996689 -1.4984777 -1.4984777 -1.4970647 -1.4970647 -0.0822482 -0.0822482 0.0019810 0.0019810 0.2513126 0.2513126 0.2845809 0.2845809 0.4391809 0.4391809 0.4523278 0.4523278 0.4811838 0.4811838 0.5006179 0.5006179 0.5727579 0.5727579 0.6580318 0.6580318 0.7349374 0.7349374 0.7919431 0.7919431 0.8546852 0.8546852 0.9758877 0.9758877 1.0266344 1.0266344 1.1051628 1.1051628 1.1454108 1.1454108 1.3582135 1.3582135 1.4216683 1.4216683 1.5380464 1.5380464 1.6264037 1.6264037 1.6971268 1.6971268 1.7652176 1.7652176 1.9645395 1.9645395 1.9781400 1.9781400 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)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.42222 3309 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5141871 -6.5141871 -6.5119777 -6.5119777 -6.5116712 -6.5116712 -6.5045441 -6.5045441 -6.5045201 -6.5045201 -5.7618625 -5.7618625 -3.3048503 -3.3048503 -3.2771366 -3.2771366 -3.2564273 -3.2564273 -1.5116408 -1.5116408 -1.5105679 -1.5105679 -1.5078514 -1.5078514 -1.5047887 -1.5047887 -1.5042613 -1.5042613 -1.5022186 -1.5022186 -1.5014922 -1.5014922 -1.4995063 -1.4995063 -1.4984559 -1.4984559 -1.4970471 -1.4970471 -0.0724641 -0.0724641 0.0152752 0.0152752 0.2367023 0.2367023 0.2666507 0.2666507 0.4367936 0.4367936 0.4567775 0.4567775 0.4793041 0.4793041 0.5011193 0.5011193 0.5790067 0.5790067 0.6590991 0.6590991 0.7426549 0.7426549 0.8005477 0.8005477 0.8447870 0.8447870 0.9753626 0.9753626 1.0159292 1.0159292 1.0887770 1.0887770 1.1262926 1.1262926 1.3697673 1.3697673 1.4343282 1.4343282 1.5163643 1.5163643 1.6059726 1.6059726 1.7087533 1.7087533 1.7709517 1.7709517 1.9511861 1.9511861 1.9851286 1.9851286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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 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= 0.45833 0.50000 0.44444 3310 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141933 -6.5141933 -6.5119817 -6.5119817 -6.5116761 -6.5116761 -6.5045479 -6.5045479 -6.5045217 -6.5045217 -5.7618605 -5.7618605 -3.3048857 -3.3048857 -3.2771338 -3.2771338 -3.2564249 -3.2564249 -1.5117388 -1.5117388 -1.5105347 -1.5105347 -1.5079944 -1.5079944 -1.5049862 -1.5049862 -1.5043761 -1.5043761 -1.5022709 -1.5022709 -1.5012884 -1.5012884 -1.4993876 -1.4993876 -1.4984975 -1.4984975 -1.4970652 -1.4970652 -0.0642859 -0.0642859 0.0269527 0.0269527 0.2246499 0.2246499 0.2511900 0.2511900 0.4349339 0.4349339 0.4608377 0.4608377 0.4779891 0.4779891 0.5013052 0.5013052 0.5841146 0.5841146 0.6600532 0.6600532 0.7511427 0.7511427 0.8045059 0.8045059 0.8368831 0.8368831 0.9757116 0.9757116 1.0096552 1.0096552 1.0764804 1.0764804 1.1086496 1.1086496 1.3827904 1.3827904 1.4448720 1.4448720 1.4983137 1.4983137 1.5867880 1.5867880 1.7195163 1.7195163 1.7757516 1.7757516 1.9367516 1.9367516 1.9781659 1.9781659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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= 0.45833 0.50000 0.46667 3311 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142355 -6.5142355 -6.5141947 -6.5141947 -6.5119824 -6.5119824 -6.5116757 -6.5116757 -6.5045475 -6.5045475 -6.5045215 -6.5045215 -5.7618592 -5.7618592 -3.3049088 -3.3049088 -3.2771318 -3.2771318 -3.2564228 -3.2564228 -1.5117771 -1.5117771 -1.5104889 -1.5104889 -1.5080395 -1.5080395 -1.5050059 -1.5050059 -1.5044133 -1.5044133 -1.5022415 -1.5022415 -1.5011316 -1.5011316 -1.4992866 -1.4992866 -1.4984761 -1.4984761 -1.4970980 -1.4970980 -0.0583393 -0.0583393 0.0358856 0.0358856 0.2159905 0.2159905 0.2396285 0.2396285 0.4336911 0.4336911 0.4639007 0.4639007 0.4771720 0.4771720 0.5012914 0.5012914 0.5877473 0.5877473 0.6607670 0.6607670 0.7598682 0.7598682 0.8014844 0.8014844 0.8341996 0.8341996 0.9758554 0.9758554 1.0068606 1.0068606 1.0700456 1.0700456 1.0933433 1.0933433 1.3963501 1.3963501 1.4480521 1.4480521 1.4885138 1.4885138 1.5707724 1.5707724 1.7279791 1.7279791 1.7792268 1.7792268 1.9257607 1.9257607 1.9721318 1.9721318 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 90 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 1153.476 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45833 0.50000 0.48889 3312 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142379 -6.5142379 -6.5141985 -6.5141985 -6.5119846 -6.5119846 -6.5116742 -6.5116742 -6.5045469 -6.5045469 -6.5045239 -6.5045239 -5.7618585 -5.7618585 -3.3049212 -3.3049212 -3.2771307 -3.2771307 -3.2564222 -3.2564222 -1.5118094 -1.5118094 -1.5104652 -1.5104652 -1.5080817 -1.5080817 -1.5050316 -1.5050316 -1.5044875 -1.5044875 -1.5022273 -1.5022273 -1.5010756 -1.5010756 -1.4992436 -1.4992436 -1.4984484 -1.4984484 -1.4971483 -1.4971483 -0.0551933 -0.0551933 0.0408073 0.0408073 0.2114389 0.2114389 0.2333720 0.2333720 0.4330695 0.4330695 0.4655434 0.4655434 0.4767816 0.4767816 0.5012286 0.5012286 0.5896355 0.5896355 0.6611434 0.6611434 0.7668047 0.7668047 0.7957513 0.7957513 0.8345230 0.8345230 0.9758526 0.9758526 1.0057958 1.0057958 1.0698688 1.0698688 1.0821919 1.0821919 1.4075130 1.4075130 1.4426172 1.4426172 1.4881498 1.4881498 1.5608690 1.5608690 1.7326703 1.7326703 1.7809891 1.7809891 1.9197745 1.9197745 1.9688450 1.9688450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.50000 0.00000 0.00000 3313 MATRIX SIZE 710 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -6.5140828 -6.5140828 -6.5140669 -6.5140669 -6.5119823 -6.5119823 -6.5116825 -6.5116825 -6.5045824 -6.5045824 -6.5045122 -6.5045122 -5.7619271 -5.7619271 -3.3037060 -3.3037060 -3.2772452 -3.2772452 -3.2565233 -3.2565233 -1.5162343 -1.5162343 -1.5101985 -1.5101985 -1.5082869 -1.5082869 -1.5053874 -1.5053874 -1.5037338 -1.5037338 -1.5021897 -1.5021897 -1.5019473 -1.5019473 -1.5010805 -1.5010805 -1.4993196 -1.4993196 -1.4966184 -1.4966184 -0.2471891 -0.2471891 -0.0835048 -0.0835048 0.1817612 0.1817612 0.4229309 0.4229309 0.5006582 0.5006582 0.5010570 0.5010570 0.5061014 0.5061014 0.5237816 0.5237816 0.5604513 0.5604513 0.7888631 0.7888631 0.8568449 0.8568449 0.8652305 0.8652305 0.9966159 0.9966159 1.0200915 1.0200915 1.0970790 1.0970790 1.1710741 1.1710741 1.3356436 1.3356436 1.4044766 1.4044766 1.4490843 1.4490843 1.6067280 1.6067280 1.6560923 1.6560923 1.6628596 1.6628596 1.6775188 1.6775188 1.8703292 1.8703292 1.8850568 1.8850568 1.9174190 1.9174190 1.9578179 1.9578179 1.9582118 1.9582118 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)) : 0.050 7402.925 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= 0.50000 0.00000 0.02222 3314 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140697 -6.5140697 -6.5119906 -6.5119906 -6.5116833 -6.5116833 -6.5045870 -6.5045870 -6.5045155 -6.5045155 -5.7619269 -5.7619269 -3.3037129 -3.3037129 -3.2772450 -3.2772450 -3.2565235 -3.2565235 -1.5162132 -1.5162132 -1.5101824 -1.5101824 -1.5084014 -1.5084014 -1.5054203 -1.5054203 -1.5037369 -1.5037369 -1.5022576 -1.5022576 -1.5020344 -1.5020344 -1.5011922 -1.5011922 -1.4993266 -1.4993266 -1.4966934 -1.4966934 -0.2466850 -0.2466850 -0.0830436 -0.0830436 0.1822825 0.1822825 0.4228554 0.4228554 0.4991651 0.4991651 0.5020440 0.5020440 0.5059336 0.5059336 0.5242845 0.5242845 0.5606045 0.5606045 0.7886793 0.7886793 0.8557620 0.8557620 0.8609506 0.8609506 0.9909271 0.9909271 1.0210805 1.0210805 1.0976278 1.0976278 1.1780731 1.1780731 1.3307878 1.3307878 1.3972427 1.3972427 1.4674629 1.4674629 1.6051202 1.6051202 1.6308548 1.6308548 1.6666558 1.6666558 1.6987112 1.6987112 1.8491326 1.8491326 1.8893808 1.8893808 1.9108856 1.9108856 1.9495770 1.9495770 1.9853964 1.9853964 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.04444 3315 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140889 -6.5140889 -6.5140657 -6.5140657 -6.5119904 -6.5119904 -6.5116823 -6.5116823 -6.5045869 -6.5045869 -6.5045139 -6.5045139 -5.7619258 -5.7619258 -3.3037293 -3.3037293 -3.2772432 -3.2772432 -3.2565220 -3.2565220 -1.5160593 -1.5160593 -1.5100241 -1.5100241 -1.5084304 -1.5084304 -1.5054422 -1.5054422 -1.5036890 -1.5036890 -1.5022423 -1.5022423 -1.5019793 -1.5019793 -1.5012331 -1.5012331 -1.4993160 -1.4993160 -1.4966976 -1.4966976 -0.2451734 -0.2451734 -0.0816586 -0.0816586 0.1838454 0.1838454 0.4226246 0.4226246 0.4972479 0.4972479 0.5023666 0.5023666 0.5056918 0.5056918 0.5256588 0.5256588 0.5610305 0.5610305 0.7877645 0.7877645 0.8448618 0.8448618 0.8577471 0.8577471 0.9752886 0.9752886 1.0236044 1.0236044 1.0992458 1.0992458 1.1974443 1.1974443 1.3124151 1.3124151 1.3997311 1.3997311 1.5007022 1.5007022 1.5899013 1.5899013 1.6126114 1.6126114 1.6681805 1.6681805 1.7248712 1.7248712 1.8163530 1.8163530 1.8758763 1.8758763 1.9025651 1.9025651 1.9571736 1.9571736 1.9919594 1.9919594 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)) : 0.140 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= 0.50000 0.00000 0.06667 3316 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140902 -6.5140902 -6.5140832 -6.5140832 -6.5119926 -6.5119926 -6.5116817 -6.5116817 -6.5045871 -6.5045871 -6.5045138 -6.5045138 -5.7619243 -5.7619243 -3.3037595 -3.3037595 -3.2772404 -3.2772404 -3.2565197 -3.2565197 -1.5159312 -1.5159312 -1.5099261 -1.5099261 -1.5085944 -1.5085944 -1.5054820 -1.5054820 -1.5036345 -1.5036345 -1.5022298 -1.5022298 -1.5020710 -1.5020710 -1.5013156 -1.5013156 -1.4992991 -1.4992991 -1.4967125 -1.4967125 -0.2426575 -0.2426575 -0.0793555 -0.0793555 0.1864430 0.1864430 0.4221957 0.4221957 0.4952829 0.4952829 0.5015534 0.5015534 0.5056143 0.5056143 0.5275612 0.5275612 0.5615984 0.5615984 0.7844049 0.7844049 0.8279588 0.8279588 0.8568265 0.8568265 0.9526975 0.9526975 1.0269000 1.0269000 1.1018614 1.1018614 1.2251784 1.2251784 1.2854764 1.2854764 1.4159781 1.4159781 1.5307700 1.5307700 1.5663737 1.5663737 1.6096033 1.6096033 1.6704755 1.6704755 1.7417796 1.7417796 1.7821731 1.7821731 1.8553151 1.8553151 1.8961052 1.8961052 1.9556101 1.9556101 1.9803772 1.9803772 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)) : 0.050 7402.925 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= 0.50000 0.00000 0.08889 3317 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140952 -6.5140879 -6.5140879 -6.5119923 -6.5119923 -6.5116815 -6.5116815 -6.5045867 -6.5045867 -6.5045127 -6.5045127 -5.7619221 -5.7619221 -3.3037993 -3.3037993 -3.2772367 -3.2772367 -3.2565163 -3.2565163 -1.5157135 -1.5157135 -1.5096613 -1.5096613 -1.5086824 -1.5086824 -1.5055711 -1.5055711 -1.5035698 -1.5035698 -1.5022022 -1.5022022 -1.5021596 -1.5021596 -1.5014079 -1.5014079 -1.4992784 -1.4992784 -1.4967171 -1.4967171 -0.2391422 -0.2391422 -0.0761424 -0.0761424 0.1900647 0.1900647 0.4215160 0.4215160 0.4934337 0.4934337 0.4998244 0.4998244 0.5054610 0.5054610 0.5296253 0.5296253 0.5621251 0.5621251 0.7743591 0.7743591 0.8150203 0.8150203 0.8554818 0.8554818 0.9261481 0.9261481 1.0305904 1.0305904 1.1054345 1.1054345 1.2436049 1.2436049 1.2718042 1.2718042 1.4343393 1.4343393 1.5239616 1.5239616 1.5826174 1.5826174 1.6092158 1.6092158 1.6741860 1.6741860 1.7398967 1.7398967 1.7537785 1.7537785 1.8380284 1.8380284 1.8841058 1.8841058 1.9471684 1.9471684 1.9797423 1.9797423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 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= 0.50000 0.00000 0.11111 3318 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140952 -6.5140932 -6.5140932 -6.5119925 -6.5119925 -6.5116791 -6.5116791 -6.5045849 -6.5045849 -6.5045147 -6.5045147 -5.7619191 -5.7619191 -3.3038480 -3.3038480 -3.2772309 -3.2772309 -3.2565118 -3.2565118 -1.5153807 -1.5153807 -1.5093522 -1.5093522 -1.5087680 -1.5087680 -1.5055907 -1.5055907 -1.5034813 -1.5034813 -1.5022770 -1.5022770 -1.5021368 -1.5021368 -1.5015629 -1.5015629 -1.4992430 -1.4992430 -1.4967706 -1.4967706 -0.2346352 -0.2346352 -0.0720319 -0.0720319 0.1946951 0.1946951 0.4205174 0.4205174 0.4917988 0.4917988 0.4973718 0.4973718 0.5048483 0.5048483 0.5314762 0.5314762 0.5623718 0.5623718 0.7563431 0.7563431 0.8100100 0.8100100 0.8527010 0.8527010 0.8985651 0.8985651 1.0345870 1.0345870 1.1099130 1.1099130 1.2195761 1.2195761 1.3051341 1.3051341 1.4367338 1.4367338 1.5182489 1.5182489 1.5971229 1.5971229 1.6244119 1.6244119 1.6803385 1.6803385 1.7134486 1.7134486 1.7411513 1.7411513 1.8221019 1.8221019 1.8651583 1.8651583 1.9422037 1.9422037 1.9913239 1.9913239 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.13333 3319 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5141021 -6.5141000 -6.5141000 -6.5119917 -6.5119917 -6.5116789 -6.5116789 -6.5045843 -6.5045843 -6.5045133 -6.5045133 -5.7619158 -5.7619158 -3.3039069 -3.3039069 -3.2772254 -3.2772254 -3.2565069 -3.2565069 -1.5150696 -1.5150696 -1.5091717 -1.5091717 -1.5086685 -1.5086685 -1.5057237 -1.5057237 -1.5033944 -1.5033944 -1.5023965 -1.5023965 -1.5020871 -1.5020871 -1.5016885 -1.5016885 -1.4992130 -1.4992130 -1.4967822 -1.4967822 -0.2291469 -0.2291469 -0.0670414 -0.0670414 0.2003109 0.2003109 0.4191334 0.4191334 0.4903220 0.4903220 0.4940547 0.4940547 0.5035188 0.5035188 0.5327225 0.5327225 0.5621599 0.5621599 0.7360174 0.7360174 0.8088172 0.8088172 0.8453278 0.8453278 0.8749673 0.8749673 1.0388836 1.0388836 1.1152476 1.1152476 1.1919864 1.1919864 1.3458733 1.3458733 1.4158377 1.4158377 1.5323419 1.5323419 1.5931047 1.5931047 1.6491752 1.6491752 1.6808998 1.6808998 1.6988146 1.6988146 1.7293964 1.7293964 1.8054531 1.8054531 1.8425720 1.8425720 1.9415968 1.9415968 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12031.471 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.15556 3320 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141083 -6.5141083 -6.5141026 -6.5141026 -6.5119904 -6.5119904 -6.5116775 -6.5116775 -6.5045832 -6.5045832 -6.5045113 -6.5045113 -5.7619120 -5.7619120 -3.3039728 -3.3039728 -3.2772192 -3.2772192 -3.2565011 -3.2565011 -1.5146770 -1.5146770 -1.5092432 -1.5092432 -1.5082572 -1.5082572 -1.5058273 -1.5058273 -1.5032960 -1.5032960 -1.5025056 -1.5025056 -1.5020110 -1.5020110 -1.5017997 -1.5017997 -1.4991768 -1.4991768 -1.4967930 -1.4967930 -0.2226911 -0.2226911 -0.0611951 -0.0611951 0.2068840 0.2068840 0.4172916 0.4172916 0.4885137 0.4885137 0.4895796 0.4895796 0.5014699 0.5014699 0.5329596 0.5329596 0.5615445 0.5615445 0.7178110 0.7178110 0.8056021 0.8056021 0.8300195 0.8300195 0.8627451 0.8627451 1.0434297 1.0434297 1.1212488 1.1212488 1.1666625 1.1666625 1.3780412 1.3780412 1.3953672 1.3953672 1.5442859 1.5442859 1.5856790 1.5856790 1.6642208 1.6642208 1.6655385 1.6655385 1.7090537 1.7090537 1.7239202 1.7239202 1.7925413 1.7925413 1.8233122 1.8233122 1.9437100 1.9437100 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)) : 0.130 3701.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.17778 3321 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141173 -6.5141173 -6.5141102 -6.5141102 -6.5119889 -6.5119889 -6.5116772 -6.5116772 -6.5045823 -6.5045823 -6.5045089 -6.5045089 -5.7619079 -5.7619079 -3.3040462 -3.3040462 -3.2772124 -3.2772124 -3.2564949 -3.2564949 -1.5143057 -1.5143057 -1.5093978 -1.5093978 -1.5077432 -1.5077432 -1.5059869 -1.5059869 -1.5032328 -1.5032328 -1.5026227 -1.5026227 -1.5020435 -1.5020435 -1.5018192 -1.5018192 -1.4991358 -1.4991358 -1.4968032 -1.4968032 -0.2152866 -0.2152866 -0.0545265 -0.0545265 0.2143736 0.2143736 0.4149047 0.4149047 0.4816098 0.4816098 0.4869759 0.4869759 0.4993006 0.4993006 0.5319209 0.5319209 0.5608961 0.5608961 0.7038595 0.7038595 0.7891027 0.7891027 0.8220631 0.8220631 0.8575765 0.8575765 1.0480478 1.0480478 1.1268936 1.1268936 1.1457562 1.1457562 1.3504571 1.3504571 1.4301080 1.4301080 1.5397332 1.5397332 1.5765364 1.5765364 1.6601000 1.6601000 1.6725847 1.6725847 1.7084281 1.7084281 1.7255497 1.7255497 1.7826731 1.7826731 1.8265451 1.8265451 1.9476830 1.9476830 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)) : 0.050 7097.898 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= 0.50000 0.00000 0.20000 3322 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141267 -6.5141267 -6.5141161 -6.5141161 -6.5119866 -6.5119866 -6.5116729 -6.5116729 -6.5045778 -6.5045778 -6.5045038 -6.5045038 -5.7619034 -5.7619034 -3.3041243 -3.3041243 -3.2772041 -3.2772041 -3.2564870 -3.2564870 -1.5139164 -1.5139164 -1.5096062 -1.5096062 -1.5071526 -1.5071526 -1.5060974 -1.5060974 -1.5031720 -1.5031720 -1.5026782 -1.5026782 -1.5021199 -1.5021199 -1.5016894 -1.5016894 -1.4990858 -1.4990858 -1.4968106 -1.4968106 -0.2069574 -0.2069574 -0.0470802 -0.0470802 0.2227269 0.2227269 0.4118412 0.4118412 0.4701076 0.4701076 0.4839295 0.4839295 0.4979399 0.4979399 0.5297311 0.5297311 0.5605972 0.5605972 0.6948825 0.6948825 0.7643908 0.7643908 0.8215953 0.8215953 0.8544865 0.8544865 1.0523408 1.0523408 1.1224118 1.1224118 1.1399464 1.1399464 1.3179507 1.3179507 1.4594480 1.4594480 1.5227609 1.5227609 1.5712025 1.5712025 1.6554566 1.6554566 1.6713333 1.6713333 1.7071578 1.7071578 1.7275152 1.7275152 1.7785020 1.7785020 1.8564696 1.8564696 1.9535557 1.9535557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.22222 3323 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141402 -6.5141402 -6.5141251 -6.5141251 -6.5119865 -6.5119865 -6.5116728 -6.5116728 -6.5045774 -6.5045774 -6.5045014 -6.5045014 -5.7618987 -5.7618987 -3.3042065 -3.3042065 -3.2771965 -3.2771965 -3.2564802 -3.2564802 -1.5135253 -1.5135253 -1.5098470 -1.5098470 -1.5066463 -1.5066463 -1.5062286 -1.5062286 -1.5032416 -1.5032416 -1.5027222 -1.5027222 -1.5022796 -1.5022796 -1.5015534 -1.5015534 -1.4990403 -1.4990403 -1.4968271 -1.4968271 -0.1977355 -0.1977355 -0.0389168 -0.0389168 0.2318664 0.2318664 0.4078151 0.4078151 0.4545754 0.4545754 0.4796827 0.4796827 0.4976172 0.4976172 0.5267462 0.5267462 0.5606284 0.5606284 0.6905126 0.6905126 0.7399163 0.7399163 0.8209061 0.8209061 0.8531895 0.8531895 1.0555540 1.0555540 1.1111570 1.1111570 1.1468054 1.1468054 1.2860841 1.2860841 1.4655522 1.4655522 1.5001699 1.5001699 1.5850531 1.5850531 1.6386338 1.6386338 1.6636221 1.6636221 1.7083335 1.7083335 1.7242777 1.7242777 1.8001927 1.8001927 1.8943384 1.8943384 1.9625768 1.9625768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.24444 3324 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141501 -6.5141501 -6.5141228 -6.5141228 -6.5119848 -6.5119848 -6.5116720 -6.5116720 -6.5045763 -6.5045763 -6.5044978 -6.5044978 -5.7618940 -5.7618940 -3.3042895 -3.3042895 -3.2771886 -3.2771886 -3.2564730 -3.2564730 -1.5131047 -1.5131047 -1.5100343 -1.5100343 -1.5064934 -1.5064934 -1.5058225 -1.5058225 -1.5033541 -1.5033541 -1.5027562 -1.5027562 -1.5023269 -1.5023269 -1.5013573 -1.5013573 -1.4989901 -1.4989901 -1.4968421 -1.4968421 -0.1876621 -0.1876621 -0.0301174 -0.0301174 0.2416790 0.2416790 0.4021403 0.4021403 0.4366468 0.4366468 0.4742883 0.4742883 0.4979971 0.4979971 0.5231666 0.5231666 0.5606862 0.5606862 0.6897762 0.6897762 0.7180216 0.7180216 0.8175873 0.8175873 0.8544913 0.8544913 1.0568431 1.0568431 1.1050723 1.1050723 1.1549272 1.1549272 1.2560296 1.2560296 1.4509166 1.4509166 1.4751259 1.4751259 1.6075437 1.6075437 1.6199976 1.6199976 1.6530965 1.6530965 1.7119536 1.7119536 1.7227644 1.7227644 1.8383320 1.8383320 1.9285269 1.9285269 1.9797941 1.9797941 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)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.26667 3325 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141532 -6.5141532 -6.5141420 -6.5141420 -6.5119848 -6.5119848 -6.5116684 -6.5116684 -6.5045795 -6.5045795 -6.5044905 -6.5044905 -5.7618892 -5.7618892 -3.3043750 -3.3043750 -3.2771801 -3.2771801 -3.2564654 -3.2564654 -1.5126774 -1.5126774 -1.5102983 -1.5102983 -1.5066579 -1.5066579 -1.5052184 -1.5052184 -1.5035017 -1.5035017 -1.5029828 -1.5029828 -1.5023766 -1.5023766 -1.5011198 -1.5011198 -1.4989573 -1.4989573 -1.4967830 -1.4967830 -0.1767911 -0.1767911 -0.0207957 -0.0207957 0.2519765 0.2519765 0.3930668 0.3930668 0.4193692 0.4193692 0.4677781 0.4677781 0.4987119 0.4987119 0.5189985 0.5189985 0.5604120 0.5604120 0.6915005 0.6915005 0.6997554 0.6997554 0.8116088 0.8116088 0.8582859 0.8582859 1.0563094 1.0563094 1.1047369 1.1047369 1.1620640 1.1620640 1.2295481 1.2295481 1.4281596 1.4281596 1.4491305 1.4491305 1.5828473 1.5828473 1.6207189 1.6207189 1.6649943 1.6649943 1.7172572 1.7172572 1.7314526 1.7314526 1.8817017 1.8817017 1.9495989 1.9495989 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)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.28889 3326 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141755 -6.5141755 -6.5141485 -6.5141485 -6.5119836 -6.5119836 -6.5116692 -6.5116692 -6.5045811 -6.5045811 -6.5044869 -6.5044869 -5.7618844 -5.7618844 -3.3044589 -3.3044589 -3.2771723 -3.2771723 -3.2564586 -3.2564586 -1.5123759 -1.5123759 -1.5105043 -1.5105043 -1.5068534 -1.5068534 -1.5046244 -1.5046244 -1.5036821 -1.5036821 -1.5031921 -1.5031921 -1.5023166 -1.5023166 -1.5009196 -1.5009196 -1.4988829 -1.4988829 -1.4968127 -1.4968127 -0.1651974 -0.1651974 -0.0111026 -0.0111026 0.2624147 0.2624147 0.3786276 0.3786276 0.4059225 0.4059225 0.4602973 0.4602973 0.4994782 0.4994782 0.5143014 0.5143014 0.5595771 0.5595771 0.6853572 0.6853572 0.6948586 0.6948586 0.8043039 0.8043039 0.8636783 0.8636783 1.0553164 1.0553164 1.1079967 1.1079967 1.1640273 1.1640273 1.2116165 1.2116165 1.4031206 1.4031206 1.4229829 1.4229829 1.5536665 1.5536665 1.5996498 1.5996498 1.6901048 1.6901048 1.7238279 1.7238279 1.7560904 1.7560904 1.9249461 1.9249461 1.9633181 1.9633181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.31111 3327 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141868 -6.5141868 -6.5141565 -6.5141565 -6.5119823 -6.5119823 -6.5116694 -6.5116694 -6.5045812 -6.5045812 -6.5044838 -6.5044838 -5.7618799 -5.7618799 -3.3045399 -3.3045399 -3.2771648 -3.2771648 -3.2564518 -3.2564518 -1.5120496 -1.5120496 -1.5107068 -1.5107068 -1.5070354 -1.5070354 -1.5041519 -1.5041519 -1.5037722 -1.5037722 -1.5033325 -1.5033325 -1.5022801 -1.5022801 -1.5006691 -1.5006691 -1.4988339 -1.4988339 -1.4968306 -1.4968306 -0.1529781 -0.1529781 -0.0012480 -0.0012480 0.2722681 0.2722681 0.3612589 0.3612589 0.3950397 0.3950397 0.4522739 0.4522739 0.5000512 0.5000512 0.5092785 0.5092785 0.5580819 0.5580819 0.6751650 0.6751650 0.6984096 0.6984096 0.7973139 0.7973139 0.8698432 0.8698432 1.0549179 1.0549179 1.1113101 1.1113101 1.1563114 1.1563114 1.2089420 1.2089420 1.3779760 1.3779760 1.3972709 1.3972709 1.5244018 1.5244018 1.5754579 1.5754579 1.7050210 1.7050210 1.7314800 1.7314800 1.7962098 1.7962098 1.9565995 1.9565995 1.9845139 1.9845139 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11531.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3843.871 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.33333 3328 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141948 -6.5141948 -6.5141612 -6.5141612 -6.5119786 -6.5119786 -6.5116692 -6.5116692 -6.5045821 -6.5045821 -6.5044815 -6.5044815 -5.7618755 -5.7618755 -3.3046160 -3.3046160 -3.2771579 -3.2771579 -3.2564460 -3.2564460 -1.5117518 -1.5117518 -1.5108331 -1.5108331 -1.5071655 -1.5071655 -1.5041503 -1.5041503 -1.5036147 -1.5036147 -1.5032189 -1.5032189 -1.5022159 -1.5022159 -1.5004167 -1.5004167 -1.4988062 -1.4988062 -1.4968302 -1.4968302 -0.1402667 -0.1402667 0.0084862 0.0084862 0.2798218 0.2798218 0.3460058 0.3460058 0.3836371 0.3836371 0.4444682 0.4444682 0.4999276 0.4999276 0.5044396 0.5044396 0.5559839 0.5559839 0.6684623 0.6684623 0.7012850 0.7012850 0.7923225 0.7923225 0.8761166 0.8761166 1.0548904 1.0548904 1.1090294 1.1090294 1.1494426 1.1494426 1.2164873 1.2164873 1.3537402 1.3537402 1.3724288 1.3724288 1.4956638 1.4956638 1.5509036 1.5509036 1.7146408 1.7146408 1.7398647 1.7398647 1.8432914 1.8432914 1.9693585 1.9693585 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1083.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.35556 3329 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5142001 -6.5141613 -6.5141613 -6.5119747 -6.5119747 -6.5116669 -6.5116669 -6.5045795 -6.5045795 -6.5044778 -6.5044778 -5.7618714 -5.7618714 -3.3046854 -3.3046854 -3.2771513 -3.2771513 -3.2564399 -3.2564399 -1.5114278 -1.5114278 -1.5109729 -1.5109729 -1.5072998 -1.5072998 -1.5042180 -1.5042180 -1.5036677 -1.5036677 -1.5027219 -1.5027219 -1.5021742 -1.5021742 -1.5000956 -1.5000956 -1.4987629 -1.4987629 -1.4967933 -1.4967933 -0.1272468 -0.1272468 0.0177257 0.0177257 0.2816732 0.2816732 0.3380968 0.3380968 0.3703328 0.3703328 0.4376618 0.4376618 0.4969095 0.4969095 0.5018908 0.5018908 0.5534644 0.5534644 0.6645129 0.6645129 0.7025049 0.7025049 0.7908034 0.7908034 0.8818273 0.8818273 1.0533249 1.0533249 1.1004372 1.1004372 1.1522388 1.1522388 1.2276707 1.2276707 1.3311128 1.3311128 1.3488814 1.3488814 1.4678012 1.4678012 1.5267250 1.5267250 1.7223999 1.7223999 1.7489156 1.7489156 1.8921198 1.8921198 1.9770016 1.9770016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.37778 3330 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142105 -6.5142105 -6.5141771 -6.5141771 -6.5119740 -6.5119740 -6.5116659 -6.5116659 -6.5045808 -6.5045808 -6.5044778 -6.5044778 -5.7618679 -5.7618679 -3.3047493 -3.3047493 -3.2771451 -3.2771451 -3.2564348 -3.2564348 -1.5112149 -1.5112149 -1.5111411 -1.5111411 -1.5074061 -1.5074061 -1.5043128 -1.5043128 -1.5039324 -1.5039324 -1.5024235 -1.5024235 -1.5021282 -1.5021282 -1.4998492 -1.4998492 -1.4987297 -1.4987297 -1.4968095 -1.4968095 -0.1141796 -0.1141796 0.0260013 0.0260013 0.2762302 0.2762302 0.3401610 0.3401610 0.3550753 0.3550753 0.4322491 0.4322491 0.4912819 0.4912819 0.5011686 0.5011686 0.5507769 0.5507769 0.6624848 0.6624848 0.7016989 0.7016989 0.7935135 0.7935135 0.8862246 0.8862246 1.0470387 1.0470387 1.0949312 1.0949312 1.1601842 1.1601842 1.2401550 1.2401550 1.3107913 1.3107913 1.3270440 1.3270440 1.4410869 1.4410869 1.5034240 1.5034240 1.7290150 1.7290150 1.7581941 1.7581941 1.9401029 1.9401029 1.9825787 1.9825787 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)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3746.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.40000 3331 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142196 -6.5142196 -6.5141863 -6.5141863 -6.5119736 -6.5119736 -6.5116685 -6.5116685 -6.5045815 -6.5045815 -6.5044767 -6.5044767 -5.7618650 -5.7618650 -3.3048053 -3.3048053 -3.2771403 -3.2771403 -3.2564306 -3.2564306 -1.5112891 -1.5112891 -1.5110180 -1.5110180 -1.5075983 -1.5075983 -1.5044224 -1.5044224 -1.5040972 -1.5040972 -1.5022392 -1.5022392 -1.5019093 -1.5019093 -1.4996346 -1.4996346 -1.4986986 -1.4986986 -1.4968303 -1.4968303 -0.1014341 -0.1014341 0.0327944 0.0327944 0.2678723 0.2678723 0.3382643 0.3382643 0.3488525 0.3488525 0.4282069 0.4282069 0.4846840 0.4846840 0.5004567 0.5004567 0.5482148 0.5482148 0.6617001 0.6617001 0.6993775 0.6993775 0.8001978 0.8001978 0.8883980 0.8883980 1.0363325 1.0363325 1.0963127 1.0963127 1.1692743 1.1692743 1.2527520 1.2527520 1.2937873 1.2937873 1.3074985 1.3074985 1.4158624 1.4158624 1.4815099 1.4815099 1.7347515 1.7347515 1.7673917 1.7673917 1.9796913 1.9796913 1.9870582 1.9870582 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) : 0.1 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 15 692 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 90 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)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.42222 3332 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142227 -6.5141904 -6.5141904 -6.5119722 -6.5119722 -6.5116663 -6.5116663 -6.5045808 -6.5045808 -6.5044750 -6.5044750 -5.7618624 -5.7618624 -3.3048503 -3.3048503 -3.2771360 -3.2771360 -3.2564267 -3.2564267 -1.5113861 -1.5113861 -1.5108634 -1.5108634 -1.5076534 -1.5076534 -1.5044593 -1.5044593 -1.5042050 -1.5042050 -1.5021904 -1.5021904 -1.5016175 -1.5016175 -1.4994347 -1.4994347 -1.4986673 -1.4986673 -1.4968314 -1.4968314 -0.0895338 -0.0895338 0.0376618 0.0376618 0.2611206 0.2611206 0.3212592 0.3212592 0.3596821 0.3596821 0.4253631 0.4253631 0.4772874 0.4772874 0.4996604 0.4996604 0.5460401 0.5460401 0.6616198 0.6616198 0.6964481 0.6964481 0.8099863 0.8099863 0.8874106 0.8874106 1.0252870 1.0252870 1.1019652 1.1019652 1.1772718 1.1772718 1.2632083 1.2632083 1.2824529 1.2824529 1.2912468 1.2912468 1.3925917 1.3925917 1.4614825 1.4614825 1.7396037 1.7396037 1.7761812 1.7761812 1.9786405 1.9786405 1.9973006 1.9973006 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 88 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)) : 0.120 3681.932 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.44444 3333 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142277 -6.5141942 -6.5141942 -6.5119718 -6.5119718 -6.5116666 -6.5116666 -6.5045810 -6.5045810 -6.5044738 -6.5044738 -5.7618605 -5.7618605 -3.3048851 -3.3048851 -3.2771327 -3.2771327 -3.2564239 -3.2564239 -1.5114760 -1.5114760 -1.5107555 -1.5107555 -1.5077353 -1.5077353 -1.5045112 -1.5045112 -1.5043142 -1.5043142 -1.5021683 -1.5021683 -1.5013798 -1.5013798 -1.4992939 -1.4992939 -1.4986420 -1.4986420 -1.4968429 -1.4968429 -0.0792110 -0.0792110 0.0404679 0.0404679 0.2581880 0.2581880 0.3046381 0.3046381 0.3707100 0.3707100 0.4235365 0.4235365 0.4694411 0.4694411 0.4988971 0.4988971 0.5443997 0.5443997 0.6618534 0.6618534 0.6937159 0.6937159 0.8218786 0.8218786 0.8826490 0.8826490 1.0166652 1.0166652 1.1092190 1.1092190 1.1823037 1.1823037 1.2647060 1.2647060 1.2772449 1.2772449 1.2857877 1.2857877 1.3719975 1.3719975 1.4441575 1.4441575 1.7434106 1.7434106 1.7837909 1.7837909 1.9697787 1.9697787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.46667 3334 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142319 -6.5142319 -6.5141971 -6.5141971 -6.5119716 -6.5119716 -6.5116676 -6.5116676 -6.5045815 -6.5045815 -6.5044728 -6.5044728 -5.7618592 -5.7618592 -3.3049089 -3.3049089 -3.2771305 -3.2771305 -3.2564220 -3.2564220 -1.5115408 -1.5115408 -1.5106831 -1.5106831 -1.5078125 -1.5078125 -1.5045466 -1.5045466 -1.5043961 -1.5043961 -1.5021538 -1.5021538 -1.5012155 -1.5012155 -1.4991960 -1.4991960 -1.4986522 -1.4986522 -1.4968522 -1.4968522 -0.0714111 -0.0714111 0.0415848 0.0415848 0.2598647 0.2598647 0.2893215 0.2893215 0.3800842 0.3800842 0.4226083 0.4226083 0.4621724 0.4621724 0.4983106 0.4983106 0.5433303 0.5433303 0.6621403 0.6621403 0.6916872 0.6916872 0.8349057 0.8349057 0.8743027 0.8743027 1.0112610 1.0112610 1.1160730 1.1160730 1.1836501 1.1836501 1.2607434 1.2607434 1.2720299 1.2720299 1.2933230 1.2933230 1.3554879 1.3554879 1.4308482 1.4308482 1.7460462 1.7460462 1.7895362 1.7895362 1.9621728 1.9621728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.48889 3335 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142318 -6.5142318 -6.5141959 -6.5141959 -6.5119665 -6.5119665 -6.5116645 -6.5116645 -6.5045780 -6.5045780 -6.5044685 -6.5044685 -5.7618585 -5.7618585 -3.3049202 -3.3049202 -3.2771284 -3.2771284 -3.2564200 -3.2564200 -1.5115296 -1.5115296 -1.5106218 -1.5106218 -1.5078102 -1.5078102 -1.5044987 -1.5044987 -1.5044253 -1.5044253 -1.5020471 -1.5020471 -1.5011166 -1.5011166 -1.4991347 -1.4991347 -1.4985869 -1.4985869 -1.4968364 -1.4968364 -0.0671532 -0.0671532 0.0418015 0.0418015 0.2660495 0.2660495 0.2761862 0.2761862 0.3857061 0.3857061 0.4223689 0.4223689 0.4574459 0.4574459 0.4980079 0.4980079 0.5428150 0.5428150 0.6623229 0.6623229 0.6906237 0.6906237 0.8475615 0.8475615 0.8638828 0.8638828 1.0087848 1.0087848 1.1204172 1.1204172 1.1830453 1.1830453 1.2574663 1.2574663 1.2716850 1.2716850 1.2988582 1.2988582 1.3456563 1.3456563 1.4234007 1.4234007 1.7474313 1.7474313 1.7927469 1.7927469 1.9579529 1.9579529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.4 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.3 + K-POINTS = 0.4) Maximum WALL clock time: 57.3221719264984 Maximum CPU time: 56.6500000000000