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 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) : 0.1 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 15 722 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.00000 2186 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140949 -6.5140949 -6.5140621 -6.5140621 -6.5119983 -6.5119983 -6.5116747 -6.5116747 -6.5045714 -6.5045714 -6.5045268 -6.5045268 -5.7619271 -5.7619271 -3.3037062 -3.3037062 -3.2772436 -3.2772436 -3.2565222 -3.2565222 -1.5161822 -1.5161822 -1.5102705 -1.5102705 -1.5085080 -1.5085080 -1.5052994 -1.5052994 -1.5034162 -1.5034162 -1.5026923 -1.5026923 -1.5016111 -1.5016111 -1.5014953 -1.5014953 -1.4990118 -1.4990118 -1.4969484 -1.4969484 -0.2398526 -0.2398526 -0.1121712 -0.1121712 0.2767181 0.2767181 0.4062985 0.4062985 0.4391649 0.4391649 0.4943377 0.4943377 0.5141759 0.5141759 0.5239307 0.5239307 0.5481350 0.5481350 0.7044712 0.7044712 0.8616095 0.8616095 0.8659173 0.8659173 0.9904888 0.9904888 1.0370368 1.0370368 1.1626675 1.1626675 1.2977819 1.2977819 1.3880043 1.3880043 1.4795264 1.4795264 1.4802159 1.4802159 1.5593073 1.5593073 1.6119611 1.6119611 1.6265595 1.6265595 1.6734054 1.6734054 1.7120521 1.7120521 1.7230798 1.7230798 1.7885789 1.7885789 1.9556188 1.9556188 1.9604724 1.9604724 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.02222 2187 MATRIX SIZE 722 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140945 -6.5140945 -6.5140592 -6.5140592 -6.5119976 -6.5119976 -6.5116760 -6.5116760 -6.5045729 -6.5045729 -6.5045270 -6.5045270 -5.7619268 -5.7619268 -3.3037119 -3.3037119 -3.2772433 -3.2772433 -3.2565220 -3.2565220 -1.5161345 -1.5161345 -1.5101999 -1.5101999 -1.5084853 -1.5084853 -1.5053155 -1.5053155 -1.5034023 -1.5034023 -1.5026936 -1.5026936 -1.5016375 -1.5016375 -1.5015182 -1.5015182 -1.4990119 -1.4990119 -1.4969746 -1.4969746 -0.2393470 -0.2393470 -0.1116901 -0.1116901 0.2771295 0.2771295 0.4066645 0.4066645 0.4386513 0.4386513 0.4948521 0.4948521 0.5134125 0.5134125 0.5245426 0.5245426 0.5481017 0.5481017 0.7046044 0.7046044 0.8538949 0.8538949 0.8683718 0.8683718 0.9836085 0.9836085 1.0380470 1.0380470 1.1702677 1.1702677 1.3009102 1.3009102 1.3895043 1.3895043 1.4669023 1.4669023 1.4812001 1.4812001 1.5590564 1.5590564 1.6035249 1.6035249 1.6331379 1.6331379 1.6744710 1.6744710 1.7112986 1.7112986 1.7292376 1.7292376 1.7984713 1.7984713 1.9386863 1.9386863 1.9636971 1.9636971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.04444 2188 MATRIX SIZE 720 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140931 -6.5140931 -6.5140618 -6.5140618 -6.5119973 -6.5119973 -6.5116745 -6.5116745 -6.5045717 -6.5045717 -6.5045252 -6.5045252 -5.7619258 -5.7619258 -3.3037289 -3.3037289 -3.2772416 -3.2772416 -3.2565200 -3.2565200 -1.5160196 -1.5160196 -1.5101019 -1.5101019 -1.5085384 -1.5085384 -1.5053265 -1.5053265 -1.5033608 -1.5033608 -1.5026800 -1.5026800 -1.5016371 -1.5016371 -1.5015353 -1.5015353 -1.4989890 -1.4989890 -1.4969680 -1.4969680 -0.2378307 -0.2378307 -0.1102477 -0.1102477 0.2783577 0.2783577 0.4077542 0.4077542 0.4371622 0.4371622 0.4963539 0.4963539 0.5115327 0.5115327 0.5259257 0.5259257 0.5479798 0.5479798 0.7050006 0.7050006 0.8375283 0.8375283 0.8702867 0.8702867 0.9656061 0.9656061 1.0404605 1.0404605 1.1905884 1.1905884 1.3076906 1.3076906 1.3945851 1.3945851 1.4455673 1.4455673 1.4757316 1.4757316 1.5493819 1.5493819 1.5894147 1.5894147 1.6483080 1.6483080 1.6778626 1.6778626 1.7111735 1.7111735 1.7446531 1.7446531 1.8226539 1.8226539 1.9162004 1.9162004 1.9542208 1.9542208 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)) : 0.140 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= 0.29167 0.50000 0.06667 2189 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140958 -6.5140633 -6.5140633 -6.5119968 -6.5119968 -6.5116724 -6.5116724 -6.5045681 -6.5045681 -6.5045283 -6.5045283 -5.7619241 -5.7619241 -3.3037576 -3.3037576 -3.2772387 -3.2772387 -3.2565178 -3.2565178 -1.5158368 -1.5158368 -1.5098562 -1.5098562 -1.5085876 -1.5085876 -1.5053858 -1.5053858 -1.5032994 -1.5032994 -1.5026501 -1.5026501 -1.5017484 -1.5017484 -1.5015498 -1.5015498 -1.4990123 -1.4990123 -1.4969375 -1.4969375 -0.2353070 -0.2353070 -0.1078483 -0.1078483 0.2803834 0.2803834 0.4095437 0.4095437 0.4348077 0.4348077 0.4986730 0.4986730 0.5091174 0.5091174 0.5273908 0.5273908 0.5477184 0.5477184 0.7056298 0.7056298 0.8153928 0.8153928 0.8715688 0.8715688 0.9412344 0.9412344 1.0433925 1.0433925 1.2187853 1.2187853 1.3112677 1.3112677 1.4038644 1.4038644 1.4255262 1.4255262 1.4650831 1.4650831 1.5318532 1.5318532 1.5733831 1.5733831 1.6661172 1.6661172 1.6852028 1.6852028 1.7140321 1.7140321 1.7630286 1.7630286 1.8518107 1.8518107 1.8975913 1.8975913 1.9409414 1.9409414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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= 0.29167 0.50000 0.08889 2190 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140992 -6.5140662 -6.5140662 -6.5119921 -6.5119921 -6.5116698 -6.5116698 -6.5045653 -6.5045653 -6.5045271 -6.5045271 -5.7619218 -5.7619218 -3.3037972 -3.3037972 -3.2772342 -3.2772342 -3.2565144 -3.2565144 -1.5156004 -1.5156004 -1.5095285 -1.5095285 -1.5086523 -1.5086523 -1.5054276 -1.5054276 -1.5032231 -1.5032231 -1.5025965 -1.5025965 -1.5018237 -1.5018237 -1.5016398 -1.5016398 -1.4989639 -1.4989639 -1.4969079 -1.4969079 -0.2317806 -0.2317806 -0.1044983 -0.1044983 0.2831750 0.2831750 0.4119797 0.4119797 0.4317346 0.4317346 0.5015015 0.5015015 0.5065558 0.5065558 0.5284304 0.5284304 0.5472332 0.5472332 0.7064431 0.7064431 0.7901549 0.7901549 0.8715013 0.8715013 0.9149857 0.9149857 1.0463921 1.0463921 1.2493632 1.2493632 1.3059333 1.3059333 1.4079273 1.4079273 1.4159130 1.4159130 1.4560799 1.4560799 1.5132667 1.5132667 1.5612044 1.5612044 1.6723691 1.6723691 1.6956974 1.6956974 1.7239575 1.7239575 1.7798016 1.7798016 1.8644341 1.8644341 1.9003097 1.9003097 1.9366020 1.9366020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.11111 2191 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5141048 -6.5140759 -6.5140759 -6.5119868 -6.5119868 -6.5116684 -6.5116684 -6.5045625 -6.5045625 -6.5045229 -6.5045229 -5.7619189 -5.7619189 -3.3038467 -3.3038467 -3.2772288 -3.2772288 -3.2565091 -3.2565091 -1.5153528 -1.5153528 -1.5092239 -1.5092239 -1.5087449 -1.5087449 -1.5055109 -1.5055109 -1.5031387 -1.5031387 -1.5025514 -1.5025514 -1.5019078 -1.5019078 -1.5017293 -1.5017293 -1.4989105 -1.4989105 -1.4968357 -1.4968357 -0.2272588 -0.2272588 -0.1002078 -0.1002078 0.2866816 0.2866816 0.4149366 0.4149366 0.4281186 0.4281186 0.5025045 0.5025045 0.5061009 0.5061009 0.5285191 0.5285191 0.5464829 0.5464829 0.7073226 0.7073226 0.7642262 0.7642262 0.8642731 0.8642731 0.8949571 0.8949571 1.0492746 1.0492746 1.2665921 1.2665921 1.3029473 1.3029473 1.3971034 1.3971034 1.4097161 1.4097161 1.4593425 1.4593425 1.5043380 1.5043380 1.5557257 1.5557257 1.6707281 1.6707281 1.6999016 1.6999016 1.7340995 1.7340995 1.7969919 1.7969919 1.8527728 1.8527728 1.9280658 1.9280658 1.9511721 1.9511721 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)) : 0.140 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= 0.29167 0.50000 0.13333 2192 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5141109 -6.5140830 -6.5140830 -6.5119861 -6.5119861 -6.5116684 -6.5116684 -6.5045608 -6.5045608 -6.5045229 -6.5045229 -5.7619156 -5.7619156 -3.3039055 -3.3039055 -3.2772234 -3.2772234 -3.2565043 -3.2565043 -1.5150440 -1.5150440 -1.5089132 -1.5089132 -1.5087747 -1.5087747 -1.5056417 -1.5056417 -1.5030823 -1.5030823 -1.5025230 -1.5025230 -1.5020214 -1.5020214 -1.5018163 -1.5018163 -1.4988888 -1.4988888 -1.4968361 -1.4968361 -0.2217519 -0.2217519 -0.0949920 -0.0949920 0.2908266 0.2908266 0.4177687 0.4177687 0.4245671 0.4245671 0.4997361 0.4997361 0.5094893 0.5094893 0.5269915 0.5269915 0.5454881 0.5454881 0.7079013 0.7079013 0.7397762 0.7397762 0.8423591 0.8423591 0.8901881 0.8901881 1.0519033 1.0519033 1.2505202 1.2505202 1.3197908 1.3197908 1.3727178 1.3727178 1.4134843 1.4134843 1.4527830 1.4527830 1.5230084 1.5230084 1.5559468 1.5559468 1.6625449 1.6625449 1.7022480 1.7022480 1.7353854 1.7353854 1.8018344 1.8018344 1.8577778 1.8577778 1.9575454 1.9575454 1.9801932 1.9801932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.15556 2193 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141188 -6.5141188 -6.5140894 -6.5140894 -6.5119854 -6.5119854 -6.5116683 -6.5116683 -6.5045587 -6.5045587 -6.5045228 -6.5045228 -5.7619118 -5.7619118 -3.3039719 -3.3039719 -3.2772171 -3.2772171 -3.2564988 -3.2564988 -1.5146696 -1.5146696 -1.5090865 -1.5090865 -1.5082884 -1.5082884 -1.5057840 -1.5057840 -1.5030513 -1.5030513 -1.5024849 -1.5024849 -1.5021417 -1.5021417 -1.5018656 -1.5018656 -1.4988633 -1.4988633 -1.4968363 -1.4968363 -0.2152733 -0.2152733 -0.0888697 -0.0888697 0.2955022 0.2955022 0.4165242 0.4165242 0.4249118 0.4249118 0.4963126 0.4963126 0.5132434 0.5132434 0.5232246 0.5232246 0.5443179 0.5443179 0.7062969 0.7062969 0.7200627 0.7200627 0.8156938 0.8156938 0.8920015 0.8920015 1.0540284 1.0540284 1.2250232 1.2250232 1.3239016 1.3239016 1.3468320 1.3468320 1.4239675 1.4239675 1.4512058 1.4512058 1.5486698 1.5486698 1.5660919 1.5660919 1.6485160 1.6485160 1.7054993 1.7054993 1.7322960 1.7322960 1.7864479 1.7864479 1.8902226 1.8902226 1.9870510 1.9870510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.17778 2194 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141283 -6.5141283 -6.5141021 -6.5141021 -6.5119889 -6.5119889 -6.5116678 -6.5116678 -6.5045581 -6.5045581 -6.5045250 -6.5045250 -5.7619078 -5.7619078 -3.3040462 -3.3040462 -3.2772104 -3.2772104 -3.2564930 -3.2564930 -1.5142714 -1.5142714 -1.5093622 -1.5093622 -1.5077829 -1.5077829 -1.5059325 -1.5059325 -1.5030890 -1.5030890 -1.5025295 -1.5025295 -1.5022790 -1.5022790 -1.5019007 -1.5019007 -1.4988238 -1.4988238 -1.4968728 -1.4968728 -0.2078414 -0.2078414 -0.0818673 -0.0818673 0.3005445 0.3005445 0.4111210 0.4111210 0.4289889 0.4289889 0.4922880 0.4922880 0.5148317 0.5148317 0.5188686 0.5188686 0.5429545 0.5429545 0.6954326 0.6954326 0.7128792 0.7128792 0.7904796 0.7904796 0.8955239 0.8955239 1.0551518 1.0551518 1.1989626 1.1989626 1.3033758 1.3033758 1.3263615 1.3263615 1.4262201 1.4262201 1.4768303 1.4768303 1.5574937 1.5574937 1.5925929 1.5925929 1.6352515 1.6352515 1.7088551 1.7088551 1.7274165 1.7274165 1.7722027 1.7722027 1.9306216 1.9306216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.20000 2195 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141363 -6.5141363 -6.5141105 -6.5141105 -6.5119867 -6.5119867 -6.5116663 -6.5116663 -6.5045558 -6.5045558 -6.5045240 -6.5045240 -5.7619033 -5.7619033 -3.3041247 -3.3041247 -3.2772030 -3.2772030 -3.2564866 -3.2564866 -1.5138915 -1.5138915 -1.5095364 -1.5095364 -1.5072518 -1.5072518 -1.5060426 -1.5060426 -1.5031611 -1.5031611 -1.5026281 -1.5026281 -1.5022919 -1.5022919 -1.5018093 -1.5018093 -1.4987766 -1.4987766 -1.4968669 -1.4968669 -0.1994799 -0.1994799 -0.0740187 -0.0740187 0.3057013 0.3057013 0.4041470 0.4041470 0.4338592 0.4338592 0.4870788 0.4870788 0.5074884 0.5074884 0.5209041 0.5209041 0.5414203 0.5414203 0.6828650 0.6828650 0.7102320 0.7102320 0.7696785 0.7696785 0.8996090 0.8996090 1.0544090 1.0544090 1.1752070 1.1752070 1.2741039 1.2741039 1.3039381 1.3039381 1.4270049 1.4270049 1.5134258 1.5134258 1.5624799 1.5624799 1.5965517 1.5965517 1.6446105 1.6446105 1.7058269 1.7058269 1.7294945 1.7294945 1.7677999 1.7677999 1.9721862 1.9721862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.22222 2196 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141472 -6.5141472 -6.5141231 -6.5141231 -6.5119863 -6.5119863 -6.5116666 -6.5116666 -6.5045547 -6.5045547 -6.5045230 -6.5045230 -5.7618987 -5.7618987 -3.3042073 -3.3042073 -3.2771955 -3.2771955 -3.2564799 -3.2564799 -1.5135146 -1.5135146 -1.5097565 -1.5097565 -1.5067981 -1.5067981 -1.5061280 -1.5061280 -1.5033122 -1.5033122 -1.5027889 -1.5027889 -1.5022675 -1.5022675 -1.5016720 -1.5016720 -1.4987515 -1.4987515 -1.4968707 -1.4968707 -0.1902203 -0.1902203 -0.0653704 -0.0653704 0.3105559 0.3105559 0.3957152 0.3957152 0.4389547 0.4389547 0.4794583 0.4794583 0.4994251 0.4994251 0.5220969 0.5220969 0.5403556 0.5403556 0.6739553 0.6739553 0.7050573 0.7050573 0.7560731 0.7560731 0.9036536 0.9036536 1.0505641 1.0505641 1.1558815 1.1558815 1.2439851 1.2439851 1.2787104 1.2787104 1.4281944 1.4281944 1.5427149 1.5427149 1.5657233 1.5657233 1.5906203 1.5906203 1.6587481 1.6587481 1.7036920 1.7036920 1.7429801 1.7429801 1.7752856 1.7752856 1.9945355 1.9945355 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)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.24444 2197 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141566 -6.5141566 -6.5141385 -6.5141385 -6.5119868 -6.5119868 -6.5116664 -6.5116664 -6.5045538 -6.5045538 -6.5045226 -6.5045226 -5.7618940 -5.7618940 -3.3042923 -3.3042923 -3.2771876 -3.2771876 -3.2564730 -3.2564730 -1.5131174 -1.5131174 -1.5100058 -1.5100058 -1.5066783 -1.5066783 -1.5058853 -1.5058853 -1.5034856 -1.5034856 -1.5029872 -1.5029872 -1.5022257 -1.5022257 -1.5014822 -1.5014822 -1.4987272 -1.4987272 -1.4968727 -1.4968727 -0.1801034 -0.1801034 -0.0559840 -0.0559840 0.3143783 0.3143783 0.3858176 0.3858176 0.4438872 0.4438872 0.4691348 0.4691348 0.4934261 0.4934261 0.5199349 0.5199349 0.5410443 0.5410443 0.6684293 0.6684293 0.6969989 0.6969989 0.7504862 0.7504862 0.9070319 0.9070319 1.0426970 1.0426970 1.1423838 1.1423838 1.2146975 1.2146975 1.2528474 1.2528474 1.4277784 1.4277784 1.5410836 1.5410836 1.5705872 1.5705872 1.6006315 1.6006315 1.6678950 1.6678950 1.7111968 1.7111968 1.7558783 1.7558783 1.8009673 1.8009673 1.9795879 1.9795879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.26667 2198 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141646 -6.5141646 -6.5141466 -6.5141466 -6.5119868 -6.5119868 -6.5116655 -6.5116655 -6.5045524 -6.5045524 -6.5045206 -6.5045206 -5.7618892 -5.7618892 -3.3043771 -3.3043771 -3.2771794 -3.2771794 -3.2564659 -3.2564659 -1.5127430 -1.5127430 -1.5102153 -1.5102153 -1.5067692 -1.5067692 -1.5053178 -1.5053178 -1.5036502 -1.5036502 -1.5031581 -1.5031581 -1.5021702 -1.5021702 -1.5012297 -1.5012297 -1.4987134 -1.4987134 -1.4968915 -1.4968915 -0.1691848 -0.1691848 -0.0459416 -0.0459416 0.3158316 0.3158316 0.3750555 0.3750555 0.4477063 0.4477063 0.4584861 0.4584861 0.4893019 0.4893019 0.5144408 0.5144408 0.5435434 0.5435434 0.6650551 0.6650551 0.6892981 0.6892981 0.7505021 0.7505021 0.9088920 0.9088920 1.0315213 1.0315213 1.1339216 1.1339216 1.1874848 1.1874848 1.2279225 1.2279225 1.4233144 1.4233144 1.5298863 1.5298863 1.5655224 1.5655224 1.6093440 1.6093440 1.6933659 1.6933659 1.7224156 1.7224156 1.7646740 1.7646740 1.8410951 1.8410951 1.9615240 1.9615240 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)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.28889 2199 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141719 -6.5141719 -6.5141525 -6.5141525 -6.5119844 -6.5119844 -6.5116633 -6.5116633 -6.5045506 -6.5045506 -6.5045174 -6.5045174 -5.7618845 -5.7618845 -3.3044601 -3.3044601 -3.2771714 -3.2771714 -3.2564589 -3.2564589 -1.5123783 -1.5123783 -1.5103936 -1.5103936 -1.5069214 -1.5069214 -1.5047400 -1.5047400 -1.5037850 -1.5037850 -1.5033003 -1.5033003 -1.5021114 -1.5021114 -1.5009601 -1.5009601 -1.4986466 -1.4986466 -1.4968872 -1.4968872 -0.1575374 -0.1575374 -0.0353557 -0.0353557 0.3127592 0.3127592 0.3650705 0.3650705 0.4445564 0.4445564 0.4546391 0.4546391 0.4864899 0.4864899 0.5073058 0.5073058 0.5468757 0.5468757 0.6624570 0.6624570 0.6849511 0.6849511 0.7536181 0.7536181 0.9081266 0.9081266 1.0194798 1.0194798 1.1261358 1.1261358 1.1649980 1.1649980 1.2053820 1.2053820 1.4130552 1.4130552 1.5211907 1.5211907 1.5520113 1.5520113 1.6169998 1.6169998 1.7155165 1.7155165 1.7472767 1.7472767 1.7739762 1.7739762 1.8861826 1.8861826 1.9445056 1.9445056 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)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.31111 2200 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141785 -6.5141785 -6.5141592 -6.5141592 -6.5119835 -6.5119835 -6.5116634 -6.5116634 -6.5045522 -6.5045522 -6.5045154 -6.5045154 -5.7618799 -5.7618799 -3.3045405 -3.3045405 -3.2771640 -3.2771640 -3.2564526 -3.2564526 -1.5120473 -1.5120473 -1.5105569 -1.5105569 -1.5070945 -1.5070945 -1.5043109 -1.5043109 -1.5038698 -1.5038698 -1.5033815 -1.5033815 -1.5021120 -1.5021120 -1.5006892 -1.5006892 -1.4986326 -1.4986326 -1.4968666 -1.4968666 -0.1452603 -0.1452603 -0.0243782 -0.0243782 0.3034042 0.3034042 0.3573034 0.3573034 0.4364196 0.4364196 0.4558953 0.4558953 0.4850717 0.4850717 0.5002765 0.5002765 0.5503896 0.5503896 0.6601167 0.6601167 0.6845727 0.6845727 0.7585499 0.7585499 0.9036930 0.9036930 1.0090865 1.0090865 1.1119363 1.1119363 1.1513442 1.1513442 1.1874838 1.1874838 1.3974340 1.3974340 1.5106349 1.5106349 1.5415240 1.5415240 1.6267306 1.6267306 1.7235948 1.7235948 1.7727442 1.7727442 1.7980345 1.7980345 1.9216666 1.9216666 1.9413399 1.9413399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.33333 2201 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141867 -6.5141674 -6.5141674 -6.5119827 -6.5119827 -6.5116620 -6.5116620 -6.5045519 -6.5045519 -6.5045125 -6.5045125 -5.7618755 -5.7618755 -3.3046166 -3.3046166 -3.2771567 -3.2771567 -3.2564461 -3.2564461 -1.5117955 -1.5117955 -1.5107053 -1.5107053 -1.5072128 -1.5072128 -1.5042937 -1.5042937 -1.5038840 -1.5038840 -1.5031756 -1.5031756 -1.5020656 -1.5020656 -1.5004183 -1.5004183 -1.4986017 -1.4986017 -1.4968619 -1.4968619 -0.1324907 -0.1324907 -0.0132183 -0.0132183 0.2887839 0.2887839 0.3505022 0.3505022 0.4299981 0.4299981 0.4558866 0.4558866 0.4851437 0.4851437 0.4947012 0.4947012 0.5537737 0.5537737 0.6584170 0.6584170 0.6871049 0.6871049 0.7646626 0.7646626 0.8953801 0.8953801 1.0013310 1.0013310 1.0914239 1.0914239 1.1426631 1.1426631 1.1778015 1.1778015 1.3785403 1.3785403 1.4921479 1.4921479 1.5423081 1.5423081 1.6379516 1.6379516 1.7271175 1.7271175 1.7823448 1.7823448 1.8363952 1.8363952 1.9199982 1.9199982 1.9797448 1.9797448 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.35556 2202 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141954 -6.5141954 -6.5141748 -6.5141748 -6.5119818 -6.5119818 -6.5116572 -6.5116572 -6.5045510 -6.5045510 -6.5045060 -6.5045060 -5.7618715 -5.7618715 -3.3046872 -3.3046872 -3.2771497 -3.2771497 -3.2564401 -3.2564401 -1.5115735 -1.5115735 -1.5107859 -1.5107859 -1.5073506 -1.5073506 -1.5044082 -1.5044082 -1.5039841 -1.5039841 -1.5027813 -1.5027813 -1.5020079 -1.5020079 -1.5000916 -1.5000916 -1.4985695 -1.4985695 -1.4968441 -1.4968441 -0.1194166 -0.1194166 -0.0021594 -0.0021594 0.2716000 0.2716000 0.3421484 0.3421484 0.4262654 0.4262654 0.4547501 0.4547501 0.4853901 0.4853901 0.4919359 0.4919359 0.5568611 0.5568611 0.6576253 0.6576253 0.6913909 0.6913909 0.7714884 0.7714884 0.8842603 0.8842603 0.9953333 0.9953333 1.0696033 1.0696033 1.1337139 1.1337139 1.1769452 1.1769452 1.3584491 1.3584491 1.4701457 1.4701457 1.5498712 1.5498712 1.6500343 1.6500343 1.7273348 1.7273348 1.7894957 1.7894957 1.8609329 1.8609329 1.9334342 1.9334342 1.9968833 1.9968833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.37778 2203 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5142036 -6.5141780 -6.5141780 -6.5119814 -6.5119814 -6.5116557 -6.5116557 -6.5045502 -6.5045502 -6.5045028 -6.5045028 -5.7618679 -5.7618679 -3.3047498 -3.3047498 -3.2771433 -3.2771433 -3.2564347 -3.2564347 -1.5115058 -1.5115058 -1.5107286 -1.5107286 -1.5075001 -1.5075001 -1.5045636 -1.5045636 -1.5041476 -1.5041476 -1.5023496 -1.5023496 -1.5019412 -1.5019412 -1.4997942 -1.4997942 -1.4985410 -1.4985410 -1.4968244 -1.4968244 -0.1063034 -0.1063034 0.0084197 0.0084197 0.2540842 0.2540842 0.3312803 0.3312803 0.4249530 0.4249530 0.4536486 0.4536486 0.4838822 0.4838822 0.4929377 0.4929377 0.5595474 0.5595474 0.6576324 0.6576324 0.6967232 0.6967232 0.7784447 0.7784447 0.8722313 0.8722313 0.9892619 0.9892619 1.0488392 1.0488392 1.1267917 1.1267917 1.1807145 1.1807145 1.3387779 1.3387779 1.4478829 1.4478829 1.5606465 1.5606465 1.6624637 1.6624637 1.7240305 1.7240305 1.7953580 1.7953580 1.8671450 1.8671450 1.9634509 1.9634509 1.9919737 1.9919737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.40000 2204 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142123 -6.5142123 -6.5141857 -6.5141857 -6.5119808 -6.5119808 -6.5116560 -6.5116560 -6.5045499 -6.5045499 -6.5045013 -6.5045013 -5.7618649 -5.7618649 -3.3048051 -3.3048051 -3.2771383 -3.2771383 -3.2564301 -3.2564301 -1.5115465 -1.5115465 -1.5106579 -1.5106579 -1.5076454 -1.5076454 -1.5046791 -1.5046791 -1.5042746 -1.5042746 -1.5021364 -1.5021364 -1.5017577 -1.5017577 -1.4995876 -1.4995876 -1.4985322 -1.4985322 -1.4968197 -1.4968197 -0.0935306 -0.0935306 0.0180347 0.0180347 0.2377895 0.2377895 0.3186375 0.3186375 0.4250192 0.4250192 0.4534300 0.4534300 0.4819349 0.4819349 0.4954105 0.4954105 0.5617684 0.5617684 0.6581328 0.6581328 0.7026284 0.7026284 0.7846268 0.7846268 0.8613894 0.8613894 0.9817193 0.9817193 1.0302558 1.0302558 1.1241290 1.1241290 1.1857073 1.1857073 1.3209013 1.3209013 1.4266166 1.4266166 1.5732673 1.5732673 1.6745832 1.6745832 1.7173974 1.7173974 1.7994899 1.7994899 1.8692273 1.8692273 1.9661512 1.9661512 1.9994467 1.9994467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.42222 2205 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142181 -6.5141915 -6.5141915 -6.5119850 -6.5119850 -6.5116562 -6.5116562 -6.5045495 -6.5045495 -6.5045014 -6.5045014 -5.7618624 -5.7618624 -3.3048500 -3.3048500 -3.2771343 -3.2771343 -3.2564262 -3.2564262 -1.5116573 -1.5116573 -1.5105738 -1.5105738 -1.5077522 -1.5077522 -1.5047597 -1.5047597 -1.5043548 -1.5043548 -1.5020694 -1.5020694 -1.5015205 -1.5015205 -1.4994381 -1.4994381 -1.4985085 -1.4985085 -1.4968388 -1.4968388 -0.0816314 -0.0816314 0.0261360 0.0261360 0.2238811 0.2238811 0.3056692 0.3056692 0.4254489 0.4254489 0.4542759 0.4542759 0.4803745 0.4803745 0.4979049 0.4979049 0.5634945 0.5634945 0.6588800 0.6588800 0.7086974 0.7086974 0.7887033 0.7887033 0.8537975 0.8537975 0.9724796 0.9724796 1.0146654 1.0146654 1.1258790 1.1258790 1.1897696 1.1897696 1.3062016 1.3062016 1.4071890 1.4071890 1.5869682 1.5869682 1.6846661 1.6846661 1.7092772 1.7092772 1.8014998 1.8014998 1.8730140 1.8730140 1.9585395 1.9585395 1.9834386 1.9834386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.44444 2206 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142227 -6.5141950 -6.5141950 -6.5119828 -6.5119828 -6.5116558 -6.5116558 -6.5045495 -6.5045495 -6.5045001 -6.5045001 -5.7618604 -5.7618604 -3.3048849 -3.3048849 -3.2771311 -3.2771311 -3.2564234 -3.2564234 -1.5116815 -1.5116815 -1.5104881 -1.5104881 -1.5077970 -1.5077970 -1.5048456 -1.5048456 -1.5044294 -1.5044294 -1.5020676 -1.5020676 -1.5012823 -1.5012823 -1.4992951 -1.4992951 -1.4984973 -1.4984973 -1.4968106 -1.4968106 -0.0713425 -0.0713425 0.0322329 0.0322329 0.2132132 0.2132132 0.2939232 0.2939232 0.4257495 0.4257495 0.4557833 0.4557833 0.4792718 0.4792718 0.4999632 0.4999632 0.5647342 0.5647342 0.6596361 0.6596361 0.7144329 0.7144329 0.7896065 0.7896065 0.8507794 0.8507794 0.9625435 0.9625435 1.0026727 1.0026727 1.1308959 1.1308959 1.1913333 1.1913333 1.2959840 1.2959840 1.3905244 1.3905244 1.6011201 1.6011201 1.6857167 1.6857167 1.7070595 1.7070595 1.8012488 1.8012488 1.8790171 1.8790171 1.9527420 1.9527420 1.9695650 1.9695650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.46667 2207 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142278 -6.5142003 -6.5142003 -6.5119823 -6.5119823 -6.5116551 -6.5116551 -6.5045498 -6.5045498 -6.5045000 -6.5045000 -5.7618591 -5.7618591 -3.3049090 -3.3049090 -3.2771284 -3.2771284 -3.2564215 -3.2564215 -1.5117475 -1.5117475 -1.5104268 -1.5104268 -1.5078421 -1.5078421 -1.5049247 -1.5049247 -1.5045219 -1.5045219 -1.5020514 -1.5020514 -1.5011249 -1.5011249 -1.4991966 -1.4991966 -1.4984911 -1.4984911 -1.4967938 -1.4967938 -0.0635998 -0.0635998 0.0361037 0.0361037 0.2062215 0.2062215 0.2849052 0.2849052 0.4258613 0.4258613 0.4572793 0.4572793 0.4785983 0.4785983 0.5014045 0.5014045 0.5655195 0.5655195 0.6602329 0.6602329 0.7191204 0.7191204 0.7880613 0.7880613 0.8514323 0.8514323 0.9538067 0.9538067 0.9945798 0.9945798 1.1371634 1.1371634 1.1900248 1.1900248 1.2906224 1.2906224 1.3778610 1.3778610 1.6146627 1.6146627 1.6762871 1.6762871 1.7126769 1.7126769 1.7994707 1.7994707 1.8859828 1.8859828 1.9466749 1.9466749 1.9618597 1.9618597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29167 0.50000 0.48889 2208 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142317 -6.5142317 -6.5141995 -6.5141995 -6.5119818 -6.5119818 -6.5116560 -6.5116560 -6.5045494 -6.5045494 -6.5044991 -6.5044991 -5.7618584 -5.7618584 -3.3049205 -3.3049205 -3.2771273 -3.2771273 -3.2564202 -3.2564202 -1.5117633 -1.5117633 -1.5103954 -1.5103954 -1.5079176 -1.5079176 -1.5049513 -1.5049513 -1.5045336 -1.5045336 -1.5020235 -1.5020235 -1.5010446 -1.5010446 -1.4991667 -1.4991667 -1.4984745 -1.4984745 -1.4967907 -1.4967907 -0.0593885 -0.0593885 0.0378995 0.0378995 0.2028528 0.2028528 0.2799643 0.2799643 0.4258803 0.4258803 0.4581831 0.4581831 0.4782905 0.4782905 0.5021388 0.5021388 0.5658982 0.5658982 0.6605588 0.6605588 0.7218473 0.7218473 0.7863715 0.7863715 0.8529375 0.8529375 0.9485697 0.9485697 0.9905143 0.9905143 1.1418171 1.1418171 1.1878011 1.1878011 1.2888251 1.2888251 1.3708314 1.3708314 1.6247300 1.6247300 1.6672214 1.6672214 1.7170744 1.7170744 1.7978586 1.7978586 1.8913160 1.8913160 1.9406202 1.9406202 1.9607604 1.9607604 1.9942745 1.9942745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.00000 2209 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140805 -6.5140620 -6.5140580 -6.5119916 -6.5119844 -6.5116755 -6.5116678 -6.5045834 -6.5045793 -6.5045400 -6.5044802 -5.7619286 -5.7619254 -3.3037089 -3.3037020 -3.2772443 -3.2772404 -3.2565234 -3.2565223 -1.5163556 -1.5160045 -1.5102838 -1.5100722 -1.5086816 -1.5080111 -1.5054825 -1.5050947 -1.5037398 -1.5034947 -1.5025079 -1.5020508 -1.5019706 -1.5019675 -1.5012473 -1.5010375 -1.4993951 -1.4991055 -1.4968206 -1.4965351 -0.2889514 -0.1936138 -0.0906091 -0.0829851 0.1873337 0.2140595 0.3179200 0.4636450 0.4737881 0.4979688 0.5006298 0.5032484 0.5067007 0.5114446 0.5309631 0.5327725 0.5553775 0.5709197 0.7423091 0.7807789 0.8051756 0.8652436 0.9085525 0.9358714 0.9793506 1.0122656 1.0217564 1.0504133 1.1186473 1.1500683 1.1692561 1.2085636 1.3015999 1.3847740 1.3957874 1.4207634 1.4352624 1.4751560 1.4993245 1.5105121 1.5442065 1.5819977 1.6891729 1.7312441 1.7525662 1.7545413 1.7695716 1.7941927 1.8090443 1.8723501 1.8790067 1.8861310 1.9344691 1.9877256 1.9951677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.02222 2210 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5140847 -6.5140656 -6.5140591 -6.5119919 -6.5119852 -6.5116750 -6.5116720 -6.5045845 -6.5045797 -6.5045403 -6.5044813 -5.7619283 -5.7619252 -3.3037149 -3.3037087 -3.2772439 -3.2772402 -3.2565230 -3.2565220 -1.5162945 -1.5159853 -1.5102534 -1.5100442 -1.5087306 -1.5080410 -1.5055819 -1.5050736 -1.5037297 -1.5034810 -1.5025173 -1.5020707 -1.5020214 -1.5019543 -1.5012535 -1.5010541 -1.4994268 -1.4991000 -1.4968224 -1.4965434 -0.2884299 -0.1931392 -0.0901500 -0.0825072 0.1878536 0.2145415 0.3182311 0.4635942 0.4735803 0.4970539 0.5007197 0.5036940 0.5064812 0.5110791 0.5309705 0.5329172 0.5551854 0.5717484 0.7420781 0.7809624 0.8006425 0.8653666 0.9081931 0.9281795 0.9749274 1.0056827 1.0240343 1.0510093 1.1200949 1.1560188 1.1697888 1.2154058 1.3049368 1.3596311 1.4075906 1.4178010 1.4326187 1.4950140 1.5009546 1.5031883 1.5415752 1.5992810 1.6892406 1.7225609 1.7439392 1.7457392 1.7549692 1.8090459 1.8203753 1.8723494 1.8779898 1.8913600 1.9325548 1.9750647 1.9881781 1.9926648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.04444 2211 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140898 -6.5140695 -6.5140627 -6.5119929 -6.5119862 -6.5116765 -6.5116716 -6.5045840 -6.5045800 -6.5045426 -6.5044821 -5.7619273 -5.7619242 -3.3037324 -3.3037276 -3.2772421 -3.2772386 -3.2565215 -3.2565209 -1.5161765 -1.5159070 -1.5101529 -1.5099190 -1.5088180 -1.5081218 -1.5056297 -1.5051355 -1.5036905 -1.5034668 -1.5025126 -1.5021238 -1.5020331 -1.5019394 -1.5013110 -1.5011562 -1.4994271 -1.4990921 -1.4968592 -1.4965522 -0.2868663 -0.1917164 -0.0887742 -0.0810751 0.1894120 0.2159851 0.3191574 0.4633994 0.4729897 0.4949298 0.5008798 0.5044408 0.5058692 0.5101442 0.5309754 0.5332944 0.5545885 0.5740791 0.7410272 0.7814850 0.7886866 0.8655826 0.9064727 0.9088659 0.9628494 0.9879561 1.0288399 1.0527246 1.1230965 1.1712456 1.1735198 1.2343521 1.3094368 1.3258874 1.3985911 1.4156388 1.4429488 1.4972964 1.4989373 1.5320596 1.5491991 1.6283346 1.6881597 1.7011766 1.7146029 1.7281746 1.7552834 1.8088773 1.8537192 1.8655507 1.8723959 1.9055073 1.9291878 1.9466330 1.9722105 1.9895512 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 97 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)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1219.001 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.06667 2212 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140865 -6.5140708 -6.5140653 -6.5119922 -6.5119878 -6.5116759 -6.5116700 -6.5045832 -6.5045798 -6.5045387 -6.5044822 -5.7619255 -5.7619227 -3.3037602 -3.3037571 -3.2772385 -3.2772368 -3.2565191 -3.2565186 -1.5160072 -1.5156291 -1.5099265 -1.5097273 -1.5088986 -1.5081902 -1.5056559 -1.5051794 -1.5036328 -1.5033944 -1.5024809 -1.5021017 -1.5020985 -1.5019506 -1.5013869 -1.5012201 -1.4994126 -1.4990573 -1.4968639 -1.4965301 -0.2842625 -0.1893495 -0.0864848 -0.0786943 0.1920041 0.2183791 0.3206770 0.4629301 0.4721045 0.4923184 0.5007801 0.5047420 0.5049239 0.5091225 0.5308927 0.5337738 0.5535239 0.5774940 0.7374858 0.7738874 0.7822378 0.8656032 0.8822713 0.9033021 0.9465056 0.9630012 1.0337566 1.0554495 1.1264804 1.1734875 1.2002975 1.2605017 1.2933478 1.3017574 1.3992915 1.4006733 1.4567424 1.4994052 1.5051928 1.5673931 1.5701452 1.6464513 1.6745573 1.6817690 1.7045603 1.7055576 1.7569658 1.8078905 1.8435086 1.8667026 1.8843730 1.9005340 1.9172346 1.9401447 1.9611493 1.9797835 1.9940047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.08889 2213 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140980 -6.5140755 -6.5140747 -6.5119916 -6.5119848 -6.5116760 -6.5116703 -6.5045811 -6.5045797 -6.5045383 -6.5044838 -5.7619233 -5.7619205 -3.3038003 -3.3037972 -3.2772347 -3.2772332 -3.2565157 -3.2565152 -1.5157989 -1.5154374 -1.5096496 -1.5095453 -1.5089760 -1.5083358 -1.5057582 -1.5052745 -1.5035801 -1.5033091 -1.5024590 -1.5022080 -1.5021851 -1.5019214 -1.5014539 -1.5013315 -1.4994055 -1.4990218 -1.4968623 -1.4965303 -0.2806222 -0.1860467 -0.0832892 -0.0753739 0.1956222 0.2217037 0.3227541 0.4619593 0.4710205 0.4897103 0.4999033 0.5036288 0.5039420 0.5086706 0.5305784 0.5342085 0.5520083 0.5814013 0.7275257 0.7632633 0.7829501 0.8535998 0.8650779 0.8937737 0.9317744 0.9342007 1.0381492 1.0591063 1.1302393 1.1763980 1.2315536 1.2543926 1.2827870 1.2989441 1.3702202 1.4182168 1.4796813 1.5003705 1.5159183 1.5957838 1.5965139 1.6362402 1.6494362 1.6838934 1.6867800 1.7135037 1.7628801 1.8024411 1.8204289 1.8588865 1.8807850 1.8866938 1.8991608 1.9501299 1.9571517 1.9670066 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 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= 0.33333 0.00000 0.11111 2214 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5141048 -6.5140861 -6.5140829 -6.5119944 -6.5119875 -6.5116756 -6.5116700 -6.5045814 -6.5045812 -6.5045364 -6.5044843 -5.7619205 -5.7619178 -3.3038505 -3.3038470 -3.2772302 -3.2772287 -3.2565116 -3.2565111 -1.5155067 -1.5151810 -1.5093493 -1.5093202 -1.5089950 -1.5085171 -1.5058368 -1.5053795 -1.5035027 -1.5032347 -1.5024520 -1.5023247 -1.5022733 -1.5019062 -1.5015775 -1.5014831 -1.4993813 -1.4990052 -1.4969135 -1.4965420 -0.2759506 -0.1818190 -0.0791970 -0.0711297 0.2002542 0.2259294 0.3253349 0.4602312 0.4698325 0.4875204 0.4979119 0.5014049 0.5021048 0.5087413 0.5298577 0.5344696 0.5502387 0.5850979 0.7109771 0.7596743 0.7830122 0.8248784 0.8631615 0.8757754 0.9044083 0.9235414 1.0421344 1.0636433 1.1345419 1.1797898 1.2236433 1.2414622 1.2854004 1.3261153 1.3431728 1.4405306 1.4989440 1.5034665 1.5309568 1.5984941 1.5989362 1.6347325 1.6479783 1.6756655 1.6911856 1.7231264 1.7768357 1.7830514 1.8108079 1.8431912 1.8585631 1.8631678 1.9017272 1.9249595 1.9625796 1.9831949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 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= 0.33333 0.00000 0.13333 2215 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141166 -6.5141098 -6.5140922 -6.5140851 -6.5119912 -6.5119856 -6.5116760 -6.5116694 -6.5045815 -6.5045799 -6.5045339 -6.5044829 -5.7619171 -5.7619145 -3.3039094 -3.3039048 -3.2772246 -3.2772240 -3.2565066 -3.2565062 -1.5151924 -1.5148481 -1.5094077 -1.5089449 -1.5086262 -1.5085898 -1.5059480 -1.5054905 -1.5034106 -1.5031709 -1.5025043 -1.5024395 -1.5022383 -1.5017998 -1.5016976 -1.5016023 -1.4993529 -1.4990081 -1.4969018 -1.4965330 -0.2702550 -0.1766820 -0.0742218 -0.0659810 0.2058856 0.2310160 0.3283478 0.4575701 0.4685895 0.4859856 0.4938623 0.4977213 0.4996521 0.5088387 0.5287179 0.5344008 0.5487130 0.5877513 0.6933405 0.7598022 0.7808129 0.7981974 0.8543115 0.8555998 0.8791141 0.9194331 1.0459132 1.0689999 1.1394945 1.1830410 1.1943722 1.2193259 1.2998195 1.3233444 1.3683574 1.4523700 1.5093959 1.5104917 1.5434109 1.5854116 1.5961854 1.6203133 1.6749945 1.6807414 1.6967342 1.7272854 1.7646256 1.7908830 1.8074191 1.8245223 1.8404457 1.8473793 1.8974841 1.9067772 1.9685197 1.9932914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.15556 2216 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141187 -6.5140999 -6.5140939 -6.5119918 -6.5119873 -6.5116755 -6.5116703 -6.5045826 -6.5045787 -6.5045310 -6.5044856 -5.7619134 -5.7619108 -3.3039767 -3.3039714 -3.2772187 -3.2772179 -3.2565015 -3.2565007 -1.5147827 -1.5145302 -1.5095740 -1.5089431 -1.5082951 -1.5082245 -1.5061135 -1.5056026 -1.5033146 -1.5030930 -1.5026117 -1.5025700 -1.5021855 -1.5018777 -1.5017632 -1.5017571 -1.4993189 -1.4989727 -1.4969090 -1.4965868 -0.2635451 -0.1706572 -0.0683835 -0.0599566 0.2124965 0.2369062 0.3316976 0.4539703 0.4672255 0.4847524 0.4850312 0.4940128 0.4967145 0.5086686 0.5274642 0.5337971 0.5479608 0.5884077 0.6781932 0.7615776 0.7710459 0.7774802 0.8331602 0.8364492 0.8682898 0.9162858 1.0495984 1.0750538 1.1451304 1.1667714 1.1862891 1.1951019 1.2682501 1.3673226 1.3917865 1.4488772 1.5042435 1.5217547 1.5422886 1.5882052 1.6089067 1.6114617 1.6707397 1.6858166 1.7110403 1.7319640 1.7509809 1.7887235 1.8133788 1.8149982 1.8316639 1.8462635 1.8722440 1.9154643 1.9743443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.17778 2217 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141200 -6.5141064 -6.5141003 -6.5119899 -6.5119881 -6.5116709 -6.5116691 -6.5045780 -6.5045772 -6.5045287 -6.5044872 -5.7619091 -5.7619066 -3.3040486 -3.3040441 -3.2772115 -3.2772111 -3.2564953 -3.2564935 -1.5143447 -1.5141623 -1.5097463 -1.5090874 -1.5077806 -1.5076967 -1.5062215 -1.5056765 -1.5032192 -1.5030606 -1.5027261 -1.5026432 -1.5020468 -1.5020407 -1.5018320 -1.5016803 -1.4992533 -1.4989176 -1.4969141 -1.4966683 -0.2558337 -0.1637726 -0.0617076 -0.0530940 0.2200629 0.2435229 0.3352666 0.4495953 0.4644883 0.4710755 0.4842542 0.4904106 0.4932504 0.5081004 0.5263459 0.5324201 0.5481157 0.5861669 0.6668704 0.7537718 0.7612561 0.7643183 0.8051564 0.8272220 0.8631150 0.9126552 1.0531908 1.0815815 1.1433168 1.1514344 1.1732580 1.1844611 1.2422516 1.3985327 1.4114213 1.4360800 1.4835381 1.5355124 1.5473109 1.5905626 1.6176665 1.6193057 1.6524890 1.6991682 1.7138119 1.7306298 1.7355135 1.7768586 1.8127864 1.8288242 1.8443712 1.8516300 1.8583901 1.9265742 1.9804900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.20000 2218 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141365 -6.5141301 -6.5141161 -6.5141133 -6.5119892 -6.5119879 -6.5116705 -6.5116693 -6.5045777 -6.5045761 -6.5045250 -6.5044870 -5.7619046 -5.7619024 -3.3041273 -3.3041234 -3.2772042 -3.2772038 -3.2564886 -3.2564870 -1.5139739 -1.5137970 -1.5099448 -1.5093071 -1.5072231 -1.5071515 -1.5064016 -1.5058525 -1.5031677 -1.5031675 -1.5028781 -1.5026012 -1.5022329 -1.5019983 -1.5018980 -1.5015806 -1.4992197 -1.4988734 -1.4969196 -1.4966827 -0.2471377 -0.1560663 -0.0542293 -0.0454461 0.2285540 0.2507539 0.3389013 0.4445623 0.4484208 0.4657542 0.4828901 0.4866585 0.4890885 0.5071684 0.5251990 0.5300228 0.5489877 0.5806287 0.6593809 0.7381418 0.7436948 0.7676714 0.7780432 0.8255674 0.8576214 0.9077775 1.0565701 1.0881410 1.1237760 1.1551512 1.1585041 1.1714043 1.2293937 1.3893570 1.4111029 1.4488315 1.4699212 1.5397273 1.5748283 1.5875573 1.6055884 1.6108727 1.6636616 1.6981888 1.7087002 1.7192795 1.7396162 1.7717332 1.8000348 1.8387960 1.8545660 1.8639145 1.8906222 1.9378641 1.9870613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.22222 2219 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141451 -6.5141333 -6.5141256 -6.5141215 -6.5119859 -6.5119858 -6.5116669 -6.5116646 -6.5045756 -6.5045705 -6.5045195 -6.5044859 -5.7618996 -5.7618978 -3.3042081 -3.3042057 -3.2771962 -3.2771955 -3.2564809 -3.2564799 -1.5135716 -1.5133703 -1.5101158 -1.5095008 -1.5067054 -1.5066313 -1.5064062 -1.5059180 -1.5032918 -1.5031619 -1.5029750 -1.5024826 -1.5023603 -1.5021403 -1.5017162 -1.5013946 -1.4991700 -1.4988199 -1.4969133 -1.4966620 -0.2374784 -0.1475882 -0.0459949 -0.0370829 0.2379332 0.2584442 0.3424145 0.4254613 0.4389271 0.4634563 0.4794989 0.4830179 0.4843617 0.5061998 0.5236958 0.5264528 0.5503298 0.5723847 0.6551116 0.7182848 0.7351487 0.7529095 0.7719493 0.8279828 0.8507344 0.9013003 1.0594410 1.0937815 1.1086917 1.1426206 1.1479372 1.1658904 1.2292177 1.3720939 1.3862657 1.4262528 1.5086805 1.5437392 1.5777765 1.5838879 1.5878679 1.6159420 1.6658020 1.6813400 1.7054987 1.7154434 1.7468682 1.7926623 1.7930053 1.8336752 1.8581650 1.9059704 1.9325553 1.9500054 1.9943113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.00000 0.24444 2220 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141567 -6.5141382 -6.5141316 -6.5141233 -6.5119856 -6.5119838 -6.5116668 -6.5116634 -6.5045753 -6.5045706 -6.5045138 -6.5044845 -5.7618947 -5.7618931 -3.3042903 -3.3042895 -3.2771883 -3.2771877 -3.2564729 -3.2564727 -1.5131300 -1.5130049 -1.5103089 -1.5097204 -1.5067968 -1.5061600 -1.5058299 -1.5057530 -1.5034146 -1.5032998 -1.5030051 -1.5026180 -1.5023871 -1.5022153 -1.5014922 -1.5012264 -1.4991202 -1.4987461 -1.4969060 -1.4966792 -0.2268839 -0.1384046 -0.0370664 -0.0281002 0.2481536 0.2663613 0.3455632 0.4004575 0.4325768 0.4600388 0.4723434 0.4794592 0.4800893 0.5056928 0.5215841 0.5216823 0.5519262 0.5628399 0.6532612 0.6994058 0.7312206 0.7320663 0.7762663 0.8324776 0.8423563 0.8933041 1.0610960 1.0969073 1.0980473 1.1223353 1.1370858 1.1737629 1.2342975 1.3524522 1.3586467 1.3998132 1.5285005 1.5457951 1.5658325 1.5671111 1.5907494 1.6238049 1.6485713 1.6820241 1.7036872 1.7059993 1.7560031 1.8086493 1.8252524 1.8296697 1.8642460 1.9503610 1.9660052 1.9740443 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.26667 2221 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141733 -6.5141494 -6.5141397 -6.5141382 -6.5119835 -6.5119798 -6.5116649 -6.5116637 -6.5045780 -6.5045695 -6.5045071 -6.5044829 -5.7618899 -5.7618883 -3.3043758 -3.3043743 -3.2771804 -3.2771794 -3.2564659 -3.2564657 -1.5127649 -1.5126639 -1.5104919 -1.5099426 -1.5069606 -1.5063142 -1.5052084 -1.5051976 -1.5035555 -1.5034809 -1.5031345 -1.5028480 -1.5023129 -1.5022828 -1.5012457 -1.5010452 -1.4990454 -1.4986839 -1.4968978 -1.4966866 -0.2153913 -0.1286076 -0.0275299 -0.0186294 0.2591525 0.2741494 0.3480091 0.3748068 0.4252882 0.4546133 0.4619830 0.4733791 0.4784778 0.5058542 0.5157609 0.5187662 0.5535361 0.5536059 0.6531176 0.6839658 0.7131457 0.7317218 0.7804796 0.8330761 0.8380426 0.8844456 1.0593933 1.0900909 1.0969511 1.1015520 1.1389463 1.1818226 1.2410693 1.3299114 1.3336216 1.3748473 1.5039966 1.5316920 1.5599942 1.5801712 1.5924783 1.6061748 1.6489038 1.6677735 1.6948501 1.7297649 1.7694507 1.8249425 1.8443632 1.8446863 1.8824828 1.9817607 1.9981935 1.9999796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4305.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.28889 2222 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141773 -6.5141600 -6.5141495 -6.5141482 -6.5119821 -6.5119798 -6.5116651 -6.5116643 -6.5045782 -6.5045688 -6.5045036 -6.5044815 -5.7618851 -5.7618837 -3.3044594 -3.3044580 -3.2771727 -3.2771716 -3.2564589 -3.2564586 -1.5124145 -1.5122653 -1.5106610 -1.5102155 -1.5070889 -1.5065268 -1.5046426 -1.5046209 -1.5036654 -1.5036648 -1.5032791 -1.5030589 -1.5022927 -1.5022468 -1.5010026 -1.5007999 -1.4989891 -1.4986788 -1.4969036 -1.4966982 -0.2030466 -0.1183200 -0.0174969 -0.0088498 0.2708425 0.2812604 0.3476413 0.3512333 0.4169138 0.4472325 0.4496763 0.4654787 0.4781938 0.5064003 0.5090379 0.5153386 0.5456214 0.5552322 0.6541176 0.6725550 0.6989838 0.7323011 0.7833018 0.8245864 0.8436482 0.8761586 1.0491192 1.0813387 1.0948836 1.0958168 1.1455808 1.1897545 1.2478391 1.3009486 1.3178745 1.3525882 1.4733644 1.5072097 1.5593140 1.5655083 1.5871233 1.5974571 1.6440394 1.6551887 1.7047480 1.7594320 1.7960671 1.8193791 1.8492160 1.8871117 1.9076508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.00000 0.31111 2223 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141881 -6.5141687 -6.5141553 -6.5141532 -6.5119795 -6.5119778 -6.5116639 -6.5116636 -6.5045768 -6.5045682 -6.5044990 -6.5044786 -5.7618804 -5.7618792 -3.3045399 -3.3045384 -3.2771648 -3.2771640 -3.2564520 -3.2564514 -1.5120946 -1.5119680 -1.5107840 -1.5103989 -1.5072381 -1.5066953 -1.5042022 -1.5040774 -1.5038303 -1.5035951 -1.5033746 -1.5032577 -1.5022716 -1.5021784 -1.5007373 -1.5005566 -1.4989294 -1.4986414 -1.4969017 -1.4966748 -0.1899141 -0.1077137 -0.0071213 0.0009972 0.2830654 0.2868568 0.3249681 0.3496113 0.4079369 0.4358083 0.4386429 0.4563594 0.4788515 0.5018173 0.5072878 0.5115144 0.5395913 0.5566787 0.6557839 0.6649049 0.6887275 0.7323775 0.7821105 0.8201797 0.8468433 0.8714480 1.0311737 1.0765773 1.0951064 1.0965747 1.1541072 1.1971603 1.2529782 1.2725174 1.3074641 1.3343021 1.4425534 1.4815428 1.5412274 1.5448228 1.5806220 1.6018292 1.6214381 1.6410081 1.7462487 1.7764169 1.8126009 1.8324139 1.8553168 1.9270893 1.9304060 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1140.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.33333 2224 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5141980 -6.5141777 -6.5141658 -6.5119840 -6.5119805 -6.5116692 -6.5116660 -6.5045829 -6.5045697 -6.5044999 -6.5044798 -5.7618764 -5.7618750 -3.3046191 -3.3046158 -3.2771580 -3.2771579 -3.2564469 -3.2564457 -1.5118517 -1.5117465 -1.5110187 -1.5106970 -1.5074350 -1.5070678 -1.5042630 -1.5041085 -1.5039236 -1.5034379 -1.5033052 -1.5032990 -1.5022694 -1.5021957 -1.5005423 -1.5003521 -1.4989318 -1.4986356 -1.4969699 -1.4967019 -0.1760765 -0.0970312 0.0033858 0.0105911 0.2898035 0.2948407 0.3036202 0.3473344 0.3999328 0.4195938 0.4299580 0.4476799 0.4800425 0.4951970 0.5075268 0.5075315 0.5354086 0.5577977 0.6576169 0.6602571 0.6821644 0.7309863 0.7754911 0.8220663 0.8442841 0.8738299 1.0128849 1.0728204 1.0948718 1.1022367 1.1622307 1.2036599 1.2458021 1.2550033 1.3042593 1.3213259 1.4123852 1.4561545 1.5156739 1.5221092 1.5733831 1.5964560 1.6089925 1.6331059 1.7884660 1.7900201 1.8096138 1.8367211 1.8941888 1.9401107 1.9695301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.35556 2225 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5142017 -6.5141780 -6.5141674 -6.5119813 -6.5119773 -6.5116683 -6.5116656 -6.5045804 -6.5045712 -6.5044969 -6.5044802 -5.7618723 -5.7618711 -3.3046888 -3.3046854 -3.2771515 -3.2771514 -3.2564411 -3.2564402 -1.5115992 -1.5115743 -1.5110057 -1.5107964 -1.5075539 -1.5072036 -1.5043731 -1.5042247 -1.5039412 -1.5035664 -1.5028256 -1.5027539 -1.5022495 -1.5021420 -1.5002699 -1.5000688 -1.4988853 -1.4986091 -1.4969426 -1.4967218 -0.1616431 -0.0866150 0.0137464 0.0195335 0.2826379 0.2890785 0.3088531 0.3428321 0.3949209 0.4007721 0.4224033 0.4406138 0.4814422 0.4890284 0.5036046 0.5069979 0.5329923 0.5584238 0.6578241 0.6590970 0.6790452 0.7277932 0.7661463 0.8284269 0.8377026 0.8810345 0.9978800 1.0680199 1.0942636 1.1108710 1.1666698 1.2078846 1.2250576 1.2547389 1.3074865 1.3146911 1.3832519 1.4317089 1.4906288 1.4989140 1.5535107 1.5788785 1.6121608 1.6379634 1.7888236 1.8032894 1.8287794 1.8475945 1.9427775 1.9499146 1.9869667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.37778 2226 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142097 -6.5142085 -6.5141832 -6.5141744 -6.5119805 -6.5119797 -6.5116678 -6.5116649 -6.5045806 -6.5045716 -6.5044945 -6.5044787 -5.7618687 -5.7618674 -3.3047520 -3.3047483 -3.2771460 -3.2771453 -3.2564358 -3.2564352 -1.5115542 -1.5114569 -1.5109267 -1.5108960 -1.5076000 -1.5073489 -1.5044754 -1.5043521 -1.5040443 -1.5037280 -1.5024295 -1.5023436 -1.5022745 -1.5020382 -1.5000173 -1.4998218 -1.4988296 -1.4985909 -1.4969419 -1.4967331 -0.1467663 -0.0769579 0.0235871 0.0273842 0.2670053 0.2846469 0.3183175 0.3385540 0.3799625 0.3941578 0.4168111 0.4350700 0.4827052 0.4830371 0.4998877 0.5055183 0.5322157 0.5583680 0.6568593 0.6598510 0.6788685 0.7230084 0.7570714 0.8292206 0.8371430 0.8895433 0.9879516 1.0620539 1.0920442 1.1219158 1.1609542 1.2030717 1.2243649 1.2545452 1.3139570 1.3140629 1.3556957 1.4087977 1.4666909 1.4771385 1.5294424 1.5576043 1.6213319 1.6478342 1.7773657 1.8150611 1.8186605 1.8943967 1.9581108 1.9817671 1.9918429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.40000 2227 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142145 -6.5141909 -6.5141894 -6.5119807 -6.5119802 -6.5116684 -6.5116652 -6.5045808 -6.5045730 -6.5044924 -6.5044803 -5.7618656 -5.7618645 -3.3048069 -3.3048038 -3.2771409 -3.2771403 -3.2564314 -3.2564310 -1.5116319 -1.5114403 -1.5108742 -1.5108114 -1.5077026 -1.5075059 -1.5045829 -1.5044675 -1.5041833 -1.5039851 -1.5023022 -1.5022507 -1.5019673 -1.5018388 -1.4997583 -1.4996271 -1.4987920 -1.4985824 -1.4969352 -1.4967845 -0.1316534 -0.0687429 0.0324367 0.0337825 0.2558657 0.2779191 0.3159456 0.3440391 0.3585578 0.3966564 0.4132989 0.4305965 0.4770779 0.4833732 0.4966072 0.5033703 0.5327967 0.5574549 0.6567983 0.6600484 0.6806516 0.7172305 0.7501188 0.8190836 0.8471817 0.8973486 0.9842363 1.0556841 1.0872387 1.1350309 1.1430127 1.2021377 1.2346401 1.2555987 1.3145501 1.3205676 1.3336376 1.3882462 1.4443351 1.4581486 1.5048932 1.5359321 1.6326671 1.6596734 1.7641316 1.8020479 1.8312408 1.9367322 1.9673297 1.9737814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4816.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.42222 2228 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142224 -6.5142201 -6.5141938 -6.5141923 -6.5119766 -6.5119755 -6.5116669 -6.5116641 -6.5045801 -6.5045731 -6.5044858 -6.5044763 -5.7618629 -5.7618620 -3.3048516 -3.3048490 -3.2771358 -3.2771357 -3.2564274 -3.2564266 -1.5116175 -1.5114770 -1.5107515 -1.5106819 -1.5077547 -1.5076178 -1.5046112 -1.5045601 -1.5042416 -1.5041122 -1.5022448 -1.5021617 -1.5016360 -1.5015626 -1.4995527 -1.4994542 -1.4987360 -1.4985780 -1.4969150 -1.4966873 -0.1165909 -0.0628604 0.0386412 0.0397529 0.2500145 0.2710024 0.3055831 0.3373484 0.3563444 0.4007965 0.4114671 0.4266810 0.4714636 0.4827210 0.4942818 0.5010264 0.5343766 0.5556115 0.6572404 0.6600334 0.6833040 0.7111628 0.7465206 0.8074091 0.8579687 0.9028472 0.9871293 1.0501745 1.0796639 1.1203553 1.1499824 1.2069271 1.2478492 1.2574203 1.2975999 1.3244491 1.3340355 1.3713168 1.4243070 1.4437950 1.4809990 1.5148884 1.6452281 1.6727031 1.7499775 1.7862200 1.8457687 1.9494221 1.9776514 1.9886521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2621.611 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.00000 0.44444 2229 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142248 -6.5141966 -6.5141961 -6.5119753 -6.5119746 -6.5116662 -6.5116638 -6.5045771 -6.5045736 -6.5044833 -6.5044750 -5.7618608 -5.7618601 -3.3048862 -3.3048836 -3.2771325 -3.2771322 -3.2564245 -3.2564232 -1.5116578 -1.5115569 -1.5106480 -1.5105984 -1.5078011 -1.5077101 -1.5046622 -1.5046060 -1.5043110 -1.5042048 -1.5021927 -1.5021476 -1.5013786 -1.5013335 -1.4993949 -1.4993151 -1.4986681 -1.4985784 -1.4968980 -1.4967068 -0.1019804 -0.0602838 0.0422613 0.0450138 0.2496651 0.2657706 0.2940482 0.3171273 0.3697452 0.4046178 0.4107877 0.4226101 0.4672055 0.4801420 0.4933838 0.4988510 0.5366400 0.5529271 0.6578936 0.6599581 0.6861151 0.7053305 0.7469558 0.7947308 0.8690279 0.9048794 0.9960374 1.0469317 1.0698844 1.0973722 1.1665763 1.2148844 1.2582599 1.2613707 1.2754796 1.3232138 1.3436180 1.3592683 1.4080269 1.4363016 1.4583174 1.4948802 1.6585997 1.6864216 1.7355365 1.7696946 1.8607427 1.9375302 1.9890461 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)) : 0.160 2761.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.00000 0.46667 2230 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142275 -6.5141992 -6.5141986 -6.5119745 -6.5119741 -6.5116643 -6.5116642 -6.5045749 -6.5045742 -6.5044817 -6.5044755 -5.7618593 -5.7618591 -3.3049089 -3.3049084 -3.2771303 -3.2771302 -3.2564221 -3.2564214 -1.5116776 -1.5116119 -1.5105768 -1.5105468 -1.5078222 -1.5077603 -1.5046806 -1.5045921 -1.5043515 -1.5042784 -1.5021656 -1.5021477 -1.5011971 -1.5011882 -1.4992589 -1.4992272 -1.4986390 -1.4985875 -1.4968602 -1.4967261 -0.0883782 -0.0617429 0.0451116 0.0479014 0.2542351 0.2633843 0.2838295 0.2987393 0.3828648 0.4064306 0.4108296 0.4175913 0.4657247 0.4760572 0.4935975 0.4969996 0.5394279 0.5496459 0.6585659 0.6598151 0.6889349 0.7001081 0.7514191 0.7818854 0.8798235 0.9030612 1.0096195 1.0471151 1.0582823 1.0763409 1.1846322 1.2239097 1.2507955 1.2558535 1.2794372 1.3170643 1.3516683 1.3523054 1.3991823 1.4334111 1.4410030 1.4763819 1.6725526 1.6993020 1.7224867 1.7530392 1.8760994 1.9227946 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)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 1053.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.00000 0.48889 2231 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142299 -6.5142298 -6.5142004 -6.5142001 -6.5119729 -6.5119728 -6.5116649 -6.5116647 -6.5045751 -6.5045747 -6.5044793 -6.5044782 -5.7618586 -5.7618585 -3.3049207 -3.3049206 -3.2771294 -3.2771293 -3.2564211 -3.2564211 -1.5116727 -1.5116498 -1.5105256 -1.5105197 -1.5078284 -1.5078091 -1.5046912 -1.5046684 -1.5043628 -1.5043429 -1.5021626 -1.5021519 -1.5011096 -1.5011027 -1.4991931 -1.4991846 -1.4986316 -1.4986092 -1.4967771 -1.4967561 -0.0765293 -0.0673461 0.0473330 0.0484992 0.2613110 0.2635891 0.2779298 0.2837516 0.3947907 0.4037438 0.4113880 0.4130103 0.4674965 0.4714421 0.4943639 0.4955009 0.5426292 0.5461074 0.6591405 0.6595570 0.6920117 0.6956736 0.7593170 0.7697785 0.8896720 0.8977289 1.0262116 1.0435877 1.0514005 1.0605501 1.2038083 1.2222165 1.2417300 1.2493307 1.2940106 1.3071195 1.3507245 1.3528158 1.4029708 1.4168936 1.4469634 1.4600249 1.6867394 1.6995722 1.7227302 1.7368333 1.8917276 1.9073466 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.00000 2232 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140824 -6.5140645 -6.5140581 -6.5119918 -6.5119852 -6.5116756 -6.5116715 -6.5045844 -6.5045794 -6.5045409 -6.5044816 -5.7619286 -5.7619255 -3.3037089 -3.3037029 -3.2772444 -3.2772407 -3.2565235 -3.2565225 -1.5163539 -1.5160043 -1.5102829 -1.5100733 -1.5087027 -1.5080183 -1.5055600 -1.5050982 -1.5037418 -1.5034849 -1.5025304 -1.5020545 -1.5019817 -1.5019805 -1.5012519 -1.5010418 -1.4994245 -1.4990974 -1.4968269 -1.4965406 -0.2884611 -0.1934119 -0.0958836 -0.0797056 0.1873472 0.2175079 0.3183799 0.4614095 0.4749671 0.4973861 0.5012916 0.5035458 0.5061729 0.5118744 0.5302154 0.5330857 0.5549772 0.5696627 0.7439757 0.7801818 0.8057614 0.8564938 0.9107920 0.9362470 0.9772526 1.0125786 1.0150454 1.0634039 1.1146277 1.1476166 1.1793896 1.2087758 1.3017967 1.3827013 1.3970759 1.4225455 1.4366439 1.4734672 1.4785179 1.5349519 1.5449319 1.5841383 1.6886951 1.7277093 1.7395800 1.7425368 1.7794967 1.7979287 1.8213260 1.8729737 1.8783669 1.8818706 1.9371664 1.9656051 1.9870194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.02222 2233 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5140834 -6.5140651 -6.5140557 -6.5119924 -6.5119850 -6.5116756 -6.5116701 -6.5045833 -6.5045793 -6.5045407 -6.5044811 -5.7619282 -5.7619252 -3.3037148 -3.3037085 -3.2772433 -3.2772402 -3.2565229 -3.2565221 -1.5162743 -1.5159703 -1.5102220 -1.5099987 -1.5087145 -1.5080470 -1.5055692 -1.5050815 -1.5037182 -1.5034738 -1.5025205 -1.5020662 -1.5019943 -1.5019410 -1.5012497 -1.5010845 -1.4994222 -1.4990821 -1.4968345 -1.4965333 -0.2879398 -0.1929376 -0.0954114 -0.0792390 0.1878679 0.2179862 0.3186905 0.4614160 0.4746398 0.4968925 0.5009204 0.5039627 0.5061171 0.5114915 0.5302839 0.5331890 0.5548074 0.5704673 0.7437619 0.7803058 0.8012846 0.8566200 0.9104489 0.9285429 0.9727133 1.0060501 1.0171066 1.0642836 1.1157053 1.1537314 1.1802666 1.2154854 1.3052929 1.3596269 1.4062075 1.4200302 1.4348764 1.4724492 1.4980085 1.5230527 1.5500842 1.6002849 1.6883439 1.7174917 1.7342676 1.7389060 1.7611765 1.8198190 1.8221590 1.8726928 1.8741136 1.8899643 1.9341767 1.9669465 1.9693912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.04444 2234 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140850 -6.5140686 -6.5140592 -6.5119925 -6.5119862 -6.5116757 -6.5116704 -6.5045836 -6.5045793 -6.5045398 -6.5044818 -5.7619272 -5.7619242 -3.3037318 -3.3037270 -3.2772416 -3.2772390 -3.2565215 -3.2565207 -1.5161709 -1.5158542 -1.5101061 -1.5099249 -1.5087998 -1.5081041 -1.5056185 -1.5051172 -1.5036840 -1.5034426 -1.5025103 -1.5020665 -1.5020245 -1.5019410 -1.5013117 -1.5011277 -1.4994161 -1.4990704 -1.4968469 -1.4965363 -0.2863766 -0.1915160 -0.0939963 -0.0778410 0.1894281 0.2194177 0.3196135 0.4614002 0.4736974 0.4952828 0.5007301 0.5040041 0.5062904 0.5104786 0.5304312 0.5334649 0.5542491 0.5727381 0.7427337 0.7803620 0.7897869 0.8568588 0.9086642 0.9092487 0.9604614 0.9884935 1.0213571 1.0665894 1.1180640 1.1703261 1.1834243 1.2342555 1.3102768 1.3267626 1.3983554 1.4162635 1.4442624 1.4717438 1.5151552 1.5356676 1.5576638 1.6285903 1.6830811 1.6999455 1.7130921 1.7356811 1.7415508 1.8201138 1.8473382 1.8636150 1.8739161 1.9018004 1.9288838 1.9451286 1.9703678 1.9908562 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.06667 2235 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140865 -6.5140697 -6.5140659 -6.5119930 -6.5119822 -6.5116761 -6.5116701 -6.5045819 -6.5045782 -6.5045392 -6.5044828 -5.7619255 -5.7619227 -3.3037600 -3.3037569 -3.2772389 -3.2772362 -3.2565189 -3.2565182 -1.5160050 -1.5156345 -1.5099174 -1.5097160 -1.5088781 -1.5081935 -1.5056572 -1.5051791 -1.5036377 -1.5033678 -1.5024877 -1.5020994 -1.5020815 -1.5018983 -1.5013536 -1.5012266 -1.4994107 -1.4990494 -1.4968524 -1.4965365 -0.2837734 -0.1891517 -0.0916425 -0.0755161 0.1920234 0.2217910 0.3211281 0.4612545 0.4722492 0.4929340 0.5007442 0.5030398 0.5066608 0.5092571 0.5305133 0.5338314 0.5532358 0.5760822 0.7391246 0.7734822 0.7826958 0.8569452 0.8828059 0.9049365 0.9443293 0.9637553 1.0257162 1.0697790 1.1209343 1.1818160 1.2014026 1.2605479 1.2923163 1.3059159 1.3953320 1.4041278 1.4559833 1.4765063 1.5258798 1.5677417 1.5741060 1.6443790 1.6703615 1.6868663 1.6990725 1.7150390 1.7422655 1.8180717 1.8322539 1.8712975 1.8855601 1.8886235 1.9221743 1.9413569 1.9660852 1.9863800 1.9949803 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 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= 0.33333 0.04545 0.08889 2236 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140943 -6.5140771 -6.5140738 -6.5119932 -6.5119877 -6.5116772 -6.5116713 -6.5045827 -6.5045811 -6.5045390 -6.5044850 -5.7619233 -5.7619205 -3.3038006 -3.3037970 -3.2772354 -3.2772335 -3.2565161 -3.2565153 -1.5158049 -1.5154403 -1.5096497 -1.5095069 -1.5090097 -1.5083336 -1.5057620 -1.5052835 -1.5035813 -1.5033324 -1.5024927 -1.5022016 -1.5021812 -1.5019211 -1.5014741 -1.5013485 -1.4993953 -1.4990545 -1.4968951 -1.4965628 -0.2801341 -0.1858522 -0.0883572 -0.0722744 0.1956449 0.2250854 0.3231960 0.4607592 0.4704639 0.4904304 0.5000123 0.5017165 0.5059520 0.5087295 0.5303420 0.5341755 0.5517447 0.5799243 0.7287938 0.7637054 0.7829067 0.8530970 0.8577645 0.8938153 0.9309266 0.9351536 1.0297511 1.0735442 1.1242693 1.1854974 1.2318022 1.2564316 1.2833021 1.3006734 1.3706364 1.4158998 1.4744483 1.4878483 1.5335015 1.5885622 1.6000086 1.6375470 1.6513218 1.6847275 1.6903555 1.7113737 1.7505321 1.8073755 1.8138259 1.8583818 1.8715501 1.8981793 1.9027821 1.9511126 1.9621108 1.9711744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.11111 2237 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5141040 -6.5140861 -6.5140787 -6.5119927 -6.5119862 -6.5116762 -6.5116698 -6.5045813 -6.5045803 -6.5045364 -6.5044850 -5.7619205 -5.7619178 -3.3038505 -3.3038465 -3.2772302 -3.2772291 -3.2565118 -3.2565110 -1.5155115 -1.5151682 -1.5093380 -1.5093128 -1.5089688 -1.5085047 -1.5058342 -1.5053730 -1.5034948 -1.5032356 -1.5024680 -1.5023108 -1.5022510 -1.5018824 -1.5015805 -1.5014624 -1.4993728 -1.4990107 -1.4968875 -1.4965599 -0.2754637 -0.1816285 -0.0841509 -0.0681279 0.2002817 0.2292716 0.3257653 0.4595512 0.4686357 0.4881857 0.4976714 0.5003260 0.5037973 0.5088718 0.5297348 0.5343825 0.5499871 0.5835746 0.7118676 0.7605469 0.7828163 0.8252396 0.8558175 0.8739908 0.9052730 0.9242365 1.0336068 1.0777578 1.1281581 1.1885326 1.2245919 1.2454378 1.2858327 1.3257841 1.3442600 1.4356768 1.4874748 1.5081860 1.5379624 1.5829974 1.6161267 1.6315836 1.6504669 1.6749897 1.6940434 1.7172369 1.7674016 1.7858443 1.8065634 1.8333389 1.8590946 1.8844822 1.9004302 1.9331647 1.9642295 1.9831410 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.13333 2238 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141103 -6.5140929 -6.5140852 -6.5119934 -6.5119871 -6.5116755 -6.5116697 -6.5045819 -6.5045795 -6.5045339 -6.5044852 -5.7619172 -5.7619145 -3.3039096 -3.3039050 -3.2772248 -3.2772237 -3.2565069 -3.2565061 -1.5151891 -1.5148480 -1.5094047 -1.5089680 -1.5086357 -1.5085926 -1.5059523 -1.5054939 -1.5034127 -1.5031444 -1.5025136 -1.5024302 -1.5022634 -1.5018432 -1.5017146 -1.5016180 -1.4993454 -1.4989829 -1.4969138 -1.4965674 -0.2697696 -0.1764967 -0.0790396 -0.0630960 0.2059174 0.2343064 0.3287614 0.4572286 0.4670997 0.4863550 0.4932827 0.4981698 0.5004984 0.5089424 0.5286805 0.5343001 0.5484570 0.5862176 0.6940159 0.7607162 0.7803375 0.7989096 0.8507638 0.8518765 0.8779434 0.9208511 1.0374335 1.0822735 1.1326090 1.1885554 1.1982297 1.2246358 1.3004520 1.3234690 1.3681458 1.4461939 1.5034921 1.5188794 1.5356628 1.5837080 1.6037835 1.6239574 1.6672187 1.6794921 1.7005704 1.7211587 1.7691017 1.7855593 1.8015120 1.8126149 1.8417793 1.8736791 1.9019525 1.9090114 1.9713980 1.9925516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.15556 2239 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141217 -6.5141156 -6.5141002 -6.5140931 -6.5119928 -6.5119882 -6.5116737 -6.5116693 -6.5045802 -6.5045788 -6.5045325 -6.5044862 -5.7619133 -5.7619108 -3.3039760 -3.3039713 -3.2772186 -3.2772178 -3.2565013 -3.2565003 -1.5147466 -1.5145245 -1.5095772 -1.5089574 -1.5082926 -1.5082253 -1.5060912 -1.5055866 -1.5033152 -1.5030852 -1.5026063 -1.5025701 -1.5021726 -1.5018971 -1.5017733 -1.5017465 -1.4992995 -1.4989608 -1.4969199 -1.4966072 -0.2630616 -0.1704779 -0.0730431 -0.0572054 0.2125320 0.2401314 0.3320893 0.4537259 0.4658679 0.4841036 0.4853007 0.4950695 0.4970424 0.5087147 0.5275036 0.5337055 0.5476875 0.5869304 0.6787288 0.7615553 0.7705148 0.7789617 0.8295359 0.8375277 0.8630208 0.9179984 1.0412772 1.0867264 1.1375213 1.1688814 1.1885032 1.2062813 1.2697739 1.3671239 1.3899290 1.4468075 1.5034293 1.5238684 1.5310282 1.5945092 1.6108497 1.6138807 1.6584467 1.6905634 1.7089377 1.7278474 1.7550274 1.7839143 1.8044328 1.8180214 1.8271809 1.8697137 1.8820919 1.9135288 1.9776035 1.9998245 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.17778 2240 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141187 -6.5141054 -6.5141013 -6.5119892 -6.5119848 -6.5116713 -6.5116658 -6.5045785 -6.5045739 -6.5045279 -6.5044850 -5.7619090 -5.7619067 -3.3040483 -3.3040444 -3.2772114 -3.2772108 -3.2564947 -3.2564939 -1.5143354 -1.5141398 -1.5097301 -1.5090731 -1.5077712 -1.5076933 -1.5062116 -1.5056780 -1.5032162 -1.5030445 -1.5027379 -1.5025994 -1.5020344 -1.5020111 -1.5018409 -1.5016564 -1.4992559 -1.4989062 -1.4969161 -1.4965977 -0.2553524 -0.1636006 -0.0661886 -0.0504921 0.2200995 0.2466642 0.3356279 0.4492947 0.4638110 0.4709108 0.4832327 0.4917064 0.4936653 0.5080780 0.5264507 0.5323359 0.5478252 0.5848389 0.6672918 0.7518720 0.7594286 0.7684489 0.8043802 0.8269101 0.8575751 0.9144559 1.0450879 1.0901928 1.1424123 1.1483412 1.1727049 1.1962775 1.2464482 1.3920470 1.4129098 1.4400624 1.4820386 1.5270579 1.5428062 1.6019353 1.6067205 1.6257622 1.6490213 1.6960768 1.7118117 1.7309133 1.7387694 1.7724285 1.8095837 1.8313084 1.8397573 1.8634173 1.8752752 1.9242947 1.9839137 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.20000 2241 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141362 -6.5141287 -6.5141158 -6.5141131 -6.5119886 -6.5119858 -6.5116699 -6.5116658 -6.5045769 -6.5045728 -6.5045247 -6.5044859 -5.7619045 -5.7619024 -3.3041270 -3.3041234 -3.2772040 -3.2772035 -3.2564881 -3.2564869 -1.5139640 -1.5137742 -1.5099351 -1.5093027 -1.5072145 -1.5071490 -1.5063896 -1.5058361 -1.5032080 -1.5031173 -1.5028696 -1.5025784 -1.5022121 -1.5019940 -1.5018758 -1.5015549 -1.4992113 -1.4988613 -1.4969209 -1.4966468 -0.2466591 -0.1559026 -0.0585128 -0.0430065 0.2285880 0.2537873 0.3392222 0.4437790 0.4493256 0.4651338 0.4806281 0.4883380 0.4898895 0.5070576 0.5253372 0.5299429 0.5486821 0.5795539 0.6597053 0.7368583 0.7423491 0.7698034 0.7783649 0.8250557 0.8529584 0.9095317 1.0487058 1.0906588 1.1342397 1.1444106 1.1594783 1.1782945 1.2380752 1.3801918 1.4211678 1.4477576 1.4688692 1.5273580 1.5639754 1.5913204 1.6054015 1.6231258 1.6588472 1.6927098 1.7156944 1.7219055 1.7367522 1.7665811 1.8110276 1.8264410 1.8633514 1.8738207 1.8954660 1.9353850 1.9904072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.22222 2242 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141471 -6.5141309 -6.5141254 -6.5141215 -6.5119871 -6.5119865 -6.5116676 -6.5116657 -6.5045759 -6.5045701 -6.5045203 -6.5044862 -5.7618996 -5.7618978 -3.3042073 -3.3042056 -3.2771962 -3.2771956 -3.2564805 -3.2564798 -1.5135577 -1.5133959 -1.5101195 -1.5095174 -1.5067207 -1.5065869 -1.5064197 -1.5059442 -1.5033008 -1.5031560 -1.5029743 -1.5025150 -1.5023371 -1.5021285 -1.5017149 -1.5014267 -1.4991647 -1.4987997 -1.4969122 -1.4966796 -0.2370031 -0.1474340 -0.0500631 -0.0348163 0.2379565 0.2613352 0.3426812 0.4256746 0.4390330 0.4632658 0.4765172 0.4843202 0.4857999 0.5059942 0.5238008 0.5263981 0.5500046 0.5716478 0.6553556 0.7174729 0.7333714 0.7526278 0.7744470 0.8273611 0.8474509 0.9028754 1.0518704 1.0865559 1.1263380 1.1383106 1.1515427 1.1623539 1.2402903 1.3607168 1.3993286 1.4252594 1.5040580 1.5319504 1.5523331 1.5959874 1.6048110 1.6179939 1.6576004 1.6890318 1.7065079 1.7179935 1.7447916 1.7867749 1.8057170 1.8223206 1.8717135 1.9049966 1.9367292 1.9478895 1.9973229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.24444 2243 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141594 -6.5141387 -6.5141309 -6.5141303 -6.5119858 -6.5119844 -6.5116679 -6.5116647 -6.5045771 -6.5045708 -6.5045146 -6.5044850 -5.7618948 -5.7618931 -3.3042913 -3.3042897 -3.2771883 -3.2771878 -3.2564736 -3.2564729 -1.5131257 -1.5130456 -1.5103127 -1.5097266 -1.5068065 -1.5061835 -1.5058469 -1.5058112 -1.5034394 -1.5033082 -1.5030272 -1.5026135 -1.5024476 -1.5022121 -1.5014958 -1.5012671 -1.4991168 -1.4987399 -1.4969096 -1.4966954 -0.2264125 -0.1382613 -0.0409030 -0.0260152 0.2481509 0.2690566 0.3457540 0.4009655 0.4326083 0.4601698 0.4702440 0.4793518 0.4816427 0.5054173 0.5211402 0.5221357 0.5515546 0.5625236 0.6534388 0.6988688 0.7293686 0.7317852 0.7782015 0.8313344 0.8412000 0.8945678 1.0541631 1.0801585 1.1165523 1.1252271 1.1418430 1.1675459 1.2463307 1.3386545 1.3743854 1.3993218 1.5097664 1.5316868 1.5617440 1.5735912 1.6049279 1.6273896 1.6477874 1.6849687 1.6955302 1.7229882 1.7555838 1.8066165 1.8113505 1.8397706 1.8694230 1.9495805 1.9614601 1.9790405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.26667 2244 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141695 -6.5141490 -6.5141385 -6.5141360 -6.5119840 -6.5119810 -6.5116657 -6.5116632 -6.5045765 -6.5045685 -6.5045087 -6.5044834 -5.7618899 -5.7618883 -3.3043754 -3.3043743 -3.2771803 -3.2771796 -3.2564658 -3.2564656 -1.5127609 -1.5126532 -1.5104852 -1.5099394 -1.5069616 -1.5063091 -1.5052218 -1.5051772 -1.5035711 -1.5034628 -1.5030985 -1.5028348 -1.5023868 -1.5022182 -1.5012503 -1.5010409 -1.4990481 -1.4986859 -1.4969052 -1.4966872 -0.2149242 -0.1284764 -0.0311176 -0.0167308 0.2590891 0.2765694 0.3481006 0.3755442 0.4254422 0.4545278 0.4611681 0.4734769 0.4785861 0.5055454 0.5155591 0.5189562 0.5525681 0.5542908 0.6532454 0.6836882 0.7128320 0.7298953 0.7815918 0.8312916 0.8394674 0.8852586 1.0546036 1.0734287 1.0985377 1.1146772 1.1472674 1.1745455 1.2535458 1.3157753 1.3499109 1.3748672 1.4841215 1.5296514 1.5528040 1.5714729 1.6047465 1.6257731 1.6391532 1.6707717 1.7075453 1.7321731 1.7679530 1.8107273 1.8427222 1.8574272 1.8806952 1.9782736 1.9947188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.28889 2245 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141776 -6.5141595 -6.5141490 -6.5141482 -6.5119819 -6.5119793 -6.5116655 -6.5116639 -6.5045791 -6.5045678 -6.5045049 -6.5044819 -5.7618851 -5.7618837 -3.3044596 -3.3044576 -3.2771726 -3.2771716 -3.2564596 -3.2564584 -1.5124138 -1.5122650 -1.5106495 -1.5102037 -1.5070872 -1.5065271 -1.5046533 -1.5046104 -1.5037205 -1.5036400 -1.5032718 -1.5030578 -1.5023428 -1.5022040 -1.5010020 -1.5008067 -1.4990066 -1.4986768 -1.4969057 -1.4966797 -0.2025851 -0.1182020 -0.0208215 -0.0071392 0.2706138 0.2832822 0.3479502 0.3519613 0.4173384 0.4453021 0.4509293 0.4656517 0.4777301 0.5060443 0.5090171 0.5154197 0.5459353 0.5549810 0.6541902 0.6724920 0.6987445 0.7305669 0.7832242 0.8255839 0.8444871 0.8763771 1.0483090 1.0670561 1.0861800 1.1103055 1.1553434 1.1818036 1.2603454 1.2921137 1.3294673 1.3529163 1.4546757 1.5114198 1.5474539 1.5557451 1.5948522 1.6120191 1.6376323 1.6759818 1.7066047 1.7604260 1.7922656 1.8116345 1.8529342 1.8861757 1.9080631 1.9959525 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.31111 2246 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141891 -6.5141745 -6.5141585 -6.5141555 -6.5119832 -6.5119787 -6.5116670 -6.5116645 -6.5045798 -6.5045684 -6.5045020 -6.5044813 -5.7618805 -5.7618792 -3.3045403 -3.3045393 -3.2771651 -3.2771646 -3.2564527 -3.2564524 -1.5121076 -1.5119755 -1.5108195 -1.5104392 -1.5072648 -1.5067514 -1.5042571 -1.5041140 -1.5038803 -1.5036434 -1.5033951 -1.5032178 -1.5023354 -1.5021677 -1.5007596 -1.5005790 -1.4989623 -1.4986628 -1.4969201 -1.4967013 -0.1894594 -0.1076108 -0.0101679 0.0025223 0.2820400 0.2885793 0.3266817 0.3495122 0.4087622 0.4323935 0.4412585 0.4565686 0.4782126 0.5019111 0.5070198 0.5115030 0.5401652 0.5563737 0.6557573 0.6650256 0.6885960 0.7308915 0.7811896 0.8223775 0.8481544 0.8709570 1.0317216 1.0658854 1.0821968 1.1088745 1.1639056 1.1890229 1.2644867 1.2676037 1.3167897 1.3346116 1.4251797 1.4859279 1.5278039 1.5535534 1.5756303 1.5929950 1.6387201 1.6584958 1.7457868 1.7765315 1.8042494 1.8321547 1.8546455 1.9286766 1.9303166 1.9990073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.33333 2247 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141986 -6.5141947 -6.5141708 -6.5141640 -6.5119820 -6.5119774 -6.5116687 -6.5116652 -6.5045808 -6.5045691 -6.5044984 -6.5044798 -5.7618763 -5.7618750 -3.3046181 -3.3046152 -3.2771579 -3.2771575 -3.2564464 -3.2564458 -1.5118543 -1.5117208 -1.5109774 -1.5106317 -1.5074259 -1.5070519 -1.5042598 -1.5040768 -1.5038695 -1.5034638 -1.5032988 -1.5032096 -1.5023023 -1.5021437 -1.5005315 -1.5003308 -1.4989051 -1.4986413 -1.4969356 -1.4967000 -0.1756292 -0.0969428 0.0006329 0.0119396 0.2864223 0.2962467 0.3074907 0.3470593 0.4012104 0.4167237 0.4320173 0.4479063 0.4793248 0.4955953 0.5071165 0.5076296 0.5360698 0.5574834 0.6573118 0.6606982 0.6821992 0.7298216 0.7749607 0.8232363 0.8464594 0.8730119 1.0137664 1.0657173 1.0819392 1.1096880 1.1711226 1.1964633 1.2419228 1.2658148 1.3131468 1.3216705 1.3965034 1.4600260 1.5034295 1.5401702 1.5683327 1.5722988 1.6327017 1.6491618 1.7805736 1.7953343 1.8052823 1.8331109 1.8941529 1.9443522 1.9682421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.04545 0.35556 2248 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142070 -6.5142029 -6.5141789 -6.5141678 -6.5119819 -6.5119801 -6.5116687 -6.5116659 -6.5045809 -6.5045700 -6.5044974 -6.5044798 -5.7618724 -5.7618711 -3.3046889 -3.3046857 -3.2771516 -3.2771513 -3.2564411 -3.2564401 -1.5116250 -1.5115451 -1.5110305 -1.5108310 -1.5075737 -1.5072208 -1.5043617 -1.5042267 -1.5039768 -1.5035917 -1.5028330 -1.5027464 -1.5022960 -1.5021203 -1.5002693 -1.5000801 -1.4988897 -1.4985867 -1.4969559 -1.4967204 -0.1612063 -0.0865411 0.0112968 0.0207219 0.2775603 0.2944014 0.3098751 0.3423139 0.3964576 0.3986954 0.4240260 0.4408172 0.4805451 0.4897913 0.5034487 0.5068668 0.5335975 0.5581157 0.6573585 0.6596820 0.6792782 0.7269482 0.7664535 0.8260187 0.8422737 0.8802367 0.9989725 1.0629394 1.0842201 1.1123827 1.1737454 1.2049354 1.2194202 1.2646573 1.3109144 1.3197812 1.3694135 1.4349606 1.4798735 1.5172953 1.5439833 1.5761096 1.6134665 1.6577001 1.7801893 1.8057161 1.8232480 1.8489594 1.9425786 1.9546467 1.9840647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.37778 2249 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142102 -6.5142087 -6.5141824 -6.5141790 -6.5119805 -6.5119798 -6.5116677 -6.5116641 -6.5045805 -6.5045698 -6.5044935 -6.5044793 -5.7618687 -5.7618674 -3.3047520 -3.3047485 -3.2771458 -3.2771452 -3.2564358 -3.2564346 -1.5115755 -1.5114294 -1.5109820 -1.5108559 -1.5076012 -1.5073554 -1.5044583 -1.5043479 -1.5040289 -1.5037846 -1.5024405 -1.5023793 -1.5022500 -1.5020250 -1.5000151 -1.4998239 -1.4988270 -1.4985665 -1.4969413 -1.4967450 -0.1463423 -0.0768948 0.0214434 0.0284432 0.2639282 0.2875873 0.3190289 0.3377431 0.3783525 0.3962044 0.4181806 0.4352740 0.4807962 0.4849909 0.4997358 0.5054833 0.5326885 0.5580910 0.6567195 0.6601114 0.6792878 0.7225223 0.7579230 0.8248462 0.8425499 0.8888048 0.9892751 1.0574563 1.0867038 1.1172352 1.1657895 1.2055148 1.2157884 1.2644007 1.3077458 1.3252350 1.3461732 1.4114242 1.4583539 1.4942871 1.5191947 1.5708146 1.6057960 1.6683761 1.7685877 1.8114765 1.8213705 1.8949847 1.9617977 1.9805986 1.9921210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3224.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 546.535 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.40000 2250 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142138 -6.5141892 -6.5141835 -6.5119789 -6.5119774 -6.5116668 -6.5116644 -6.5045795 -6.5045711 -6.5044906 -6.5044765 -5.7618655 -5.7618644 -3.3048067 -3.3048031 -3.2771405 -3.2771397 -3.2564313 -3.2564301 -1.5116245 -1.5113979 -1.5108876 -1.5107648 -1.5076976 -1.5074943 -1.5045655 -1.5044491 -1.5041516 -1.5039310 -1.5022975 -1.5022078 -1.5019234 -1.5018260 -1.4997456 -1.4996151 -1.4987684 -1.4985709 -1.4969301 -1.4967141 -0.1312458 -0.0686829 0.0305551 0.0347857 0.2530786 0.2800881 0.3157150 0.3435670 0.3576017 0.3989180 0.4145794 0.4308462 0.4769750 0.4836294 0.4965118 0.5034172 0.5331243 0.5572376 0.6567329 0.6602848 0.6812100 0.7171985 0.7510585 0.8172424 0.8491569 0.8966796 0.9857713 1.0507310 1.0864150 1.1245803 1.1471644 1.2041159 1.2272286 1.2660649 1.3004767 1.3272810 1.3366279 1.3902747 1.4401132 1.4729031 1.4949402 1.5526921 1.6128553 1.6800902 1.7538011 1.8024635 1.8334848 1.9367343 1.9673599 1.9770202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.42222 2251 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142203 -6.5141945 -6.5141922 -6.5119778 -6.5119761 -6.5116672 -6.5116642 -6.5045797 -6.5045714 -6.5044890 -6.5044764 -5.7618629 -5.7618620 -3.3048517 -3.3048490 -3.2771363 -3.2771356 -3.2564276 -3.2564265 -1.5116314 -1.5114859 -1.5107863 -1.5106511 -1.5077553 -1.5076222 -1.5046333 -1.5045500 -1.5042655 -1.5041107 -1.5022664 -1.5021345 -1.5016346 -1.5015525 -1.4995559 -1.4994495 -1.4987236 -1.4985695 -1.4969180 -1.4967470 -0.1162050 -0.0627891 0.0378147 0.0399216 0.2468784 0.2730721 0.3046090 0.3368974 0.3560580 0.4031145 0.4127882 0.4270833 0.4717037 0.4826344 0.4942833 0.5011117 0.5345606 0.5554894 0.6571822 0.6603236 0.6839498 0.7116025 0.7472187 0.8065351 0.8582755 0.9023072 0.9887592 1.0443391 1.0824813 1.1202438 1.1397828 1.2085120 1.2388389 1.2684301 1.2840286 1.3310718 1.3369799 1.3731216 1.4264366 1.4551054 1.4716010 1.5317203 1.6246137 1.6925013 1.7376509 1.7907469 1.8476574 1.9490151 1.9785452 1.9899400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2984.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.44444 2252 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142251 -6.5141976 -6.5141959 -6.5119759 -6.5119734 -6.5116665 -6.5116640 -6.5045781 -6.5045723 -6.5044858 -6.5044769 -5.7618608 -5.7618602 -3.3048859 -3.3048845 -3.2771328 -3.2771325 -3.2564245 -3.2564239 -1.5116677 -1.5115381 -1.5106857 -1.5105631 -1.5078081 -1.5077041 -1.5046826 -1.5046001 -1.5043266 -1.5042209 -1.5022361 -1.5021104 -1.5013788 -1.5013298 -1.4993841 -1.4993194 -1.4986931 -1.4985755 -1.4968585 -1.4967498 -0.1016234 -0.0601804 0.0421802 0.0446448 0.2455793 0.2683560 0.2924534 0.3174051 0.3691601 0.4068553 0.4122911 0.4233580 0.4674706 0.4799762 0.4934706 0.4989380 0.5367061 0.5529327 0.6577940 0.6603521 0.6868163 0.7061608 0.7473158 0.7943571 0.8682718 0.9045735 0.9975353 1.0396541 1.0761139 1.0980508 1.1528007 1.2151010 1.2461310 1.2637989 1.2766600 1.3322754 1.3378635 1.3636494 1.4161173 1.4451825 1.4495451 1.5110255 1.6380816 1.7051941 1.7212997 1.7779544 1.8625582 1.9380398 1.9882491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.46667 2253 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142312 -6.5142281 -6.5141998 -6.5141988 -6.5119746 -6.5119734 -6.5116660 -6.5116645 -6.5045778 -6.5045726 -6.5044828 -6.5044768 -5.7618593 -5.7618591 -3.3049091 -3.3049087 -3.2771306 -3.2771303 -3.2564222 -3.2564220 -1.5116953 -1.5115952 -1.5106237 -1.5105020 -1.5078543 -1.5077706 -1.5046962 -1.5046578 -1.5043628 -1.5042985 -1.5022207 -1.5021050 -1.5012051 -1.5011780 -1.4992688 -1.4992339 -1.4986616 -1.4985851 -1.4968320 -1.4967360 -0.0880594 -0.0615873 0.0448979 0.0478257 0.2481969 0.2674898 0.2815372 0.2999112 0.3814960 0.4089590 0.4124800 0.4188207 0.4658883 0.4759333 0.4936936 0.4970937 0.5393357 0.5498405 0.6583537 0.6603688 0.6896467 0.7011847 0.7514754 0.7818459 0.8781549 0.9032095 1.0104896 1.0374379 1.0687226 1.0768114 1.1687966 1.2170637 1.2421172 1.2611348 1.2821890 1.3223678 1.3403738 1.3664809 1.4064103 1.4294079 1.4469443 1.4915693 1.6523918 1.7036906 1.7194485 1.7647730 1.8777480 1.9238360 1.9984854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 691 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 691 4 allocate phsc 0.0 MB dimensions 691 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5498.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3142.280 Mflops Seclr4(Backtransform (CPU)) : 0.010 1050.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.04545 0.48889 2254 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142297 -6.5142291 -6.5142001 -6.5141999 -6.5119740 -6.5119726 -6.5116648 -6.5116635 -6.5045757 -6.5045715 -6.5044814 -6.5044753 -5.7618585 -5.7618585 -3.3049206 -3.3049205 -3.2771293 -3.2771290 -3.2564209 -3.2564205 -1.5116981 -1.5116308 -1.5105767 -1.5104666 -1.5078309 -1.5078064 -1.5046645 -1.5046569 -1.5043583 -1.5043361 -1.5021953 -1.5020949 -1.5011075 -1.5010965 -1.4992027 -1.4991775 -1.4986135 -1.4985884 -1.4968066 -1.4967508 -0.0762622 -0.0671258 0.0465950 0.0490346 0.2519154 0.2709972 0.2741453 0.2863473 0.3908330 0.4096268 0.4120564 0.4145263 0.4675441 0.4714096 0.4944643 0.4956245 0.5420866 0.5467819 0.6586922 0.6603680 0.6925222 0.6970497 0.7588821 0.7702455 0.8862591 0.8994134 1.0238683 1.0379572 1.0554692 1.0669716 1.1859645 1.2048414 1.2466210 1.2558025 1.2931398 1.3098869 1.3410384 1.3743301 1.4013468 1.4134784 1.4565723 1.4745512 1.6659434 1.6893718 1.7309350 1.7529544 1.8932153 1.9087099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.00000 2255 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140815 -6.5140646 -6.5140575 -6.5119916 -6.5119823 -6.5116777 -6.5116735 -6.5045873 -6.5045793 -6.5045421 -6.5044819 -5.7619285 -5.7619255 -3.3037088 -3.3037024 -3.2772436 -3.2772407 -3.2565235 -3.2565223 -1.5163609 -1.5160274 -1.5102626 -1.5100688 -1.5086864 -1.5080218 -1.5055337 -1.5051077 -1.5037926 -1.5034640 -1.5025660 -1.5020297 -1.5019734 -1.5019692 -1.5012471 -1.5010785 -1.4994144 -1.4991352 -1.4968535 -1.4965162 -0.2869927 -0.1928617 -0.1049288 -0.0764783 0.1885392 0.2265315 0.3197557 0.4564505 0.4767980 0.4963442 0.5025446 0.5043613 0.5050320 0.5127995 0.5283772 0.5335793 0.5536844 0.5663097 0.7481469 0.7787249 0.8075163 0.8372672 0.9115856 0.9373725 0.9715251 1.0074403 1.0130418 1.0871217 1.1096571 1.1459966 1.1957879 1.2118612 1.3027202 1.3770730 1.4009246 1.4271616 1.4406490 1.4455803 1.4875403 1.5471680 1.5569108 1.5928836 1.6842495 1.7081894 1.7276982 1.7293041 1.7935987 1.8077121 1.8310740 1.8655824 1.8762803 1.8864515 1.9361598 1.9429692 1.9680905 1.9892781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.02222 2256 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140847 -6.5140659 -6.5140577 -6.5119926 -6.5119851 -6.5116774 -6.5116722 -6.5045875 -6.5045798 -6.5045410 -6.5044833 -5.7619282 -5.7619252 -3.3037150 -3.3037087 -3.2772431 -3.2772406 -3.2565231 -3.2565220 -1.5163052 -1.5160171 -1.5102589 -1.5100436 -1.5087236 -1.5080556 -1.5055223 -1.5051014 -1.5037769 -1.5034556 -1.5025860 -1.5020558 -1.5020105 -1.5019487 -1.5012849 -1.5011032 -1.4993908 -1.4991227 -1.4968594 -1.4965391 -0.2864718 -0.1923887 -0.1044443 -0.0760191 0.1890598 0.2269999 0.3200627 0.4565265 0.4762292 0.4964534 0.5014313 0.5042016 0.5058581 0.5123769 0.5285390 0.5336405 0.5535886 0.5670214 0.7479841 0.7786601 0.8031859 0.8374037 0.9112705 0.9296847 0.9666695 1.0065940 1.0095081 1.0880981 1.1104751 1.1525172 1.1980137 1.2171475 1.3066023 1.3592271 1.4043677 1.4245189 1.4400789 1.4459586 1.5028956 1.5325662 1.5705558 1.6040863 1.6828588 1.7018121 1.7189410 1.7294127 1.7792037 1.8216180 1.8300914 1.8585808 1.8840878 1.8877406 1.9332467 1.9456810 1.9588525 1.9962964 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)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.09091 0.04444 2257 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5140861 -6.5140687 -6.5140601 -6.5119927 -6.5119825 -6.5116780 -6.5116756 -6.5045890 -6.5045781 -6.5045410 -6.5044842 -5.7619272 -5.7619243 -3.3037320 -3.3037269 -3.2772418 -3.2772393 -3.2565215 -3.2565207 -1.5162055 -1.5158932 -1.5101308 -1.5099339 -1.5087726 -1.5080898 -1.5056254 -1.5051289 -1.5037467 -1.5034214 -1.5025850 -1.5020559 -1.5020376 -1.5019586 -1.5013016 -1.5011459 -1.4993961 -1.4991207 -1.4968670 -1.4965408 -0.2849097 -0.1909714 -0.1029923 -0.0746428 0.1906202 0.2284005 0.3209757 0.4567377 0.4746294 0.4961274 0.5002058 0.5033142 0.5072120 0.5112437 0.5289431 0.5337925 0.5532064 0.5690797 0.7471079 0.7777549 0.7925427 0.8377089 0.9091211 0.9107885 0.9539021 0.9893659 1.0135645 1.0905120 1.1124057 1.1705192 1.2018112 1.2343742 1.3130378 1.3289588 1.3982897 1.4170490 1.4428163 1.4512177 1.5196599 1.5450016 1.5771446 1.6293614 1.6723836 1.6926580 1.7123027 1.7185432 1.7555294 1.8234099 1.8366975 1.8582095 1.8787771 1.8946700 1.9280815 1.9473894 1.9613777 1.9911328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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= 0.33333 0.09091 0.06667 2258 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140905 -6.5140725 -6.5140696 -6.5119945 -6.5119871 -6.5116780 -6.5116753 -6.5045887 -6.5045798 -6.5045404 -6.5044851 -5.7619256 -5.7619227 -3.3037613 -3.3037570 -3.2772392 -3.2772369 -3.2565193 -3.2565185 -1.5160499 -1.5156995 -1.5099449 -1.5097692 -1.5089161 -1.5082490 -1.5056612 -1.5052012 -1.5036990 -1.5033665 -1.5025755 -1.5021340 -1.5020806 -1.5019496 -1.5013912 -1.5012413 -1.4993902 -1.4991140 -1.4968976 -1.4965672 -0.2823086 -0.1886140 -0.1005764 -0.0723557 0.1932148 0.2307216 0.3224727 0.4570268 0.4722371 0.4943410 0.5002618 0.5017968 0.5083370 0.5096917 0.5293751 0.5339651 0.5523646 0.5721879 0.7434969 0.7715577 0.7847994 0.8380027 0.8839929 0.9050036 0.9381256 0.9649969 1.0176344 1.0936116 1.1148275 1.1937619 1.2087890 1.2604783 1.2932082 1.3144899 1.3910182 1.4061166 1.4478889 1.4609365 1.5406485 1.5706042 1.5833390 1.6402403 1.6675259 1.6872768 1.6951154 1.7219687 1.7302842 1.8081623 1.8308233 1.8607479 1.8821805 1.8905284 1.9253005 1.9486768 1.9715229 1.9955474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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)) : 0.170 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= 0.33333 0.09091 0.08889 2259 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140943 -6.5140769 -6.5140761 -6.5119938 -6.5119869 -6.5116774 -6.5116753 -6.5045875 -6.5045797 -6.5045386 -6.5044850 -5.7619233 -5.7619205 -3.3038007 -3.3037968 -3.2772355 -3.2772333 -3.2565159 -3.2565152 -1.5158261 -1.5154709 -1.5096900 -1.5095052 -1.5089891 -1.5083647 -1.5057489 -1.5052842 -1.5036326 -1.5032946 -1.5025584 -1.5021742 -1.5021657 -1.5019201 -1.5014873 -1.5013454 -1.4993719 -1.4990930 -1.4969002 -1.4965679 -0.2786721 -0.1853240 -0.0972032 -0.0691656 0.1968350 0.2339407 0.3245156 0.4572713 0.4692985 0.4918431 0.4995460 0.5007751 0.5078215 0.5091635 0.5295924 0.5340897 0.5509982 0.5758275 0.7322415 0.7640375 0.7836215 0.8378855 0.8558172 0.8909913 0.9273785 0.9366640 1.0213034 1.0970238 1.1175312 1.2029975 1.2332869 1.2621328 1.2842919 1.3063592 1.3718878 1.4085092 1.4588815 1.4829901 1.5521821 1.5794418 1.6025051 1.6393341 1.6548291 1.6847146 1.6965443 1.7083366 1.7363665 1.7901244 1.8202486 1.8356854 1.8868087 1.8975759 1.9177637 1.9534176 1.9758208 1.9800560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.09091 0.11111 2260 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5141033 -6.5140822 -6.5140794 -6.5119932 -6.5119892 -6.5116763 -6.5116752 -6.5045870 -6.5045786 -6.5045395 -6.5044870 -5.7619205 -5.7619178 -3.3038503 -3.3038463 -3.2772307 -3.2772293 -3.2565120 -3.2565108 -1.5155438 -1.5151984 -1.5093363 -1.5092945 -1.5089787 -1.5084835 -1.5058291 -1.5053717 -1.5035387 -1.5032221 -1.5025316 -1.5023065 -1.5022424 -1.5019129 -1.5016254 -1.5014521 -1.4993350 -1.4990687 -1.4969337 -1.4966078 -0.2740054 -0.1811128 -0.0928828 -0.0650866 0.2014683 0.2380250 0.3270470 0.4571738 0.4661560 0.4892887 0.4965530 0.5006330 0.5056103 0.5094398 0.5293410 0.5341170 0.5492894 0.5793367 0.7143175 0.7620528 0.7829759 0.8259009 0.8393092 0.8686652 0.9066941 0.9232180 1.0247041 1.1004888 1.1204101 1.2042081 1.2300121 1.2552117 1.2873775 1.3247781 1.3476701 1.4227263 1.4762924 1.5076904 1.5427156 1.5791516 1.6242242 1.6298237 1.6510436 1.6770118 1.7017268 1.7033950 1.7578371 1.7797340 1.8021238 1.8134674 1.8818742 1.8927640 1.9138906 1.9500745 1.9681538 1.9834116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.09091 0.13333 2261 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5141099 -6.5140937 -6.5140829 -6.5119925 -6.5119869 -6.5116751 -6.5116723 -6.5045814 -6.5045789 -6.5045374 -6.5044876 -5.7619171 -5.7619145 -3.3039093 -3.3039048 -3.2772251 -3.2772239 -3.2565068 -3.2565058 -1.5152173 -1.5148621 -1.5093716 -1.5089646 -1.5086509 -1.5085885 -1.5059479 -1.5054769 -1.5034428 -1.5031089 -1.5025456 -1.5024062 -1.5022830 -1.5018477 -1.5017118 -1.5015927 -1.4993106 -1.4990270 -1.4969366 -1.4966081 -0.2683160 -0.1759964 -0.0876286 -0.0601380 0.2070970 0.2429270 0.3299919 0.4560082 0.4635513 0.4867865 0.4920889 0.4996296 0.5022519 0.5092991 0.5285686 0.5339631 0.5477469 0.5819457 0.6959077 0.7623341 0.7794623 0.8011444 0.8373680 0.8450113 0.8774853 0.9212240 1.0279585 1.1034737 1.1232797 1.1947628 1.2123471 1.2383805 1.3021934 1.3238500 1.3679756 1.4324087 1.4991896 1.5182194 1.5276290 1.5863057 1.6081893 1.6305348 1.6580946 1.6729815 1.7067180 1.7109640 1.7728393 1.7782535 1.7871747 1.8010613 1.8668717 1.8939356 1.9091507 1.9265389 1.9781340 1.9900485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.09091 0.15556 2262 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141216 -6.5141147 -6.5141001 -6.5140929 -6.5119924 -6.5119887 -6.5116726 -6.5116718 -6.5045809 -6.5045782 -6.5045330 -6.5044874 -5.7619133 -5.7619108 -3.3039758 -3.3039713 -3.2772185 -3.2772176 -3.2565010 -3.2565004 -1.5147673 -1.5145272 -1.5095574 -1.5089594 -1.5082983 -1.5082279 -1.5060811 -1.5055756 -1.5033429 -1.5030487 -1.5026121 -1.5025351 -1.5022157 -1.5018986 -1.5017730 -1.5017478 -1.4992783 -1.4989825 -1.4969469 -1.4966112 -0.2616136 -0.1699960 -0.0814607 -0.0543467 0.2136982 0.2485803 0.3332498 0.4529524 0.4622627 0.4830545 0.4854478 0.4975529 0.4979732 0.5088623 0.5276264 0.5333936 0.5469204 0.5828028 0.6802396 0.7614327 0.7680628 0.7836834 0.8238160 0.8328051 0.8544935 0.9193080 1.0310713 1.1046066 1.1257916 1.1765397 1.1980812 1.2251985 1.2747231 1.3663595 1.3857941 1.4411624 1.4988518 1.5149808 1.5282062 1.5923502 1.6108334 1.6248450 1.6468184 1.6820939 1.7093364 1.7221700 1.7596620 1.7730893 1.7904562 1.8238490 1.8469802 1.8992840 1.9025625 1.9110323 1.9857348 1.9974472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.17778 2263 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141289 -6.5141188 -6.5141073 -6.5141015 -6.5119905 -6.5119878 -6.5116719 -6.5116705 -6.5045794 -6.5045767 -6.5045295 -6.5044867 -5.7619090 -5.7619067 -3.3040483 -3.3040447 -3.2772115 -3.2772107 -3.2564946 -3.2564941 -1.5143570 -1.5141599 -1.5097222 -1.5091074 -1.5077872 -1.5077037 -1.5062087 -1.5057108 -1.5032611 -1.5030338 -1.5027369 -1.5025907 -1.5020977 -1.5020426 -1.5018805 -1.5016901 -1.4992398 -1.4989356 -1.4969500 -1.4966171 -0.2539113 -0.1631402 -0.0744030 -0.0477496 0.2212429 0.2548910 0.3366934 0.4483866 0.4614459 0.4707547 0.4818255 0.4929966 0.4957708 0.5080349 0.5267614 0.5320631 0.5469920 0.5811067 0.6684908 0.7490654 0.7557926 0.7750331 0.8030198 0.8248450 0.8453556 0.9165143 1.0339170 1.1014060 1.1274694 1.1638937 1.1804783 1.2096589 1.2594224 1.3811607 1.4136463 1.4455135 1.4782368 1.5108461 1.5376838 1.5864416 1.6247874 1.6265178 1.6420800 1.6870285 1.7154346 1.7203605 1.7397403 1.7814632 1.7939729 1.8392017 1.8569121 1.8812928 1.9012002 1.9196823 1.9923059 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) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.09091 0.20000 2264 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141374 -6.5141268 -6.5141150 -6.5141138 -6.5119885 -6.5119867 -6.5116699 -6.5116689 -6.5045772 -6.5045720 -6.5045259 -6.5044863 -5.7619043 -5.7619024 -3.3041259 -3.3041240 -3.2772039 -3.2772034 -3.2564874 -3.2564872 -1.5139885 -1.5137927 -1.5099142 -1.5093028 -1.5072312 -1.5071521 -1.5063723 -1.5058357 -1.5032448 -1.5030691 -1.5028662 -1.5025855 -1.5021859 -1.5020228 -1.5019301 -1.5015875 -1.4991997 -1.4988334 -1.4969329 -1.4966203 -0.2452261 -0.1554669 -0.0664893 -0.0403969 0.2296927 0.2617247 0.3401610 0.4421917 0.4512416 0.4629958 0.4779178 0.4886985 0.4931450 0.5067568 0.5257341 0.5296966 0.5477965 0.5765016 0.6606375 0.7341046 0.7387947 0.7711052 0.7823372 0.8232765 0.8420282 0.9121891 1.0362326 1.0930904 1.1270789 1.1597141 1.1666806 1.1844460 1.2583922 1.3673767 1.4358165 1.4443056 1.4655993 1.5087502 1.5395540 1.5872936 1.6147712 1.6362855 1.6499962 1.6936479 1.7097782 1.7246826 1.7354087 1.7765441 1.7987654 1.8473626 1.8656112 1.8956986 1.9070568 1.9302951 1.9984572 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)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.22222 2265 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141468 -6.5141346 -6.5141262 -6.5141208 -6.5119874 -6.5119862 -6.5116694 -6.5116678 -6.5045753 -6.5045720 -6.5045218 -6.5044851 -5.7618996 -5.7618978 -3.3042075 -3.3042063 -3.2771964 -3.2771956 -3.2564805 -3.2564799 -1.5135707 -1.5134142 -1.5101081 -1.5095341 -1.5067484 -1.5065688 -1.5064117 -1.5059565 -1.5033412 -1.5031454 -1.5029313 -1.5025450 -1.5024454 -1.5021010 -1.5017591 -1.5014487 -1.4991445 -1.4987908 -1.4969365 -1.4966288 -0.2355797 -0.1470263 -0.0577641 -0.0323570 0.2389957 0.2688833 0.3434478 0.4261857 0.4394769 0.4622410 0.4726408 0.4842026 0.4895163 0.5053939 0.5240339 0.5262980 0.5490602 0.5695281 0.6560620 0.7153211 0.7291137 0.7514096 0.7802875 0.8255604 0.8395470 0.9058883 1.0376676 1.0831253 1.1221330 1.1551580 1.1612630 1.1625673 1.2634591 1.3475387 1.4178380 1.4220621 1.4878741 1.5117839 1.5301944 1.5929795 1.6139016 1.6377060 1.6468070 1.6950051 1.7156923 1.7233663 1.7401060 1.7833107 1.8105104 1.8283547 1.8883903 1.9052421 1.9380411 1.9515770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.09091 0.24444 2266 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141567 -6.5141393 -6.5141309 -6.5141294 -6.5119852 -6.5119836 -6.5116689 -6.5116660 -6.5045768 -6.5045692 -6.5045172 -6.5044850 -5.7618947 -5.7618931 -3.3042913 -3.3042898 -3.2771885 -3.2771875 -3.2564738 -3.2564728 -1.5131429 -1.5130389 -1.5102923 -1.5097242 -1.5067821 -1.5061979 -1.5058529 -1.5057877 -1.5034734 -1.5033059 -1.5029941 -1.5026145 -1.5025235 -1.5021591 -1.5015253 -1.5012660 -1.4991147 -1.4987282 -1.4969176 -1.4966764 -0.2250008 -0.1378855 -0.0482863 -0.0237232 0.2490747 0.2760642 0.3462890 0.4024311 0.4327493 0.4604987 0.4658379 0.4792349 0.4843855 0.5046091 0.5205295 0.5227633 0.5505031 0.5615649 0.6539679 0.6973935 0.7247010 0.7309026 0.7822563 0.8287925 0.8380410 0.8975285 1.0379867 1.0747128 1.1125553 1.1305307 1.1618837 1.1673976 1.2706462 1.3259077 1.3910585 1.4002310 1.4801782 1.5018915 1.5496805 1.5800895 1.6210247 1.6323284 1.6496894 1.6968868 1.7046413 1.7314175 1.7568994 1.7928224 1.8170878 1.8419772 1.8784138 1.9495735 1.9524047 1.9892735 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.26667 2267 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141668 -6.5141492 -6.5141365 -6.5141349 -6.5119842 -6.5119799 -6.5116681 -6.5116653 -6.5045765 -6.5045675 -6.5045120 -6.5044833 -5.7618899 -5.7618883 -3.3043762 -3.3043736 -3.2771805 -3.2771793 -3.2564666 -3.2564655 -1.5127771 -1.5126540 -1.5104710 -1.5099300 -1.5069518 -1.5063280 -1.5052075 -1.5051644 -1.5036203 -1.5034663 -1.5030738 -1.5028278 -1.5024606 -1.5021564 -1.5012800 -1.5010651 -1.4990524 -1.4986744 -1.4969164 -1.4966833 -0.2135259 -0.1281356 -0.0381354 -0.0146225 0.2597917 0.2827966 0.3483253 0.3777106 0.4258890 0.4538640 0.4592697 0.4737041 0.4790195 0.5046251 0.5149895 0.5194472 0.5513026 0.5546746 0.6536248 0.6829009 0.7117679 0.7253548 0.7833159 0.8297952 0.8402507 0.8876075 1.0375104 1.0673678 1.0971911 1.1153869 1.1648811 1.1751119 1.2782013 1.3043680 1.3649475 1.3785945 1.4529046 1.5013180 1.5377417 1.5778046 1.6128501 1.6384717 1.6538382 1.6809448 1.7243187 1.7392265 1.7650105 1.7971530 1.8395191 1.8667756 1.8774948 1.9690565 1.9917950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.28889 2268 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141739 -6.5141592 -6.5141479 -6.5141453 -6.5119814 -6.5119782 -6.5116672 -6.5116614 -6.5045770 -6.5045646 -6.5045068 -6.5044818 -5.7618850 -5.7618837 -3.3044586 -3.3044580 -3.2771724 -3.2771713 -3.2564590 -3.2564586 -1.5123992 -1.5122747 -1.5106209 -1.5101951 -1.5070800 -1.5065428 -1.5046385 -1.5046014 -1.5037450 -1.5036529 -1.5032276 -1.5029919 -1.5024152 -1.5021329 -1.5009930 -1.5008230 -1.4989920 -1.4986586 -1.4968996 -1.4966728 -0.2012035 -0.1178999 -0.0274179 -0.0052305 0.2708036 0.2883765 0.3483435 0.3545534 0.4185336 0.4418259 0.4524965 0.4662150 0.4765417 0.5049999 0.5088461 0.5156553 0.5467514 0.5542720 0.6543981 0.6723010 0.6980304 0.7260646 0.7822235 0.8290475 0.8457526 0.8774320 1.0367290 1.0558995 1.0843491 1.1089143 1.1680309 1.1843740 1.2803690 1.2872105 1.3436079 1.3581134 1.4239404 1.4914249 1.5286177 1.5561870 1.5945007 1.6382702 1.6564552 1.6953412 1.7173408 1.7599714 1.7823228 1.8058158 1.8512836 1.8831772 1.9090107 1.9862747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.31111 2269 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141888 -6.5141788 -6.5141635 -6.5141572 -6.5119837 -6.5119787 -6.5116680 -6.5116637 -6.5045803 -6.5045658 -6.5045038 -6.5044822 -5.7618806 -5.7618793 -3.3045411 -3.3045390 -3.2771651 -3.2771645 -3.2564527 -3.2564522 -1.5121198 -1.5119748 -1.5108416 -1.5104513 -1.5072645 -1.5068078 -1.5043154 -1.5041165 -1.5039226 -1.5036513 -1.5034182 -1.5031935 -1.5023843 -1.5021181 -1.5007669 -1.5005800 -1.4989464 -1.4986493 -1.4969349 -1.4967014 -0.1880978 -0.1073501 -0.0162789 0.0042176 0.2805372 0.2924075 0.3314048 0.3492026 0.4111106 0.4272443 0.4442812 0.4572290 0.4765584 0.5018885 0.5063214 0.5114973 0.5417800 0.5555229 0.6556966 0.6653452 0.6882443 0.7269189 0.7786520 0.8284243 0.8511164 0.8698720 1.0314420 1.0440145 1.0798673 1.1057391 1.1705398 1.1945687 1.2598495 1.2881040 1.3307463 1.3408689 1.3957254 1.4704391 1.5301068 1.5320478 1.5721029 1.6127137 1.6660634 1.6894131 1.7429554 1.7706043 1.7965613 1.8265634 1.8523749 1.9257841 1.9335948 1.9937650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.33333 2270 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141975 -6.5141865 -6.5141706 -6.5141620 -6.5119811 -6.5119769 -6.5116674 -6.5116624 -6.5045794 -6.5045638 -6.5044995 -6.5044800 -5.7618762 -5.7618750 -3.3046179 -3.3046148 -3.2771577 -3.2771573 -3.2564463 -3.2564454 -1.5118519 -1.5117022 -1.5109514 -1.5106237 -1.5073994 -1.5069907 -1.5042571 -1.5040594 -1.5038418 -1.5034824 -1.5033047 -1.5031417 -1.5023202 -1.5020770 -1.5004964 -1.5003089 -1.4988803 -1.4986227 -1.4969275 -1.4966977 -0.1742922 -0.0967241 -0.0049149 0.0134091 0.2814357 0.2985377 0.3157656 0.3462062 0.4049011 0.4109589 0.4355701 0.4485758 0.4775555 0.4962546 0.5063244 0.5075182 0.5380013 0.5565927 0.6567270 0.6616249 0.6823505 0.7266522 0.7732127 0.8272946 0.8519157 0.8704870 1.0160935 1.0432676 1.0782294 1.1047284 1.1721716 1.2051031 1.2366377 1.2856544 1.3222254 1.3329942 1.3700263 1.4472166 1.5052963 1.5375334 1.5495620 1.5864762 1.6647489 1.6767679 1.7636664 1.7966000 1.8032744 1.8242713 1.8937837 1.9505472 1.9655778 1.9983209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.35556 2271 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142062 -6.5142033 -6.5141738 -6.5141726 -6.5119811 -6.5119770 -6.5116681 -6.5116649 -6.5045791 -6.5045660 -6.5044967 -6.5044797 -5.7618722 -5.7618711 -3.3046879 -3.3046860 -3.2771513 -3.2771509 -3.2564404 -3.2564398 -1.5116655 -1.5114884 -1.5110285 -1.5107905 -1.5075705 -1.5072353 -1.5043679 -1.5042063 -1.5039243 -1.5036971 -1.5028056 -1.5027655 -1.5022889 -1.5020651 -1.5002540 -1.5000693 -1.4988432 -1.4985710 -1.4969306 -1.4967309 -0.1598998 -0.0863621 0.0064067 0.0219512 0.2712582 0.2997130 0.3147147 0.3407655 0.3931703 0.4015721 0.4276027 0.4414311 0.4786761 0.4911031 0.5030232 0.5064805 0.5354620 0.5572467 0.6566834 0.6606687 0.6800147 0.7246744 0.7667232 0.8245830 0.8503510 0.8777663 1.0020985 1.0441160 1.0774812 1.1054903 1.1724762 1.2101051 1.2188311 1.2817966 1.3126233 1.3301355 1.3531960 1.4252927 1.4812406 1.5233165 1.5469823 1.5625180 1.6413310 1.6860490 1.7600957 1.8015789 1.8194235 1.8506750 1.9416443 1.9642481 1.9791178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.37778 2272 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142117 -6.5142088 -6.5141829 -6.5141780 -6.5119798 -6.5119777 -6.5116662 -6.5116635 -6.5045789 -6.5045659 -6.5044938 -6.5044758 -5.7618686 -5.7618674 -3.3047512 -3.3047489 -3.2771454 -3.2771446 -3.2564349 -3.2564343 -1.5115999 -1.5113561 -1.5110425 -1.5108118 -1.5076019 -1.5073780 -1.5044570 -1.5043443 -1.5040431 -1.5038020 -1.5024512 -1.5023822 -1.5021870 -1.5019894 -1.5000011 -1.4998180 -1.4987800 -1.4985447 -1.4969454 -1.4966955 -0.1450745 -0.0767441 0.0173271 0.0294054 0.2582632 0.2919933 0.3217926 0.3358767 0.3742853 0.4018313 0.4216518 0.4358745 0.4789562 0.4867503 0.4993494 0.5053477 0.5342292 0.5573087 0.6564183 0.6607414 0.6805560 0.7212218 0.7598884 0.8200437 0.8507202 0.8865216 0.9930673 1.0423667 1.0789418 1.1072810 1.1677662 1.1933694 1.2275277 1.2782699 1.3007631 1.3227502 1.3516463 1.4070003 1.4596488 1.5006614 1.5324887 1.5608710 1.6185027 1.6965015 1.7474663 1.7999644 1.8286260 1.8960680 1.9699942 1.9778781 1.9925016 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)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.40000 2273 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142130 -6.5141880 -6.5141837 -6.5119783 -6.5119756 -6.5116660 -6.5116633 -6.5045784 -6.5045669 -6.5044907 -6.5044769 -5.7618655 -5.7618644 -3.3048066 -3.3048030 -3.2771404 -3.2771397 -3.2564312 -3.2564297 -1.5116334 -1.5113590 -1.5109449 -1.5106907 -1.5076929 -1.5074950 -1.5045522 -1.5044614 -1.5041309 -1.5039513 -1.5023389 -1.5021499 -1.5019076 -1.5017979 -1.4997318 -1.4996107 -1.4987638 -1.4985365 -1.4968893 -1.4967208 -0.1300281 -0.0685358 0.0273800 0.0353981 0.2473766 0.2834275 0.3147918 0.3436814 0.3550166 0.4048149 0.4181334 0.4315964 0.4767335 0.4841219 0.4962939 0.5035032 0.5342443 0.5566297 0.6566032 0.6608717 0.6828622 0.7170479 0.7536264 0.8133391 0.8536950 0.8946068 0.9901282 1.0373642 1.0827718 1.1095942 1.1507325 1.1887004 1.2375556 1.2700891 1.2892436 1.3220794 1.3516218 1.3946793 1.4423124 1.4794984 1.5089691 1.5664726 1.6004338 1.7074968 1.7308307 1.7970019 1.8404981 1.9363787 1.9681854 1.9849753 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)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.42222 2274 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142191 -6.5141944 -6.5141895 -6.5119775 -6.5119734 -6.5116653 -6.5116622 -6.5045780 -6.5045671 -6.5044896 -6.5044764 -5.7618628 -5.7618620 -3.3048512 -3.3048488 -3.2771361 -3.2771355 -3.2564272 -3.2564260 -1.5116275 -1.5114494 -1.5108253 -1.5105892 -1.5077361 -1.5075911 -1.5046182 -1.5045318 -1.5042384 -1.5041187 -1.5022975 -1.5020696 -1.5016170 -1.5015268 -1.4995273 -1.4994429 -1.4987168 -1.4985331 -1.4968711 -1.4967472 -0.1150527 -0.0626016 0.0359728 0.0398343 0.2404282 0.2759713 0.3018786 0.3355783 0.3566038 0.4084600 0.4168670 0.4284123 0.4723743 0.4823079 0.4943502 0.5013298 0.5352896 0.5551491 0.6571125 0.6610261 0.6858749 0.7127606 0.7493552 0.8042072 0.8591620 0.9005859 0.9933021 1.0312202 1.0857814 1.1121079 1.1303456 1.1912656 1.2462243 1.2540648 1.2865652 1.3247341 1.3488689 1.3874223 1.4307605 1.4626500 1.4864693 1.5583816 1.5984213 1.7127220 1.7188803 1.7923192 1.8538715 1.9478469 1.9804586 1.9951465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.44444 2275 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142243 -6.5141973 -6.5141957 -6.5119756 -6.5119730 -6.5116660 -6.5116633 -6.5045780 -6.5045679 -6.5044882 -6.5044757 -5.7618607 -5.7618602 -3.3048857 -3.3048846 -3.2771327 -3.2771324 -3.2564240 -3.2564238 -1.5116875 -1.5115065 -1.5107263 -1.5105088 -1.5078182 -1.5077074 -1.5046721 -1.5046177 -1.5043237 -1.5042297 -1.5022588 -1.5020509 -1.5013713 -1.5013085 -1.4993803 -1.4993184 -1.4986792 -1.4985451 -1.4968549 -1.4967521 -0.1005586 -0.0598914 0.0419210 0.0435708 0.2377829 0.2712171 0.2887030 0.3175718 0.3692046 0.4106510 0.4172279 0.4262595 0.4682433 0.4794663 0.4937187 0.4992185 0.5370754 0.5529521 0.6577105 0.6612207 0.6889085 0.7085155 0.7485288 0.7932555 0.8663665 0.9034252 1.0014351 1.0264672 1.0852928 1.1000914 1.1286577 1.1938076 1.2361905 1.2573334 1.2835782 1.3286117 1.3461446 1.3833039 1.4205513 1.4539984 1.4683449 1.5398705 1.6088288 1.6945473 1.7301742 1.7858969 1.8680696 1.9387808 1.9888770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2797.520 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.46667 2276 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142281 -6.5142005 -6.5141986 -6.5119773 -6.5119732 -6.5116658 -6.5116636 -6.5045780 -6.5045688 -6.5044877 -6.5044756 -5.7618594 -5.7618590 -3.3049094 -3.3049083 -3.2771305 -3.2771303 -3.2564222 -3.2564220 -1.5117221 -1.5115969 -1.5106662 -1.5104538 -1.5078494 -1.5077812 -1.5047145 -1.5046807 -1.5043719 -1.5043087 -1.5022480 -1.5020422 -1.5012058 -1.5011583 -1.4992779 -1.4992330 -1.4986461 -1.4985547 -1.4968401 -1.4968081 -0.0871109 -0.0611376 0.0442689 0.0475831 0.2386677 0.2695860 0.2781972 0.3015213 0.3804493 0.4112274 0.4174610 0.4246610 0.4663605 0.4755626 0.4939891 0.4973966 0.5392865 0.5503429 0.6582119 0.6614025 0.6917529 0.7043886 0.7517387 0.7816939 0.8739902 0.9030116 1.0109465 1.0265494 1.0781742 1.0834774 1.1409459 1.1882663 1.2318611 1.2596168 1.2818708 1.3304988 1.3457338 1.3839656 1.4098402 1.4404785 1.4692601 1.5201009 1.6223722 1.6769798 1.7410636 1.7781874 1.8827435 1.9261883 1.9944530 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.09091 0.48889 2277 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142304 -6.5142296 -6.5142014 -6.5142001 -6.5119761 -6.5119741 -6.5116645 -6.5116644 -6.5045784 -6.5045686 -6.5044855 -6.5044761 -5.7618586 -5.7618585 -3.3049209 -3.3049207 -3.2771294 -3.2771293 -3.2564210 -3.2564210 -1.5117455 -1.5116219 -1.5106339 -1.5104227 -1.5078392 -1.5078209 -1.5047088 -1.5046812 -1.5043850 -1.5043634 -1.5022421 -1.5020445 -1.5011215 -1.5010813 -1.4992130 -1.4991809 -1.4986300 -1.4985721 -1.4968242 -1.4967767 -0.0754720 -0.0664794 0.0453375 0.0496710 0.2409152 0.2665972 0.2773671 0.2890181 0.3880118 0.4108659 0.4172182 0.4231814 0.4676540 0.4713073 0.4947399 0.4959522 0.5413059 0.5480660 0.6584929 0.6615100 0.6942120 0.7010457 0.7578228 0.7713969 0.8797237 0.9009595 1.0145785 1.0366919 1.0589368 1.0811227 1.1559913 1.1743860 1.2384021 1.2518318 1.2859472 1.3260096 1.3516401 1.3823919 1.4098923 1.4241981 1.4815721 1.5019790 1.6354543 1.6620607 1.7497848 1.7709816 1.8975767 1.9122121 1.9999839 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)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4569.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.00000 2278 MATRIX SIZE 715 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141017 -6.5140844 -6.5140703 -6.5140515 -6.5119962 -6.5119877 -6.5116800 -6.5116742 -6.5045884 -6.5045833 -6.5045443 -6.5044868 -5.7619285 -5.7619256 -3.3037093 -3.3037021 -3.2772437 -3.2772420 -3.2565244 -3.2565226 -1.5163253 -1.5160500 -1.5102869 -1.5101595 -1.5087359 -1.5080548 -1.5055376 -1.5051213 -1.5037872 -1.5034787 -1.5026595 -1.5021038 -1.5020166 -1.5018809 -1.5012971 -1.5011381 -1.4994185 -1.4990975 -1.4969012 -1.4965810 -0.2845527 -0.1921512 -0.1148581 -0.0756607 0.1923971 0.2391045 0.3220386 0.4503191 0.4778479 0.4953032 0.5030448 0.5045285 0.5053991 0.5138125 0.5255299 0.5340980 0.5511314 0.5620644 0.7517552 0.7778764 0.8104259 0.8153448 0.9076682 0.9392271 0.9632317 1.0022978 1.0128403 1.1002705 1.1236221 1.1458439 1.2018296 1.2262053 1.3052231 1.3692544 1.4072454 1.4169193 1.4407375 1.4468879 1.5004714 1.5509130 1.5674010 1.6073049 1.6658596 1.6927078 1.7131239 1.7321070 1.8039439 1.8192375 1.8268681 1.8461808 1.8727672 1.9030007 1.9085446 1.9477964 1.9504643 1.9805770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.02222 2279 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5140825 -6.5140677 -6.5140570 -6.5119945 -6.5119830 -6.5116792 -6.5116748 -6.5045872 -6.5045816 -6.5045433 -6.5044867 -5.7619281 -5.7619253 -3.3037145 -3.3037090 -3.2772432 -3.2772408 -3.2565235 -3.2565221 -1.5163012 -1.5159923 -1.5102562 -1.5100615 -1.5087052 -1.5080510 -1.5055627 -1.5051205 -1.5037761 -1.5034505 -1.5026498 -1.5020674 -1.5019813 -1.5019417 -1.5012806 -1.5011467 -1.4994072 -1.4990956 -1.4968777 -1.4965721 -0.2840323 -0.1916804 -0.1143626 -0.0752041 0.1929149 0.2395598 0.3223397 0.4504412 0.4770208 0.4958491 0.5014851 0.5041433 0.5066986 0.5133130 0.5258408 0.5341344 0.5512359 0.5625679 0.7517589 0.7774905 0.8063050 0.8154609 0.9074262 0.9315860 0.9580282 1.0042901 1.0065345 1.1009160 1.1250284 1.1525736 1.2072286 1.2280524 1.3095525 1.3576930 1.4046736 1.4166883 1.4346097 1.4521149 1.5101912 1.5402807 1.5853253 1.6120060 1.6656886 1.6830181 1.7117592 1.7307704 1.7976999 1.8158206 1.8270687 1.8401546 1.8835684 1.8939129 1.9225732 1.9338402 1.9590384 1.9867693 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.04444 2280 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140868 -6.5140708 -6.5140613 -6.5119970 -6.5119856 -6.5116789 -6.5116747 -6.5045882 -6.5045819 -6.5045421 -6.5044878 -5.7619272 -5.7619244 -3.3037323 -3.3037273 -3.2772417 -3.2772395 -3.2565221 -3.2565208 -1.5161937 -1.5159064 -1.5101311 -1.5099503 -1.5088023 -1.5081507 -1.5056057 -1.5051476 -1.5037482 -1.5034283 -1.5026409 -1.5020679 -1.5020361 -1.5019844 -1.5013315 -1.5012113 -1.4994005 -1.4990911 -1.4969064 -1.4965919 -0.2824723 -0.1902697 -0.1128771 -0.0738375 0.1944653 0.2409208 0.3232349 0.4507966 0.4748082 0.4969175 0.4991184 0.5031533 0.5083476 0.5120633 0.5265938 0.5341898 0.5513086 0.5641285 0.7514718 0.7752346 0.7965251 0.8157580 0.9058588 0.9123831 0.9445490 0.9894773 1.0082957 1.1024884 1.1280971 1.1711774 1.2180204 1.2375316 1.3181835 1.3318188 1.3990463 1.4123493 1.4283105 1.4567774 1.5230365 1.5546554 1.5936992 1.6299085 1.6614871 1.6725036 1.7068424 1.7222009 1.7747915 1.8044917 1.8308848 1.8478365 1.8670425 1.9021668 1.9337054 1.9418321 1.9555071 1.9928685 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 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.06667 2281 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140881 -6.5140722 -6.5140666 -6.5119958 -6.5119855 -6.5116764 -6.5116706 -6.5045841 -6.5045795 -6.5045395 -6.5044862 -5.7619254 -5.7619228 -3.3037611 -3.3037561 -3.2772386 -3.2772368 -3.2565192 -3.2565181 -1.5160218 -1.5156820 -1.5098886 -1.5097812 -1.5088803 -1.5082482 -1.5056222 -1.5051956 -1.5036771 -1.5033357 -1.5025939 -1.5020866 -1.5020341 -1.5019786 -1.5013808 -1.5012399 -1.4993836 -1.4990684 -1.4968945 -1.4965519 -0.2798745 -0.1879233 -0.1104048 -0.0715650 0.1970434 0.2431744 0.3247015 0.4513565 0.4716733 0.4953626 0.4991955 0.5017077 0.5094457 0.5106866 0.5274919 0.5341811 0.5509158 0.5667214 0.7488902 0.7677737 0.7890660 0.8161746 0.8858071 0.9012357 0.9287934 0.9653782 1.0121865 1.1045559 1.1312273 1.1975681 1.2247950 1.2604875 1.2982345 1.3251018 1.3876149 1.4024651 1.4364179 1.4589221 1.5480527 1.5726394 1.5923899 1.6363940 1.6674142 1.6717799 1.6946684 1.7194436 1.7477578 1.7888596 1.8281697 1.8365298 1.8779899 1.8990211 1.9314780 1.9577776 1.9656064 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.08889 2282 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5140937 -6.5140768 -6.5140746 -6.5119954 -6.5119886 -6.5116757 -6.5116714 -6.5045830 -6.5045789 -6.5045404 -6.5044878 -5.7619232 -5.7619206 -3.3038002 -3.3037965 -3.2772353 -3.2772332 -3.2565161 -3.2565145 -1.5157982 -1.5154604 -1.5096647 -1.5095142 -1.5089819 -1.5083768 -1.5057151 -1.5052604 -1.5036034 -1.5032810 -1.5026041 -1.5021468 -1.5021170 -1.5019710 -1.5014991 -1.5013351 -1.4993488 -1.4990557 -1.4969116 -1.4966028 -0.2762428 -0.1846491 -0.1069519 -0.0683963 0.2006384 0.2462946 0.3266969 0.4520538 0.4679397 0.4924002 0.4985210 0.5014303 0.5083772 0.5108436 0.5282612 0.5340127 0.5498579 0.5699599 0.7370518 0.7616839 0.7868986 0.8165398 0.8576989 0.8848872 0.9202744 0.9372668 1.0156105 1.1068989 1.1336403 1.2183441 1.2377549 1.2709138 1.2852267 1.3163049 1.3739028 1.3972510 1.4480734 1.4799747 1.5533032 1.5812844 1.6033012 1.6371419 1.6544890 1.6779287 1.6972364 1.7197995 1.7340828 1.7772751 1.8058855 1.8248519 1.8892515 1.9024903 1.9292955 1.9648213 1.9738314 1.9969501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.11111 2283 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140992 -6.5140812 -6.5140783 -6.5119943 -6.5119879 -6.5116754 -6.5116711 -6.5045818 -6.5045787 -6.5045381 -6.5044877 -5.7619204 -5.7619178 -3.3038497 -3.3038462 -3.2772305 -3.2772286 -3.2565118 -3.2565104 -1.5155143 -1.5151779 -1.5093018 -1.5092589 -1.5089642 -1.5084720 -1.5058038 -1.5053620 -1.5035177 -1.5032026 -1.5025835 -1.5022473 -1.5021814 -1.5019349 -1.5016119 -1.5014390 -1.4993252 -1.4990279 -1.4969125 -1.4966060 -0.2715824 -0.1804583 -0.1025273 -0.0643447 0.2052359 0.2502441 0.3291616 0.4527715 0.4638436 0.4893746 0.4955699 0.5019582 0.5066260 0.5108509 0.5286198 0.5336871 0.5483078 0.5732144 0.7178928 0.7609941 0.7854705 0.8160142 0.8309090 0.8610640 0.9071013 0.9182742 1.0186784 1.1093322 1.1346538 1.2176079 1.2423884 1.2667424 1.2908779 1.3233267 1.3536698 1.4079113 1.4686605 1.5040274 1.5337192 1.5880639 1.6179996 1.6290239 1.6446433 1.6807326 1.6951875 1.7154214 1.7508491 1.7764053 1.7831525 1.8125727 1.8838390 1.9083349 1.9354367 1.9616499 1.9748977 1.9860578 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.13333 2284 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141102 -6.5140941 -6.5140867 -6.5119961 -6.5119885 -6.5116757 -6.5116715 -6.5045815 -6.5045790 -6.5045384 -6.5044888 -5.7619171 -5.7619146 -3.3039091 -3.3039054 -3.2772251 -3.2772233 -3.2565069 -3.2565059 -1.5152047 -1.5148919 -1.5093705 -1.5089721 -1.5086694 -1.5086156 -1.5059403 -1.5055037 -1.5034342 -1.5031416 -1.5025939 -1.5023998 -1.5022379 -1.5018948 -1.5017521 -1.5016239 -1.4993049 -1.4989972 -1.4969363 -1.4966442 -0.2659009 -0.1753668 -0.0971434 -0.0594304 0.2108154 0.2549676 0.3320127 0.4531166 0.4597929 0.4862232 0.4913202 0.5013790 0.5042464 0.5100622 0.5283808 0.5333202 0.5467716 0.5757447 0.6987423 0.7613231 0.7798505 0.8044594 0.8192006 0.8373490 0.8773490 0.9175685 1.0214675 1.1114982 1.1328048 1.2044369 1.2302446 1.2547796 1.3040872 1.3247063 1.3696963 1.4185280 1.4934040 1.5032933 1.5296561 1.5892027 1.6089784 1.6163145 1.6582626 1.6691898 1.7000493 1.7191756 1.7580599 1.7705512 1.7895122 1.8067024 1.8836274 1.9019332 1.9310030 1.9488820 1.9796004 1.9907962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.15556 2285 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141213 -6.5141132 -6.5140983 -6.5140913 -6.5119929 -6.5119868 -6.5116728 -6.5116709 -6.5045792 -6.5045763 -6.5045355 -6.5044894 -5.7619131 -5.7619108 -3.3039748 -3.3039714 -3.2772185 -3.2772175 -3.2565005 -3.2565002 -1.5147675 -1.5145374 -1.5095105 -1.5089325 -1.5083073 -1.5082408 -1.5060629 -1.5055682 -1.5033276 -1.5030750 -1.5026267 -1.5025050 -1.5022072 -1.5018690 -1.5018066 -1.5017317 -1.4992712 -1.4989299 -1.4969466 -1.4966262 -0.2592082 -0.1693958 -0.0908165 -0.0536798 0.2173505 0.2603893 0.3351433 0.4514711 0.4573794 0.4816756 0.4856973 0.4988603 0.5008673 0.5091441 0.5278499 0.5327706 0.5458288 0.5767740 0.6825377 0.7597020 0.7649116 0.7893240 0.8176900 0.8196362 0.8507990 0.9169323 1.0239157 1.1125408 1.1261688 1.1914046 1.2141693 1.2409339 1.2826891 1.3654506 1.3832879 1.4330268 1.4869016 1.5083248 1.5287517 1.5873386 1.6015370 1.6175951 1.6592617 1.6677236 1.6967985 1.7264671 1.7614791 1.7645097 1.7905736 1.8368501 1.8705494 1.9049336 1.9247909 1.9302076 1.9910575 1.9973012 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.020 595.659 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.17778 2286 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141292 -6.5141221 -6.5141074 -6.5141033 -6.5119929 -6.5119884 -6.5116715 -6.5116704 -6.5045795 -6.5045752 -6.5045309 -6.5044889 -5.7619089 -5.7619068 -3.3040484 -3.3040451 -3.2772115 -3.2772106 -3.2564944 -3.2564940 -1.5143952 -1.5141736 -1.5097085 -1.5091255 -1.5078017 -1.5077243 -1.5062190 -1.5057296 -1.5032727 -1.5030628 -1.5027346 -1.5025971 -1.5021145 -1.5020375 -1.5018918 -1.5017298 -1.4992373 -1.4988872 -1.4969536 -1.4966329 -0.2515176 -0.1625745 -0.0835700 -0.0471305 0.2248040 0.2663952 0.3384136 0.4468929 0.4572690 0.4709666 0.4810432 0.4937356 0.4986889 0.5080699 0.5272822 0.5315432 0.5457478 0.5755966 0.6703287 0.7469678 0.7504603 0.7782640 0.8039642 0.8176824 0.8348809 0.9155288 1.0257747 1.1083573 1.1178917 1.1834263 1.1989553 1.2180129 1.2765085 1.3740139 1.4128124 1.4406068 1.4785606 1.5006749 1.5237180 1.5774046 1.6159747 1.6210607 1.6546638 1.6773323 1.6954012 1.7259175 1.7460316 1.7805073 1.8014267 1.8545851 1.8750566 1.9028125 1.9178655 1.9222948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.20000 2287 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141388 -6.5141313 -6.5141164 -6.5141124 -6.5119908 -6.5119874 -6.5116708 -6.5116695 -6.5045782 -6.5045746 -6.5045270 -6.5044880 -5.7619043 -5.7619024 -3.3041258 -3.3041239 -3.2772038 -3.2772032 -3.2564878 -3.2564871 -1.5139950 -1.5137994 -1.5098877 -1.5093264 -1.5072704 -1.5071652 -1.5063679 -1.5058541 -1.5032830 -1.5030493 -1.5028656 -1.5026298 -1.5022940 -1.5020330 -1.5019391 -1.5016094 -1.4991884 -1.4988436 -1.4969501 -1.4966421 -0.2428462 -0.1549405 -0.0754327 -0.0398326 0.2331260 0.2728243 0.3416477 0.4402681 0.4534910 0.4591906 0.4763750 0.4887439 0.4964362 0.5064088 0.5263319 0.5293073 0.5464274 0.5719156 0.6620962 0.7312729 0.7337166 0.7678723 0.7892355 0.8197707 0.8306290 0.9127089 1.0266068 1.0956514 1.1139039 1.1748001 1.1884356 1.1945665 1.2797235 1.3596936 1.4336457 1.4435370 1.4678050 1.4968656 1.5114388 1.5841951 1.6053944 1.6351636 1.6590115 1.6859460 1.7012793 1.7297501 1.7400667 1.7883150 1.8012386 1.8653220 1.8811755 1.9101898 1.9179984 1.9296692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.22222 2288 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141498 -6.5141338 -6.5141262 -6.5141223 -6.5119881 -6.5119868 -6.5116706 -6.5116685 -6.5045795 -6.5045733 -6.5045229 -6.5044872 -5.7618996 -5.7618979 -3.3042080 -3.3042062 -3.2771961 -3.2771956 -3.2564814 -3.2564804 -1.5135660 -1.5134248 -1.5100889 -1.5095237 -1.5067761 -1.5065845 -1.5063852 -1.5059465 -1.5033870 -1.5031872 -1.5029050 -1.5026460 -1.5024610 -1.5021110 -1.5017682 -1.5014705 -1.4991614 -1.4987890 -1.4969451 -1.4966507 -0.2332165 -0.1465439 -0.0664446 -0.0318543 0.2422430 0.2794302 0.3446190 0.4265916 0.4406267 0.4591467 0.4703292 0.4839550 0.4930277 0.5044848 0.5240787 0.5264344 0.5475862 0.5662608 0.6571932 0.7123453 0.7239150 0.7488047 0.7851238 0.8234603 0.8307877 0.9078742 1.0258864 1.0831232 1.1088345 1.1586037 1.1677483 1.1970505 1.2859827 1.3407210 1.4156394 1.4343184 1.4694560 1.4822968 1.5228077 1.5799888 1.6158032 1.6308447 1.6630502 1.6978018 1.7127574 1.7314412 1.7481462 1.7892075 1.8050806 1.8555026 1.8931852 1.9117626 1.9317156 1.9657919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.24444 2289 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141575 -6.5141400 -6.5141320 -6.5141295 -6.5119865 -6.5119840 -6.5116695 -6.5116663 -6.5045777 -6.5045712 -6.5045194 -6.5044870 -5.7618947 -5.7618932 -3.3042913 -3.3042905 -3.2771885 -3.2771872 -3.2564742 -3.2564735 -1.5131464 -1.5130419 -1.5102678 -1.5097342 -1.5067875 -1.5062292 -1.5058548 -1.5057816 -1.5035340 -1.5033167 -1.5029636 -1.5026388 -1.5026160 -1.5021475 -1.5015524 -1.5012995 -1.4991040 -1.4987549 -1.4969365 -1.4966476 -0.2226572 -0.1374523 -0.0566583 -0.0232889 0.2520336 0.2858310 0.3470478 0.4046436 0.4331310 0.4590873 0.4623933 0.4789730 0.4873352 0.5033091 0.5197127 0.5235516 0.5489062 0.5599559 0.6548224 0.6952618 0.7187850 0.7291734 0.7841592 0.8275503 0.8334399 0.9006417 1.0234786 1.0739004 1.1021354 1.1310364 1.1633666 1.2028452 1.2923293 1.3218839 1.3906686 1.4155785 1.4509228 1.4729496 1.5328392 1.5819820 1.6079086 1.6498996 1.6620333 1.7015922 1.7263588 1.7309432 1.7609708 1.7909994 1.8284278 1.8447996 1.8789112 1.9411818 1.9549306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.26667 2290 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141676 -6.5141492 -6.5141362 -6.5141349 -6.5119853 -6.5119824 -6.5116690 -6.5116658 -6.5045774 -6.5045684 -6.5045155 -6.5044856 -5.7618898 -5.7618884 -3.3043758 -3.3043740 -3.2771803 -3.2771794 -3.2564666 -3.2564662 -1.5127823 -1.5126592 -1.5104465 -1.5099334 -1.5069484 -1.5063517 -1.5052221 -1.5051780 -1.5036763 -1.5034855 -1.5030425 -1.5027932 -1.5025758 -1.5021431 -1.5013135 -1.5010889 -1.4990530 -1.4987062 -1.4969319 -1.4966832 -0.2112057 -0.1277561 -0.0461446 -0.0142622 0.2622580 0.2914293 0.3485587 0.3811202 0.4265734 0.4512973 0.4581497 0.4738200 0.4800383 0.5031379 0.5141047 0.5201017 0.5497698 0.5546729 0.6542340 0.6817211 0.7095971 0.7199254 0.7824351 0.8314490 0.8383938 0.8911245 1.0202250 1.0671049 1.0933606 1.1091969 1.1610052 1.2101646 1.2914159 1.3107465 1.3655150 1.3957843 1.4222287 1.4708844 1.5184698 1.5706137 1.6212849 1.6508870 1.6763906 1.7016989 1.7205835 1.7450879 1.7787698 1.7963726 1.8372278 1.8599503 1.8774242 1.9574870 1.9951648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.28889 2291 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141739 -6.5141640 -6.5141523 -6.5141466 -6.5119852 -6.5119789 -6.5116696 -6.5116651 -6.5045792 -6.5045650 -6.5045109 -6.5044847 -5.7618851 -5.7618837 -3.3044600 -3.3044580 -3.2771726 -3.2771716 -3.2564598 -3.2564588 -1.5124522 -1.5122969 -1.5106327 -1.5102132 -1.5071031 -1.5065800 -1.5047011 -1.5046218 -1.5038039 -1.5036283 -1.5032636 -1.5030358 -1.5024903 -1.5021300 -1.5010527 -1.5008418 -1.4989730 -1.4987122 -1.4969398 -1.4966899 -0.1989114 -0.1175786 -0.0349990 -0.0049490 0.2722715 0.2953937 0.3483742 0.3590550 0.4201464 0.4378810 0.4538185 0.4672383 0.4750560 0.5033227 0.5083426 0.5159746 0.5476722 0.5533209 0.6547269 0.6719741 0.6968001 0.7202000 0.7791996 0.8350773 0.8449082 0.8802410 1.0174721 1.0572693 1.0826691 1.0988074 1.1590579 1.2183834 1.2765727 1.3114501 1.3444699 1.3777482 1.3937978 1.4625739 1.5081306 1.5459583 1.6087530 1.6721295 1.6771646 1.7009033 1.7256590 1.7604079 1.7875430 1.8047044 1.8412370 1.8773673 1.9077809 1.9779769 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 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)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.020 569.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.31111 2292 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141881 -6.5141777 -6.5141632 -6.5141572 -6.5119839 -6.5119772 -6.5116695 -6.5116651 -6.5045786 -6.5045630 -6.5045064 -6.5044831 -5.7618805 -5.7618793 -3.3045410 -3.3045389 -3.2771651 -3.2771641 -3.2564522 -3.2564520 -1.5121536 -1.5119997 -1.5108017 -1.5104431 -1.5072610 -1.5068307 -1.5043274 -1.5041193 -1.5039445 -1.5036390 -1.5034256 -1.5031765 -1.5024041 -1.5020732 -1.5008006 -1.5005915 -1.4989088 -1.4986714 -1.4969287 -1.4967030 -0.1858396 -0.1070888 -0.0233521 0.0044181 0.2795587 0.2976941 0.3381631 0.3487095 0.4140761 0.4223816 0.4468938 0.4583904 0.4743624 0.5011352 0.5053753 0.5115095 0.5440967 0.5542630 0.6556279 0.6657525 0.6877488 0.7215245 0.7748461 0.8370728 0.8523258 0.8702299 1.0158689 1.0410149 1.0787415 1.0939715 1.1571274 1.2270241 1.2572504 1.3085070 1.3311898 1.3615417 1.3711269 1.4460740 1.5082404 1.5202514 1.5866042 1.6460399 1.6908183 1.7188986 1.7334025 1.7603764 1.8038209 1.8151468 1.8498777 1.9198507 1.9327748 1.9947455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.13636 0.33333 2293 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141874 -6.5141711 -6.5141622 -6.5119821 -6.5119765 -6.5116674 -6.5116648 -6.5045790 -6.5045621 -6.5045017 -6.5044791 -5.7618762 -5.7618750 -3.3046178 -3.3046151 -3.2771578 -3.2771569 -3.2564458 -3.2564455 -1.5119044 -1.5116992 -1.5109426 -1.5106217 -1.5073958 -1.5070265 -1.5042709 -1.5040895 -1.5038307 -1.5035450 -1.5033089 -1.5031120 -1.5023475 -1.5020376 -1.5005191 -1.5003352 -1.4988564 -1.4986473 -1.4969327 -1.4966717 -0.1720757 -0.0965224 -0.0113810 0.0135267 0.2772970 0.3015383 0.3258472 0.3447197 0.4042227 0.4108660 0.4390274 0.4496891 0.4753401 0.4963353 0.5051546 0.5073281 0.5410001 0.5552711 0.6561682 0.6626062 0.6827152 0.7222546 0.7701906 0.8345639 0.8582080 0.8665479 1.0136655 1.0264930 1.0777305 1.0915982 1.1556629 1.2332470 1.2375287 1.2990672 1.3229272 1.3391938 1.3665782 1.4280314 1.4950248 1.5141512 1.5629750 1.6191507 1.6972017 1.7031472 1.7402956 1.7838852 1.8116271 1.8201215 1.8927413 1.9475594 1.9652972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.13636 0.35556 2294 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5142032 -6.5141755 -6.5141732 -6.5119787 -6.5119763 -6.5116675 -6.5116643 -6.5045765 -6.5045637 -6.5044988 -6.5044787 -5.7618721 -5.7618710 -3.3046882 -3.3046859 -3.2771512 -3.2771505 -3.2564400 -3.2564397 -1.5117225 -1.5114533 -1.5110319 -1.5107473 -1.5075191 -1.5072379 -1.5043731 -1.5042348 -1.5039089 -1.5037275 -1.5028026 -1.5028006 -1.5022964 -1.5020094 -1.5002603 -1.5000696 -1.4988141 -1.4985964 -1.4968936 -1.4966801 -0.1577356 -0.0862116 0.0006707 0.0219824 0.2660772 0.3015753 0.3244507 0.3382383 0.3869500 0.4087802 0.4316782 0.4424272 0.4766404 0.4917633 0.5023905 0.5058550 0.5386030 0.5559740 0.6561050 0.6616345 0.6812954 0.7215551 0.7657916 0.8272003 0.8587381 0.8734035 1.0056033 1.0222354 1.0750078 1.0929580 1.1550352 1.2109957 1.2436735 1.2851642 1.3154314 1.3222338 1.3679530 1.4146556 1.4713350 1.5224304 1.5394775 1.5928478 1.6754886 1.7109015 1.7346012 1.7830644 1.8292768 1.8521059 1.9392836 1.9645634 1.9830085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.13636 0.37778 2295 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142113 -6.5142091 -6.5141807 -6.5141777 -6.5119777 -6.5119741 -6.5116672 -6.5116644 -6.5045767 -6.5045632 -6.5044956 -6.5044767 -5.7618684 -5.7618675 -3.3047505 -3.3047493 -3.2771453 -3.2771442 -3.2564347 -3.2564342 -1.5116598 -1.5112586 -1.5110916 -1.5107526 -1.5076334 -1.5073947 -1.5044745 -1.5043679 -1.5040222 -1.5038839 -1.5024428 -1.5023710 -1.5021418 -1.5019402 -1.5000108 -1.4998143 -1.4987644 -1.4985777 -1.4968859 -1.4966903 -0.1429766 -0.0766235 0.0124719 0.0293338 0.2528696 0.2938988 0.3248889 0.3364488 0.3691081 0.4098739 0.4262049 0.4368398 0.4773803 0.4876577 0.4988658 0.5050309 0.5370735 0.5561833 0.6561115 0.6614953 0.6826084 0.7194725 0.7614844 0.8184634 0.8586649 0.8825164 0.9982320 1.0217739 1.0722786 1.0966975 1.1545335 1.1875671 1.2493582 1.2662907 1.3073383 1.3163369 1.3670406 1.4102791 1.4506108 1.5163203 1.5324164 1.5678663 1.6513856 1.7171685 1.7246205 1.7819172 1.8401007 1.8968346 1.9697649 1.9820986 1.9925057 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)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1089.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.13636 0.40000 2296 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142159 -6.5142134 -6.5141884 -6.5141836 -6.5119781 -6.5119759 -6.5116658 -6.5116633 -6.5045754 -6.5045629 -6.5044941 -6.5044750 -5.7618653 -5.7618645 -3.3048055 -3.3048037 -3.2771402 -3.2771394 -3.2564304 -3.2564289 -1.5116692 -1.5113211 -1.5110009 -1.5106770 -1.5076855 -1.5075160 -1.5045431 -1.5044753 -1.5041686 -1.5039755 -1.5023568 -1.5021333 -1.5018789 -1.5017429 -1.4997499 -1.4996080 -1.4987121 -1.4985326 -1.4969000 -1.4967047 -0.1280154 -0.0684015 0.0235815 0.0351678 0.2415012 0.2845550 0.3123496 0.3469984 0.3517606 0.4125073 0.4234163 0.4328910 0.4764607 0.4842767 0.4961214 0.5035571 0.5365458 0.5557702 0.6564903 0.6616111 0.6855138 0.7167847 0.7569648 0.8099955 0.8589190 0.8909645 0.9960523 1.0195986 1.0733257 1.1001875 1.1493179 1.1700886 1.2444985 1.2540669 1.2987644 1.3175823 1.3647158 1.4102368 1.4366721 1.4964164 1.5359022 1.5506190 1.6277146 1.7026270 1.7316420 1.7830243 1.8518252 1.9349422 1.9699185 1.9930880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 693 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 693 4 allocate phsc 0.0 MB dimensions 693 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11093.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4754.465 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3169.643 Mflops Seclr4(Backtransform (CPU)) : 0.010 1068.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.13636 0.42222 2297 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142185 -6.5142178 -6.5141897 -6.5141877 -6.5119761 -6.5119736 -6.5116673 -6.5116615 -6.5045758 -6.5045632 -6.5044918 -6.5044746 -5.7618627 -5.7618620 -3.3048505 -3.3048485 -3.2771360 -3.2771356 -3.2564262 -3.2564257 -1.5116505 -1.5114008 -1.5108648 -1.5105727 -1.5077412 -1.5075913 -1.5045984 -1.5045335 -1.5042261 -1.5040813 -1.5022995 -1.5020297 -1.5015916 -1.5014920 -1.4995622 -1.4994322 -1.4986610 -1.4985337 -1.4968725 -1.4967371 -0.1131523 -0.0623794 0.0334510 0.0392886 0.2336274 0.2762596 0.2979769 0.3332504 0.3603273 0.4142319 0.4229810 0.4313677 0.4733377 0.4815900 0.4945364 0.5016348 0.5369920 0.5546797 0.6571151 0.6618673 0.6889831 0.7142637 0.7528802 0.8012335 0.8605271 0.8974490 0.9988170 1.0160663 1.0791527 1.1013308 1.1324522 1.1662146 1.2252974 1.2571616 1.2864147 1.3257910 1.3618542 1.4072459 1.4316987 1.4828092 1.5169755 1.5572443 1.6056561 1.6842658 1.7411148 1.7842067 1.8642301 1.9463098 1.9810763 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.13636 0.44444 2298 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142248 -6.5141990 -6.5141953 -6.5119792 -6.5119739 -6.5116648 -6.5116632 -6.5045772 -6.5045633 -6.5044922 -6.5044763 -5.7618608 -5.7618603 -3.3048862 -3.3048843 -3.2771330 -3.2771323 -3.2564242 -3.2564233 -1.5117100 -1.5115382 -1.5107671 -1.5104646 -1.5078278 -1.5077194 -1.5046917 -1.5046442 -1.5043329 -1.5042625 -1.5022884 -1.5019976 -1.5013665 -1.5012871 -1.4993783 -1.4993215 -1.4986682 -1.4985036 -1.4968620 -1.4968053 -0.0988078 -0.0594817 0.0413641 0.0419648 0.2296941 0.2700336 0.2850166 0.3165565 0.3723321 0.4143289 0.4223521 0.4331738 0.4694646 0.4785903 0.4941094 0.4996386 0.5382014 0.5529922 0.6577798 0.6621721 0.6922999 0.7119819 0.7509180 0.7915098 0.8640879 0.9010016 1.0026595 1.0162442 1.0875543 1.0967871 1.1168013 1.1646161 1.2120259 1.2577754 1.2754388 1.3383935 1.3545018 1.4089204 1.4235809 1.4800672 1.4976910 1.5624257 1.5904837 1.6658801 1.7501555 1.7841482 1.8771427 1.9387416 1.9930143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4795.748 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1074.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.13636 0.46667 2299 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142279 -6.5142006 -6.5141979 -6.5119773 -6.5119733 -6.5116647 -6.5116632 -6.5045771 -6.5045636 -6.5044901 -6.5044759 -5.7618594 -5.7618590 -3.3049096 -3.3049080 -3.2771306 -3.2771301 -3.2564223 -3.2564213 -1.5117437 -1.5115751 -1.5106967 -1.5104082 -1.5078581 -1.5077887 -1.5047206 -1.5047054 -1.5043650 -1.5043387 -1.5022656 -1.5019759 -1.5011999 -1.5011345 -1.4992751 -1.4992332 -1.4986384 -1.4985067 -1.4968465 -1.4968035 -0.0855595 -0.0604463 0.0432601 0.0471351 0.2291442 0.2642388 0.2780907 0.3016258 0.3827209 0.4134108 0.4215374 0.4354596 0.4671033 0.4749470 0.4944480 0.4978644 0.5398410 0.5510007 0.6583139 0.6624359 0.6951645 0.7095719 0.7524869 0.7813251 0.8687888 0.9015447 1.0025205 1.0256031 1.0807259 1.0951821 1.1155149 1.1562814 1.2106098 1.2472131 1.2760532 1.3440376 1.3535735 1.4070769 1.4200325 1.4697483 1.4981632 1.5507120 1.5939641 1.6486267 1.7580596 1.7827373 1.8903145 1.9280740 1.9959491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1077.826 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.13636 0.48889 2300 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142300 -6.5142017 -6.5142003 -6.5119770 -6.5119741 -6.5116653 -6.5116642 -6.5045783 -6.5045644 -6.5044916 -6.5044758 -5.7618586 -5.7618585 -3.3049213 -3.3049208 -3.2771296 -3.2771292 -3.2564214 -3.2564210 -1.5117689 -1.5116041 -1.5106683 -1.5103796 -1.5078782 -1.5078328 -1.5047518 -1.5047392 -1.5044067 -1.5043864 -1.5022589 -1.5019860 -1.5011153 -1.5010587 -1.4992205 -1.4991882 -1.4986218 -1.4985414 -1.4968468 -1.4968056 -0.0741905 -0.0654501 0.0439260 0.0500110 0.2302281 0.2586767 0.2797742 0.2898499 0.3894230 0.4120457 0.4213456 0.4361284 0.4677572 0.4711258 0.4951828 0.4964643 0.5412318 0.5494004 0.6586047 0.6625832 0.6972083 0.7074859 0.7566281 0.7727873 0.8724460 0.9005903 1.0017102 1.0388506 1.0638532 1.0966602 1.1253939 1.1428873 1.2191642 1.2325118 1.2801952 1.3363596 1.3694031 1.3908390 1.4341226 1.4514257 1.5130331 1.5323490 1.6039117 1.6349778 1.7633467 1.7807892 1.9033306 1.9162397 1.9963633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.3 + K-POINTS = 0.5) Maximum WALL clock time: 63.7776942253113 Maximum CPU time: 59.8800000000000