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 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3276.461 Mflops Seclr4(Backtransform (CPU)) : 0.010 1246.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.00000 2876 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140951 -6.5140759 -6.5140744 -6.5140592 -6.5119988 -6.5119947 -6.5116801 -6.5116756 -6.5045869 -6.5045803 -6.5045337 -6.5045076 -5.7619277 -5.7619264 -3.3037068 -3.3037043 -3.2772443 -3.2772428 -3.2565246 -3.2565230 -1.5162267 -1.5161266 -1.5103004 -1.5101662 -1.5085534 -1.5082660 -1.5054393 -1.5052678 -1.5037261 -1.5034883 -1.5026456 -1.5023478 -1.5018532 -1.5018157 -1.5013406 -1.5012718 -1.4992466 -1.4990921 -1.4969574 -1.4967308 -0.2582942 -0.2131714 -0.1265384 -0.0971587 0.2158390 0.2488195 0.3769131 0.4459423 0.4903695 0.4940803 0.4973992 0.4997806 0.5098206 0.5117806 0.5139965 0.5258329 0.5440853 0.5532718 0.7298930 0.7513218 0.8301350 0.8461294 0.8812881 0.9101632 0.9572550 0.9796809 0.9919805 1.0625205 1.1531288 1.1664019 1.2204791 1.2370585 1.3167885 1.3356889 1.4191414 1.4324634 1.4546257 1.4866031 1.5172577 1.5216065 1.6087369 1.6162224 1.6749219 1.7045685 1.7319895 1.7748773 1.8051330 1.8176843 1.8401151 1.8546472 1.8819953 1.8898254 1.9039930 1.9136544 1.9376564 1.9398301 1.9970259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3303.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.02222 2877 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140806 -6.5140778 -6.5140662 -6.5119990 -6.5119945 -6.5116806 -6.5116766 -6.5045868 -6.5045809 -6.5045337 -6.5045085 -5.7619274 -5.7619262 -3.3037138 -3.3037108 -3.2772439 -3.2772426 -3.2565240 -3.2565226 -1.5162330 -1.5161187 -1.5102508 -1.5101793 -1.5085857 -1.5083008 -1.5054749 -1.5052879 -1.5037251 -1.5034801 -1.5026527 -1.5023467 -1.5019001 -1.5018845 -1.5013378 -1.5012936 -1.4992541 -1.4990868 -1.4969629 -1.4967118 -0.2577845 -0.2126891 -0.1260345 -0.0966845 0.2163269 0.2492671 0.3770496 0.4458800 0.4876093 0.4953420 0.4964240 0.5015295 0.5091277 0.5106451 0.5154765 0.5266706 0.5443252 0.5532666 0.7300328 0.7514433 0.8285184 0.8425282 0.8810757 0.9041460 0.9510463 0.9806384 0.9858699 1.0633073 1.1604966 1.1731482 1.2214055 1.2380615 1.3209031 1.3367082 1.4144540 1.4235113 1.4446435 1.5005238 1.5216142 1.5273966 1.5857066 1.6406486 1.6660887 1.6973931 1.7320441 1.7663288 1.8051542 1.8213174 1.8405312 1.8574104 1.8743689 1.8929971 1.9099835 1.9172106 1.9338859 1.9484241 1.9908711 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) : 0.0 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7464.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1257.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.04444 2878 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140971 -6.5140832 -6.5140801 -6.5140685 -6.5119990 -6.5119949 -6.5116806 -6.5116769 -6.5045864 -6.5045808 -6.5045332 -6.5045091 -5.7619264 -5.7619252 -3.3037314 -3.3037287 -3.2772422 -3.2772416 -3.2565226 -3.2565215 -1.5161365 -1.5160228 -1.5101252 -1.5100618 -1.5086394 -1.5083439 -1.5055171 -1.5053320 -1.5036938 -1.5034603 -1.5026445 -1.5023472 -1.5019389 -1.5019247 -1.5013861 -1.5013336 -1.4992446 -1.4990794 -1.4969671 -1.4967138 -0.2562565 -0.2112434 -0.1245236 -0.0952634 0.2177879 0.2506057 0.3774468 0.4456559 0.4833149 0.4925753 0.4992112 0.5033796 0.5075187 0.5094741 0.5179309 0.5286505 0.5450656 0.5532556 0.7304290 0.7517359 0.8194084 0.8373265 0.8784441 0.8901966 0.9347451 0.9683607 0.9837014 1.0652374 1.1800529 1.1893005 1.2251313 1.2415467 1.3308230 1.3344952 1.4046360 1.4083671 1.4365000 1.5116699 1.5239000 1.5413724 1.5790844 1.6393925 1.6608985 1.6891395 1.7307686 1.7509517 1.7867468 1.8359266 1.8437728 1.8631417 1.8663622 1.8927431 1.9169530 1.9220129 1.9515794 1.9580113 1.9887092 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.06667 2879 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140861 -6.5140787 -6.5140734 -6.5119987 -6.5119910 -6.5116801 -6.5116734 -6.5045828 -6.5045778 -6.5045333 -6.5045093 -5.7619247 -5.7619236 -3.3037599 -3.3037573 -3.2772394 -3.2772390 -3.2565197 -3.2565185 -1.5159575 -1.5158439 -1.5099115 -1.5098481 -1.5086791 -1.5084249 -1.5055842 -1.5053614 -1.5036157 -1.5034033 -1.5026241 -1.5023184 -1.5019696 -1.5019665 -1.5014259 -1.5013744 -1.4992175 -1.4990587 -1.4969325 -1.4967280 -0.2537125 -0.2088381 -0.1220086 -0.0928993 0.2202125 0.2528203 0.3780621 0.4451536 0.4788815 0.4898560 0.5006274 0.5041452 0.5057182 0.5097734 0.5206237 0.5307780 0.5462588 0.5532781 0.7309991 0.7518779 0.8010918 0.8348399 0.8620276 0.8837531 0.9130199 0.9445026 0.9864779 1.0675511 1.1999280 1.2088259 1.2341302 1.2518788 1.3211746 1.3372347 1.3934782 1.4092641 1.4389653 1.4949459 1.5255383 1.5615835 1.5886000 1.6135526 1.6502525 1.7003432 1.7284238 1.7348655 1.7683782 1.8311457 1.8451064 1.8564759 1.8825834 1.8937475 1.9237716 1.9373568 1.9663797 1.9772072 1.9950856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.08889 2880 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140898 -6.5140815 -6.5140803 -6.5119969 -6.5119934 -6.5116772 -6.5116707 -6.5045813 -6.5045760 -6.5045318 -6.5045061 -5.7619224 -5.7619213 -3.3037989 -3.3037973 -3.2772356 -3.2772347 -3.2565156 -3.2565147 -1.5157381 -1.5155705 -1.5096363 -1.5095881 -1.5087947 -1.5085396 -1.5056163 -1.5054261 -1.5035357 -1.5033373 -1.5026089 -1.5022820 -1.5020452 -1.5020136 -1.5015124 -1.5014474 -1.4991919 -1.4990226 -1.4968689 -1.4967368 -0.2501573 -0.2054797 -0.1184948 -0.0896006 0.2235823 0.2558836 0.3788209 0.4441773 0.4747211 0.4873445 0.4992580 0.5030899 0.5062536 0.5110963 0.5233281 0.5322686 0.5474100 0.5536312 0.7315059 0.7506230 0.7802262 0.8266787 0.8445224 0.8755375 0.8952343 0.9167082 0.9893030 1.0697280 1.2021066 1.2267905 1.2518664 1.2744223 1.3054851 1.3286628 1.3972635 1.4118455 1.4504900 1.4813836 1.5284245 1.5665192 1.5746985 1.6014888 1.6453767 1.7001901 1.7219888 1.7379497 1.7564425 1.8186120 1.8375912 1.8566146 1.8886219 1.9067307 1.9384629 1.9535927 1.9779239 1.9884010 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.11111 2881 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140939 -6.5140857 -6.5140831 -6.5119956 -6.5119925 -6.5116757 -6.5116704 -6.5045806 -6.5045744 -6.5045291 -6.5045052 -5.7619195 -5.7619185 -3.3038477 -3.3038470 -3.2772304 -3.2772300 -3.2565109 -3.2565107 -1.5154464 -1.5152542 -1.5092899 -1.5092448 -1.5088698 -1.5086273 -1.5056835 -1.5054929 -1.5034525 -1.5032727 -1.5025836 -1.5022741 -1.5020467 -1.5020414 -1.5016327 -1.5015499 -1.4991555 -1.4990113 -1.4968645 -1.4967436 -0.2455976 -0.2011782 -0.1139902 -0.0853779 0.2278716 0.2597538 0.3796214 0.4424621 0.4711750 0.4850618 0.4964142 0.5008987 0.5079900 0.5122437 0.5258317 0.5327488 0.5474538 0.5548444 0.7307502 0.7435680 0.7650562 0.8053187 0.8379386 0.8550582 0.8871888 0.8917780 0.9921312 1.0714664 1.1944358 1.2271073 1.2704773 1.2947863 1.3015257 1.3297392 1.3923916 1.4115872 1.4695459 1.4870784 1.5348100 1.5409872 1.5610479 1.5888024 1.6448625 1.6822049 1.7267777 1.7415360 1.7663918 1.8050706 1.8317545 1.8581503 1.8899171 1.9226183 1.9527824 1.9605418 1.9827560 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.13333 2882 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5141023 -6.5140947 -6.5140906 -6.5119952 -6.5119914 -6.5116751 -6.5116704 -6.5045794 -6.5045740 -6.5045276 -6.5045046 -5.7619162 -5.7619152 -3.3039069 -3.3039056 -3.2772250 -3.2772245 -3.2565060 -3.2565057 -1.5150708 -1.5149611 -1.5091844 -1.5090126 -1.5087102 -1.5086785 -1.5058143 -1.5055937 -1.5033579 -1.5032116 -1.5025450 -1.5023577 -1.5021078 -1.5020362 -1.5017719 -1.5016804 -1.4991274 -1.4989780 -1.4968716 -1.4967511 -0.2400429 -0.1959472 -0.1085057 -0.0802471 0.2330419 0.2643697 0.3803278 0.4397708 0.4684777 0.4828539 0.4928721 0.4984319 0.5092160 0.5124022 0.5278495 0.5322895 0.5462084 0.5564528 0.7208310 0.7359751 0.7575288 0.7855022 0.8194506 0.8454809 0.8586404 0.8923358 0.9949713 1.0724831 1.1787861 1.2178457 1.2703466 1.2877525 1.3347065 1.3431467 1.3818160 1.4167985 1.4826682 1.4972294 1.5147128 1.5443691 1.5587383 1.5745484 1.6286886 1.6635503 1.7182785 1.7566735 1.7892563 1.8051018 1.8230559 1.8619285 1.8906874 1.9363237 1.9564829 1.9595089 1.9903542 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.15556 2883 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141147 -6.5141079 -6.5141047 -6.5140968 -6.5119913 -6.5119898 -6.5116757 -6.5116711 -6.5045789 -6.5045729 -6.5045267 -6.5045050 -5.7619125 -5.7619115 -3.3039739 -3.3039725 -3.2772187 -3.2772184 -3.2565009 -3.2565005 -1.5147225 -1.5146143 -1.5092800 -1.5090547 -1.5083147 -1.5082630 -1.5059594 -1.5057441 -1.5032904 -1.5031663 -1.5025983 -1.5024784 -1.5021476 -1.5019893 -1.5018933 -1.5018128 -1.4991160 -1.4989616 -1.4968791 -1.4967310 -0.2335057 -0.1898052 -0.1020559 -0.0742303 0.2390376 0.2696429 0.3807796 0.4360019 0.4666488 0.4801929 0.4888329 0.4955628 0.5088535 0.5111057 0.5289619 0.5314672 0.5444768 0.5573290 0.7040747 0.7324463 0.7467318 0.7765274 0.7942860 0.8270581 0.8488651 0.8936295 0.9977708 1.0723606 1.1582888 1.2019696 1.2703562 1.2836746 1.3211979 1.3736958 1.3977028 1.4191145 1.4754852 1.4949357 1.5054711 1.5380204 1.5792954 1.5840039 1.6070526 1.6436382 1.7006463 1.7732551 1.7951981 1.8167436 1.8380276 1.8684195 1.8911200 1.9338043 1.9502192 1.9651194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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)) : 0.150 3249.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.17778 2884 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141267 -6.5141202 -6.5141136 -6.5141082 -6.5119920 -6.5119894 -6.5116720 -6.5116712 -6.5045785 -6.5045730 -6.5045224 -6.5045027 -5.7619084 -5.7619073 -3.3040481 -3.3040459 -3.2772120 -3.2772109 -3.2564950 -3.2564943 -1.5143593 -1.5142299 -1.5095087 -1.5092486 -1.5078181 -1.5077942 -1.5060962 -1.5058924 -1.5032594 -1.5031107 -1.5026878 -1.5026106 -1.5021702 -1.5020839 -1.5019860 -1.5018505 -1.4990754 -1.4989401 -1.4968879 -1.4967078 -0.2260021 -0.1827762 -0.0946621 -0.0673569 0.2457805 0.2754431 0.3807902 0.4311850 0.4653860 0.4755476 0.4847398 0.4918306 0.5053087 0.5091069 0.5288413 0.5308615 0.5431552 0.5567926 0.6897929 0.7231967 0.7368491 0.7697625 0.7774991 0.8022854 0.8500190 0.8949342 1.0003630 1.0705061 1.1366412 1.1839286 1.2724224 1.2774421 1.2987694 1.3941599 1.4003416 1.4191878 1.4780256 1.4890592 1.5019330 1.5314958 1.5745111 1.6068021 1.6132507 1.6310537 1.6913235 1.7623133 1.8001157 1.8381034 1.8611122 1.8802013 1.8997496 1.9218126 1.9374194 1.9737010 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3221.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.20000 2885 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141356 -6.5141253 -6.5141207 -6.5141165 -6.5119902 -6.5119879 -6.5116716 -6.5116702 -6.5045775 -6.5045710 -6.5045195 -6.5045009 -5.7619038 -5.7619029 -3.3041257 -3.3041245 -3.2772045 -3.2772036 -3.2564884 -3.2564876 -1.5139239 -1.5138534 -1.5096888 -1.5094397 -1.5072895 -1.5072144 -1.5062197 -1.5060165 -1.5032789 -1.5031130 -1.5027805 -1.5026937 -1.5023120 -1.5021250 -1.5018763 -1.5017116 -1.4990377 -1.4988938 -1.4968907 -1.4967173 -0.2175542 -0.1748922 -0.0863497 -0.0596663 0.2531495 0.2815753 0.3801569 0.4253415 0.4637270 0.4667605 0.4811151 0.4867998 0.5011977 0.5051692 0.5275251 0.5300161 0.5428221 0.5549549 0.6794801 0.7115619 0.7262445 0.7530307 0.7781706 0.7840850 0.8519758 0.8958231 1.0024241 1.0663399 1.1165043 1.1674242 1.2513196 1.2768135 1.2964831 1.3735771 1.3918116 1.4236378 1.4662620 1.4950674 1.5252828 1.5342772 1.5517926 1.6004087 1.6214613 1.6578424 1.7070217 1.7447839 1.8014122 1.8586980 1.8626253 1.8901920 1.9083018 1.9276083 1.9358571 1.9812279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.22222 2886 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141464 -6.5141316 -6.5141290 -6.5141218 -6.5119868 -6.5119852 -6.5116693 -6.5116672 -6.5045708 -6.5045684 -6.5045160 -6.5044987 -5.7618990 -5.7618982 -3.3042068 -3.3042059 -3.2771960 -3.2771954 -3.2564807 -3.2564794 -1.5134926 -1.5134570 -1.5098814 -1.5096400 -1.5067952 -1.5066777 -1.5062611 -1.5060440 -1.5033334 -1.5031551 -1.5027768 -1.5027042 -1.5024369 -1.5021930 -1.5016615 -1.5015348 -1.4989820 -1.4988406 -1.4968808 -1.4967147 -0.2081898 -0.1661952 -0.0771548 -0.0512126 0.2609533 0.2877347 0.3786649 0.4182491 0.4522774 0.4613741 0.4770483 0.4817978 0.4977392 0.4997219 0.5247249 0.5283465 0.5435009 0.5527661 0.6727941 0.7016666 0.7128873 0.7388081 0.7744510 0.7817057 0.8540437 0.8958949 1.0034579 1.0598426 1.0996942 1.1541474 1.2209484 1.2805570 1.2999498 1.3442084 1.3775077 1.4135479 1.4505361 1.4938979 1.5280413 1.5433317 1.5618881 1.5931372 1.6274016 1.6879818 1.7286044 1.7477925 1.8057866 1.8441164 1.8702223 1.8868900 1.8968016 1.9467128 1.9751987 1.9900753 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.24444 2887 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141537 -6.5141451 -6.5141369 -6.5141347 -6.5119871 -6.5119843 -6.5116693 -6.5116661 -6.5045703 -6.5045676 -6.5045131 -6.5044968 -5.7618942 -5.7618936 -3.3042911 -3.3042909 -3.2771883 -3.2771875 -3.2564735 -3.2564726 -1.5131296 -1.5130434 -1.5100987 -1.5099065 -1.5067484 -1.5065036 -1.5059005 -1.5058119 -1.5034888 -1.5033074 -1.5028560 -1.5027589 -1.5025427 -1.5022470 -1.5014645 -1.5013277 -1.4989367 -1.4987954 -1.4968933 -1.4967337 -0.1979457 -0.1567408 -0.0671261 -0.0420693 0.2688537 0.2934316 0.3761212 0.4091812 0.4363119 0.4540683 0.4719642 0.4785231 0.4903577 0.4983635 0.5204141 0.5251993 0.5448325 0.5513827 0.6686536 0.6918016 0.7022090 0.7278874 0.7728088 0.7846914 0.8558796 0.8948020 1.0029340 1.0522411 1.0873372 1.1437548 1.1913327 1.2820139 1.3022162 1.3147915 1.3641626 1.3939102 1.4371397 1.4852619 1.5046415 1.5376074 1.5870613 1.6047291 1.6567448 1.6834168 1.7586253 1.7759706 1.8130798 1.8317345 1.8633784 1.8706970 1.8943316 1.9760888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3365.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.26667 2888 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141638 -6.5141559 -6.5141504 -6.5141389 -6.5119861 -6.5119819 -6.5116689 -6.5116664 -6.5045715 -6.5045665 -6.5045100 -6.5044940 -5.7618894 -5.7618888 -3.3043757 -3.3043756 -3.2771801 -3.2771796 -3.2564664 -3.2564654 -1.5127440 -1.5126662 -1.5103259 -1.5101048 -1.5068774 -1.5066236 -1.5053483 -1.5052570 -1.5036279 -1.5034866 -1.5030540 -1.5028921 -1.5025166 -1.5022654 -1.5012241 -1.5010964 -1.4988922 -1.4987545 -1.4969124 -1.4967254 -0.1868703 -0.1466022 -0.0563277 -0.0323341 0.2762148 0.2979152 0.3724155 0.3970420 0.4218126 0.4415678 0.4663333 0.4750480 0.4844392 0.4981783 0.5150283 0.5206144 0.5464587 0.5512306 0.6656855 0.6821579 0.6953288 0.7229405 0.7736150 0.7882793 0.8570818 0.8924847 1.0007820 1.0455078 1.0796992 1.1339844 1.1645777 1.2740312 1.2878873 1.3058228 1.3505701 1.3781494 1.4217308 1.4698066 1.4895850 1.5212434 1.5886759 1.6301190 1.6813658 1.6998202 1.7750120 1.7936831 1.8157493 1.8435007 1.8514534 1.8653770 1.8999881 1.9938432 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.28889 2889 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141701 -6.5141647 -6.5141538 -6.5141438 -6.5119827 -6.5119804 -6.5116669 -6.5116646 -6.5045704 -6.5045634 -6.5045066 -6.5044922 -5.7618847 -5.7618840 -3.3044593 -3.3044583 -3.2771722 -3.2771718 -3.2564590 -3.2564583 -1.5123937 -1.5122853 -1.5104992 -1.5102669 -1.5070081 -1.5067536 -1.5047558 -1.5046493 -1.5037395 -1.5035932 -1.5032263 -1.5030597 -1.5024360 -1.5021962 -1.5009619 -1.5008251 -1.4988403 -1.4986773 -1.4968912 -1.4967751 -0.1750265 -0.1358784 -0.0448482 -0.0221425 0.2817119 0.3002051 0.3676634 0.3826167 0.4103928 0.4259215 0.4600120 0.4683075 0.4831142 0.4980481 0.5096201 0.5152141 0.5480420 0.5520175 0.6629022 0.6744831 0.6921863 0.7226504 0.7745902 0.7928039 0.8569977 0.8895430 0.9978885 1.0410528 1.0757821 1.1209365 1.1439956 1.2478946 1.2789121 1.3020818 1.3331317 1.3744318 1.4065658 1.4472844 1.4780566 1.5106136 1.5867911 1.6247387 1.7172143 1.7399171 1.7566884 1.8005275 1.8146428 1.8307570 1.8746279 1.8950397 1.9125631 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)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3308.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.31111 2890 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141832 -6.5141770 -6.5141611 -6.5141580 -6.5119824 -6.5119798 -6.5116674 -6.5116648 -6.5045708 -6.5045626 -6.5045041 -6.5044913 -5.7618801 -5.7618795 -3.3045405 -3.3045393 -3.2771648 -3.2771643 -3.2564523 -3.2564515 -1.5121150 -1.5119909 -1.5106817 -1.5104833 -1.5071771 -1.5069483 -1.5043774 -1.5042262 -1.5038153 -1.5036186 -1.5034088 -1.5032609 -1.5023690 -1.5021522 -1.5007156 -1.5005799 -1.4987824 -1.4986484 -1.4969041 -1.4968084 -0.1624999 -0.1247022 -0.0328089 -0.0116812 0.2827769 0.2996159 0.3621987 0.3693208 0.3994562 0.4114095 0.4533312 0.4602080 0.4838362 0.4969356 0.5056198 0.5098022 0.5493614 0.5532741 0.6604427 0.6690367 0.6928588 0.7241920 0.7746901 0.7987258 0.8548041 0.8872985 0.9956553 1.0391826 1.0723181 1.1053175 1.1303321 1.2192684 1.2721210 1.2883353 1.3192724 1.3756074 1.3949972 1.4275057 1.4599487 1.5113360 1.5743200 1.6209507 1.7292641 1.7581359 1.7660231 1.7953925 1.8081656 1.8337377 1.9088505 1.9183966 1.9451582 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) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.33333 2891 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141932 -6.5141859 -6.5141688 -6.5141627 -6.5119824 -6.5119748 -6.5116677 -6.5116650 -6.5045735 -6.5045601 -6.5045022 -6.5044869 -5.7618757 -5.7618753 -3.3046162 -3.3046159 -3.2771577 -3.2771568 -3.2564456 -3.2564451 -1.5118636 -1.5116895 -1.5108000 -1.5106563 -1.5073201 -1.5071384 -1.5042507 -1.5041375 -1.5037924 -1.5036520 -1.5032272 -1.5031466 -1.5022826 -1.5021140 -1.5004367 -1.5003395 -1.4987924 -1.4986223 -1.4968842 -1.4967828 -0.1494031 -0.1132545 -0.0203779 -0.0012041 0.2769939 0.2958180 0.3534412 0.3625581 0.3838341 0.4049805 0.4469383 0.4523440 0.4847521 0.4940576 0.5037041 0.5052808 0.5503322 0.5545960 0.6588652 0.6656768 0.6961504 0.7255423 0.7738130 0.8061956 0.8504493 0.8867399 0.9950201 1.0390374 1.0635579 1.0967282 1.1191894 1.1917598 1.2634757 1.2694420 1.3089555 1.3700803 1.3881409 1.4183447 1.4425624 1.5173873 1.5537355 1.6249057 1.7046941 1.7445252 1.7768480 1.7985164 1.8247669 1.8669769 1.9178119 1.9616380 1.9772379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3252.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.35556 2892 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5141964 -6.5141728 -6.5141688 -6.5119788 -6.5119746 -6.5116662 -6.5116645 -6.5045738 -6.5045606 -6.5044995 -6.5044846 -5.7618717 -5.7618713 -3.3046873 -3.3046859 -3.2771513 -3.2771501 -3.2564398 -3.2564393 -1.5116750 -1.5114817 -1.5109020 -1.5107269 -1.5074169 -1.5072906 -1.5043332 -1.5042509 -1.5039126 -1.5037973 -1.5028198 -1.5027804 -1.5022093 -1.5020560 -1.5001517 -1.5000920 -1.4987527 -1.4985940 -1.4968766 -1.4967883 -0.1358912 -0.1017861 -0.0077895 0.0089485 0.2657687 0.2881647 0.3395804 0.3623083 0.3677237 0.4055566 0.4413717 0.4454137 0.4849855 0.4902750 0.5012156 0.5037447 0.5509331 0.5557005 0.6582778 0.6640078 0.7007927 0.7256600 0.7722633 0.8151060 0.8453008 0.8874475 0.9961027 1.0365209 1.0536679 1.0942108 1.1107864 1.1663029 1.2420180 1.2606844 1.3005267 1.3543075 1.3806550 1.4210777 1.4342256 1.5249978 1.5322195 1.6316199 1.6795959 1.7206173 1.7604886 1.7973985 1.8714208 1.9021175 1.9323693 1.9971488 1.9987892 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 89 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)) : 0.130 3517.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.37778 2893 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142131 -6.5142057 -6.5141785 -6.5141737 -6.5119778 -6.5119754 -6.5116693 -6.5116652 -6.5045756 -6.5045643 -6.5044986 -6.5044825 -5.7618681 -5.7618678 -3.3047503 -3.3047497 -3.2771457 -3.2771445 -3.2564352 -3.2564342 -1.5115912 -1.5113515 -1.5109515 -1.5107398 -1.5075554 -1.5074836 -1.5044660 -1.5043892 -1.5040474 -1.5039709 -1.5024832 -1.5024062 -1.5020459 -1.5019630 -1.4999362 -1.4998393 -1.4987197 -1.4986399 -1.4969038 -1.4968104 -0.1221768 -0.0906431 0.0046322 0.0183364 0.2525524 0.2777772 0.3228882 0.3463830 0.3718113 0.4103335 0.4369209 0.4396845 0.4839151 0.4863412 0.4992335 0.5033122 0.5511963 0.5564088 0.6584948 0.6635461 0.7055184 0.7246455 0.7703748 0.8251767 0.8409940 0.8882536 0.9983048 1.0267661 1.0526187 1.0873590 1.1102458 1.1440694 1.2194818 1.2499294 1.2964392 1.3366767 1.3665492 1.4284079 1.4381012 1.5101922 1.5361352 1.6372407 1.6565727 1.6952645 1.7424158 1.7935988 1.9177241 1.9203038 1.9640077 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.40000 2894 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142167 -6.5141832 -6.5141828 -6.5119772 -6.5119728 -6.5116691 -6.5116671 -6.5045760 -6.5045646 -6.5044952 -6.5044815 -5.7618650 -5.7618648 -3.3048052 -3.3048049 -3.2771406 -3.2771394 -3.2564306 -3.2564298 -1.5115997 -1.5113419 -1.5108883 -1.5106678 -1.5076905 -1.5076581 -1.5045662 -1.5045096 -1.5041793 -1.5041060 -1.5023427 -1.5021656 -1.5018113 -1.5017555 -1.4996981 -1.4996426 -1.4986979 -1.4986157 -1.4969064 -1.4968109 -0.1085566 -0.0803026 0.0164439 0.0264447 0.2400913 0.2670002 0.3048118 0.3281404 0.3809161 0.4174415 0.4337080 0.4351284 0.4812267 0.4825630 0.4984300 0.5027005 0.5512156 0.5566613 0.6592191 0.6638302 0.7087760 0.7235077 0.7689724 0.8347812 0.8392002 0.8882604 1.0003509 1.0171359 1.0543888 1.0779061 1.1131754 1.1278045 1.1989177 1.2359038 1.2936106 1.3245675 1.3491169 1.4368859 1.4457137 1.4960931 1.5467305 1.6263659 1.6496834 1.6698205 1.7269242 1.7866492 1.9291715 1.9623681 1.9959762 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.42222 2895 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142244 -6.5142230 -6.5141889 -6.5141869 -6.5119767 -6.5119732 -6.5116665 -6.5116631 -6.5045736 -6.5045634 -6.5044926 -6.5044794 -5.7618625 -5.7618623 -3.3048508 -3.3048499 -3.2771359 -3.2771346 -3.2564269 -3.2564257 -1.5116188 -1.5114568 -1.5107656 -1.5105369 -1.5077816 -1.5077564 -1.5046534 -1.5046069 -1.5042669 -1.5042150 -1.5022843 -1.5020646 -1.5015436 -1.5014911 -1.4994828 -1.4994361 -1.4986738 -1.4985583 -1.4968928 -1.4968388 -0.0954401 -0.0714047 0.0270699 0.0327838 0.2302016 0.2579236 0.2868627 0.3103377 0.3910640 0.4251322 0.4317710 0.4319656 0.4770724 0.4790070 0.4982338 0.5018183 0.5511375 0.5564698 0.6601778 0.6644893 0.7095651 0.7227451 0.7696722 0.8338457 0.8484240 0.8874106 1.0006281 1.0112137 1.0547974 1.0697827 1.1100354 1.1243483 1.1819918 1.2209769 1.2849332 1.3236826 1.3330544 1.4339139 1.4571807 1.4960316 1.5576376 1.6047788 1.6447718 1.6511681 1.7168126 1.7772844 1.9379517 1.9995948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.44444 2896 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142307 -6.5142266 -6.5141963 -6.5141891 -6.5119759 -6.5119734 -6.5116664 -6.5116628 -6.5045733 -6.5045635 -6.5044911 -6.5044788 -5.7618606 -5.7618603 -3.3048856 -3.3048848 -3.2771327 -3.2771314 -3.2564240 -3.2564228 -1.5116582 -1.5115355 -1.5106760 -1.5104717 -1.5078493 -1.5078378 -1.5047339 -1.5046738 -1.5043838 -1.5042570 -1.5022604 -1.5020284 -1.5013196 -1.5012715 -1.4993422 -1.4992905 -1.4986606 -1.4985221 -1.4968982 -1.4968494 -0.0833912 -0.0647475 0.0358312 0.0370906 0.2239552 0.2520396 0.2704990 0.2936662 0.4009283 0.4273725 0.4305281 0.4356269 0.4723109 0.4750774 0.4982380 0.5007746 0.5511205 0.5559381 0.6611252 0.6652207 0.7089916 0.7212652 0.7736833 0.8294765 0.8592408 0.8863943 0.9993160 1.0072885 1.0531946 1.0653164 1.1046703 1.1272025 1.1707530 1.2070055 1.2737626 1.3148092 1.3358829 1.4190042 1.4729816 1.5077887 1.5652538 1.5868838 1.6207011 1.6472649 1.7148739 1.7662205 1.9471458 1.9984581 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6714.047 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.46667 2897 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142318 -6.5142291 -6.5141978 -6.5141955 -6.5119750 -6.5119714 -6.5116632 -6.5116599 -6.5045706 -6.5045609 -6.5044871 -6.5044776 -5.7618592 -5.7618590 -3.3049089 -3.3049085 -3.2771303 -3.2771287 -3.2564213 -3.2564201 -1.5116911 -1.5115798 -1.5106126 -1.5103873 -1.5079098 -1.5078484 -1.5047235 -1.5046916 -1.5044119 -1.5043567 -1.5022157 -1.5019957 -1.5011679 -1.5011106 -1.4992068 -1.4991936 -1.4985969 -1.4984687 -1.4968884 -1.4968547 -0.0731496 -0.0611833 0.0394840 0.0420883 0.2215922 0.2493007 0.2581896 0.2790223 0.4091612 0.4254420 0.4308014 0.4428890 0.4676958 0.4707707 0.4983234 0.4998000 0.5512407 0.5552688 0.6618798 0.6658111 0.7085410 0.7188965 0.7801754 0.8233308 0.8684997 0.8856436 0.9980322 1.0031805 1.0494440 1.0677647 1.0983481 1.1305443 1.1658347 1.1955218 1.2650860 1.3033400 1.3489648 1.4008564 1.4905550 1.5227482 1.5567753 1.5854887 1.5997991 1.6384616 1.7203173 1.7542514 1.9567806 1.9895641 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11190.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3197.165 Mflops Seclr4(Backtransform (CPU)) : 0.010 1062.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.22727 0.48889 2898 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142324 -6.5141980 -6.5141965 -6.5119741 -6.5119720 -6.5116631 -6.5116606 -6.5045720 -6.5045600 -6.5044867 -6.5044760 -5.7618585 -5.7618584 -3.3049206 -3.3049201 -3.2771294 -3.2771280 -3.2564199 -3.2564191 -1.5116999 -1.5116055 -1.5106022 -1.5103612 -1.5079393 -1.5078764 -1.5047523 -1.5047175 -1.5044118 -1.5043775 -1.5022256 -1.5020073 -1.5010743 -1.5010330 -1.4991504 -1.4991406 -1.4985810 -1.4984610 -1.4969038 -1.4968341 -0.0656159 -0.0613332 0.0404717 0.0453251 0.2219239 0.2451484 0.2563828 0.2680550 0.4141526 0.4238594 0.4316358 0.4481340 0.4647632 0.4669847 0.4985378 0.4990543 0.5514061 0.5547707 0.6622941 0.6661317 0.7085768 0.7169622 0.7859993 0.8177815 0.8744070 0.8849096 0.9977908 0.9996481 1.0468360 1.0737738 1.0907824 1.1334351 1.1646879 1.1885702 1.2606029 1.2968193 1.3644869 1.3827365 1.5087487 1.5251499 1.5542523 1.5730832 1.5988627 1.6298073 1.7295758 1.7424152 1.9659345 1.9804880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.00000 2899 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140934 -6.5140794 -6.5140758 -6.5140596 -6.5120026 -6.5119958 -6.5116795 -6.5116684 -6.5045870 -6.5045732 -6.5045354 -6.5045123 -5.7619276 -5.7619265 -3.3037065 -3.3037047 -3.2772441 -3.2772427 -3.2565245 -3.2565227 -1.5162027 -1.5160921 -1.5103407 -1.5102393 -1.5085725 -1.5082842 -1.5054302 -1.5052632 -1.5036706 -1.5034180 -1.5027361 -1.5024297 -1.5017973 -1.5017652 -1.5013766 -1.5012984 -1.4992123 -1.4990280 -1.4970125 -1.4967380 -0.2533266 -0.2104637 -0.1362357 -0.1053711 0.2312512 0.2667700 0.3773096 0.4432943 0.4871039 0.4890407 0.4932069 0.4960546 0.5112435 0.5129624 0.5149019 0.5253112 0.5405825 0.5513159 0.7192429 0.7350596 0.8300851 0.8517096 0.8734019 0.9142003 0.9474524 0.9858126 0.9879311 1.0773220 1.1539687 1.1680337 1.2364349 1.2551486 1.3204832 1.3339987 1.4130980 1.4458063 1.4681587 1.4895292 1.5058698 1.5363295 1.6121703 1.6175420 1.6708087 1.6996575 1.7272692 1.7550498 1.7933396 1.8072708 1.8167816 1.8516090 1.8732958 1.8785445 1.8990814 1.9063162 1.9278374 1.9367662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.02222 2900 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140937 -6.5140787 -6.5140766 -6.5140626 -6.5120022 -6.5119962 -6.5116799 -6.5116696 -6.5045852 -6.5045757 -6.5045358 -6.5045125 -5.7619274 -5.7619262 -3.3037135 -3.3037099 -3.2772435 -3.2772425 -3.2565240 -3.2565219 -1.5161840 -1.5160956 -1.5102580 -1.5101940 -1.5085645 -1.5083241 -1.5054546 -1.5052780 -1.5036735 -1.5034117 -1.5027394 -1.5024324 -1.5018372 -1.5017787 -1.5013763 -1.5013112 -1.4991973 -1.4990234 -1.4970136 -1.4967500 -0.2528192 -0.2099857 -0.1357224 -0.1048904 0.2317223 0.2672008 0.3774411 0.4432181 0.4847646 0.4883061 0.4947098 0.4969947 0.5102946 0.5119030 0.5163969 0.5264745 0.5407252 0.5513037 0.7193856 0.7352199 0.8289595 0.8475080 0.8732693 0.9082989 0.9410861 0.9791311 0.9891688 1.0782253 1.1615965 1.1757487 1.2369753 1.2557594 1.3248493 1.3365237 1.4106950 1.4344640 1.4579740 1.4918459 1.5166510 1.5416538 1.5915646 1.6398503 1.6625503 1.6924502 1.7242371 1.7541250 1.7872560 1.8089607 1.8299667 1.8519664 1.8661376 1.8877920 1.8983904 1.9096658 1.9300347 1.9380519 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.04444 2901 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140970 -6.5140822 -6.5140793 -6.5140715 -6.5120033 -6.5119953 -6.5116797 -6.5116708 -6.5045855 -6.5045752 -6.5045360 -6.5045131 -5.7619264 -5.7619253 -3.3037313 -3.3037284 -3.2772420 -3.2772411 -3.2565224 -3.2565206 -1.5161153 -1.5160045 -1.5101663 -1.5100968 -1.5086189 -1.5084064 -1.5055104 -1.5053266 -1.5036541 -1.5033922 -1.5027312 -1.5024183 -1.5018758 -1.5018653 -1.5014047 -1.5013804 -1.4991991 -1.4990152 -1.4970125 -1.4967401 -0.2512976 -0.2085528 -0.1341835 -0.1034494 0.2331319 0.2684871 0.3778175 0.4429531 0.4805329 0.4866776 0.4962249 0.4994251 0.5083877 0.5105196 0.5188773 0.5290754 0.5412475 0.5512300 0.7197989 0.7356630 0.8220809 0.8397420 0.8720616 0.8932312 0.9243682 0.9618753 0.9915432 1.0804125 1.1820123 1.1958548 1.2382662 1.2575793 1.3363231 1.3403508 1.4033247 1.4164885 1.4439366 1.4939788 1.5205739 1.5509421 1.5873192 1.6323111 1.6606149 1.6861294 1.7190437 1.7435771 1.7759381 1.8258065 1.8431524 1.8550638 1.8644746 1.8816640 1.9090750 1.9176030 1.9397043 1.9453870 1.9957807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3097.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.06667 2902 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140938 -6.5140857 -6.5140801 -6.5140732 -6.5120027 -6.5119955 -6.5116771 -6.5116719 -6.5045850 -6.5045741 -6.5045348 -6.5045132 -5.7619247 -5.7619237 -3.3037594 -3.3037575 -3.2772395 -3.2772390 -3.2565193 -3.2565186 -1.5159342 -1.5158462 -1.5099203 -1.5098823 -1.5086839 -1.5084585 -1.5055507 -1.5053612 -1.5035960 -1.5033674 -1.5027115 -1.5024027 -1.5019230 -1.5019104 -1.5014496 -1.5014285 -1.4991816 -1.4990018 -1.4970153 -1.4967418 -0.2487646 -0.2061688 -0.1316214 -0.1010522 0.2354681 0.2706119 0.3783922 0.4423811 0.4760353 0.4847877 0.4967608 0.5017473 0.5064857 0.5099138 0.5215443 0.5316253 0.5424501 0.5510379 0.7204376 0.7362553 0.8045381 0.8358538 0.8629444 0.8794092 0.9023537 0.9378122 0.9942603 1.0829392 1.2096810 1.2202630 1.2406359 1.2617783 1.3362237 1.3476274 1.3958176 1.4068429 1.4405428 1.4953446 1.5011018 1.5638152 1.5880352 1.6050999 1.6540412 1.6970330 1.7134831 1.7317353 1.7702263 1.8365164 1.8428342 1.8650136 1.8672731 1.8783704 1.9195848 1.9313953 1.9501638 1.9693650 1.9936948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6143.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.08889 2903 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140965 -6.5140901 -6.5140803 -6.5140786 -6.5120015 -6.5119916 -6.5116766 -6.5116716 -6.5045825 -6.5045726 -6.5045337 -6.5045126 -5.7619224 -5.7619215 -3.3037987 -3.3037972 -3.2772359 -3.2772351 -3.2565158 -3.2565152 -1.5157212 -1.5155646 -1.5096323 -1.5096171 -1.5087752 -1.5085382 -1.5055938 -1.5054486 -1.5035284 -1.5033038 -1.5026706 -1.5023602 -1.5019924 -1.5019660 -1.5015301 -1.5015078 -1.4991563 -1.4989788 -1.4969797 -1.4967430 -0.2452251 -0.2028406 -0.1280408 -0.0977055 0.2387098 0.2735431 0.3790811 0.4413018 0.4717885 0.4829480 0.4961237 0.5017650 0.5065373 0.5103460 0.5240978 0.5329493 0.5445169 0.5507104 0.7211868 0.7365784 0.7820576 0.8284245 0.8459475 0.8675011 0.8862612 0.9100998 0.9969579 1.0851324 1.2241317 1.2405024 1.2521243 1.2749339 1.3274085 1.3426340 1.3972503 1.4086281 1.4488105 1.4807733 1.5028014 1.5599943 1.5661199 1.5862635 1.6505793 1.6899105 1.7128919 1.7476086 1.7657604 1.8316703 1.8415798 1.8637064 1.8686290 1.8965081 1.9313053 1.9511330 1.9638909 1.9936659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.11111 2904 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140961 -6.5140923 -6.5140837 -6.5140832 -6.5119996 -6.5119926 -6.5116754 -6.5116728 -6.5045819 -6.5045728 -6.5045332 -6.5045117 -5.7619195 -5.7619187 -3.3038477 -3.3038468 -3.2772313 -3.2772302 -3.2565119 -3.2565109 -1.5154022 -1.5152672 -1.5092748 -1.5092278 -1.5088534 -1.5086457 -1.5056852 -1.5055044 -1.5034393 -1.5032485 -1.5026402 -1.5023344 -1.5020619 -1.5020063 -1.5016641 -1.5015909 -1.4991408 -1.4989656 -1.4969776 -1.4967626 -0.2406860 -0.1985779 -0.1234489 -0.0934208 0.2428231 0.2772316 0.3797687 0.4394577 0.4681438 0.4812947 0.4942590 0.4997896 0.5083196 0.5114579 0.5262123 0.5327578 0.5463496 0.5507430 0.7217229 0.7350532 0.7604470 0.8072683 0.8352276 0.8484198 0.8802031 0.8851161 0.9995562 1.0865812 1.2147487 1.2451251 1.2724876 1.2983777 1.3236579 1.3379802 1.3898065 1.4162637 1.4663036 1.4765946 1.5143115 1.5335589 1.5475731 1.5678612 1.6368741 1.6698529 1.7333487 1.7575556 1.7789953 1.8181458 1.8442070 1.8615316 1.8698698 1.9179348 1.9417844 1.9643968 1.9797659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.27273 0.13333 2905 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5141021 -6.5140956 -6.5140895 -6.5119986 -6.5119918 -6.5116730 -6.5116715 -6.5045801 -6.5045719 -6.5045303 -6.5045104 -5.7619162 -5.7619153 -3.3039067 -3.3039059 -3.2772251 -3.2772248 -3.2565068 -3.2565063 -1.5150495 -1.5149520 -1.5091234 -1.5089794 -1.5087427 -1.5087017 -1.5058016 -1.5056138 -1.5033538 -1.5032047 -1.5025846 -1.5023614 -1.5021343 -1.5020755 -1.5018090 -1.5017235 -1.4991116 -1.4989413 -1.4969767 -1.4967423 -0.2351568 -0.1933949 -0.1178555 -0.0882115 0.2477605 0.2816045 0.3803006 0.4366148 0.4653503 0.4798253 0.4913569 0.4974641 0.5100074 0.5124162 0.5273806 0.5315418 0.5460179 0.5520310 0.7199277 0.7274768 0.7471404 0.7845815 0.8110389 0.8417539 0.8550187 0.8857184 1.0020101 1.0869126 1.1964134 1.2373683 1.2775823 1.3105708 1.3343148 1.3474652 1.3838206 1.4223495 1.4744402 1.4858699 1.5043589 1.5230740 1.5474141 1.5563542 1.6125395 1.6482357 1.7388387 1.7676497 1.8072989 1.8169209 1.8407004 1.8610170 1.8737781 1.9378005 1.9463808 1.9672417 1.9888606 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.27273 0.15556 2906 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5141127 -6.5141040 -6.5140970 -6.5119969 -6.5119891 -6.5116727 -6.5116682 -6.5045741 -6.5045704 -6.5045290 -6.5045094 -5.7619124 -5.7619115 -3.3039739 -3.3039727 -3.2772188 -3.2772184 -3.2565013 -3.2564998 -1.5147159 -1.5146046 -1.5092624 -1.5090685 -1.5083334 -1.5082958 -1.5059425 -1.5057529 -1.5032178 -1.5031488 -1.5025986 -1.5024592 -1.5021284 -1.5020383 -1.5019945 -1.5018459 -1.4990676 -1.4989078 -1.4969584 -1.4967405 -0.2286508 -0.1873100 -0.1112736 -0.0820981 0.2534531 0.2865556 0.3804965 0.4326739 0.4634369 0.4782916 0.4876140 0.4949340 0.5103197 0.5123421 0.5269420 0.5305380 0.5443933 0.5530441 0.7069035 0.7230979 0.7397476 0.7688225 0.7850379 0.8199565 0.8498756 0.8876380 1.0041880 1.0856061 1.1741823 1.2211449 1.2797954 1.3071205 1.3218162 1.3720148 1.4022734 1.4213401 1.4719868 1.4855293 1.4879590 1.5123793 1.5698197 1.5737277 1.5912053 1.6250238 1.7198849 1.7875755 1.8110930 1.8368712 1.8489140 1.8632209 1.8837927 1.9454346 1.9477453 1.9623232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.17778 2907 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141221 -6.5141185 -6.5141116 -6.5141049 -6.5119919 -6.5119894 -6.5116720 -6.5116682 -6.5045734 -6.5045671 -6.5045275 -6.5045079 -5.7619083 -5.7619074 -3.3040470 -3.3040456 -3.2772118 -3.2772117 -3.2564944 -3.2564937 -1.5143468 -1.5142195 -1.5094245 -1.5092259 -1.5078232 -1.5077986 -1.5060744 -1.5058974 -1.5031833 -1.5031290 -1.5026748 -1.5025429 -1.5021288 -1.5020826 -1.5019787 -1.5018698 -1.4990316 -1.4988790 -1.4969624 -1.4967177 -0.2211852 -0.1803476 -0.1037210 -0.0751080 0.2597960 0.2919252 0.3801527 0.4276684 0.4621556 0.4757488 0.4833388 0.4919210 0.5067837 0.5111993 0.5260878 0.5300410 0.5426501 0.5524718 0.6924867 0.7177300 0.7303874 0.7608715 0.7650258 0.7952875 0.8514354 0.8898204 1.0058241 1.0819544 1.1515508 1.2020970 1.2822459 1.2870021 1.3145884 1.3842723 1.4044987 1.4195845 1.4659449 1.4794109 1.4971671 1.5124673 1.5553338 1.5976416 1.6066970 1.6184653 1.7035685 1.7799015 1.8151460 1.8542754 1.8613502 1.8730090 1.9117748 1.9329278 1.9467409 1.9671510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.20000 2908 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141362 -6.5141254 -6.5141207 -6.5141135 -6.5119914 -6.5119862 -6.5116713 -6.5116672 -6.5045715 -6.5045657 -6.5045237 -6.5045053 -5.7619038 -5.7619029 -3.3041253 -3.3041237 -3.2772040 -3.2772036 -3.2564879 -3.2564866 -1.5139166 -1.5138526 -1.5096488 -1.5094428 -1.5072831 -1.5072278 -1.5062227 -1.5060173 -1.5032252 -1.5030701 -1.5027713 -1.5026350 -1.5022911 -1.5020999 -1.5018723 -1.5017350 -1.4989890 -1.4988329 -1.4969558 -1.4967319 -0.2127820 -0.1725405 -0.0952226 -0.0672776 0.2666304 0.2974637 0.3790641 0.4216283 0.4608340 0.4696903 0.4796271 0.4877521 0.5013444 0.5074875 0.5254451 0.5296914 0.5413406 0.5502653 0.6815582 0.7079859 0.7205014 0.7446415 0.7652190 0.7757402 0.8538158 0.8919097 1.0064646 1.0752885 1.1308961 1.1842334 1.2552698 1.2863675 1.3175763 1.3651086 1.3906705 1.4201195 1.4446018 1.4913281 1.5212377 1.5314573 1.5336115 1.5808896 1.6304788 1.6511032 1.7074558 1.7619523 1.8160642 1.8555959 1.8712562 1.8916562 1.9172065 1.9439053 1.9550722 1.9746531 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.22222 2909 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141457 -6.5141318 -6.5141280 -6.5141220 -6.5119892 -6.5119845 -6.5116706 -6.5116663 -6.5045713 -6.5045631 -6.5045216 -6.5045032 -5.7618990 -5.7618983 -3.3042068 -3.3042061 -3.2771964 -3.2771954 -3.2564807 -3.2564797 -1.5134990 -1.5134648 -1.5098361 -1.5096305 -1.5068408 -1.5067329 -1.5062416 -1.5060442 -1.5033195 -1.5031364 -1.5027653 -1.5027179 -1.5024509 -1.5021842 -1.5016866 -1.5015769 -1.4989702 -1.4987800 -1.4969548 -1.4967395 -0.2034708 -0.1639311 -0.0858089 -0.0586563 0.2736935 0.3027809 0.3770533 0.4144265 0.4564962 0.4602698 0.4764909 0.4825916 0.4977985 0.5004998 0.5236023 0.5288361 0.5408611 0.5476930 0.6740982 0.6977749 0.7089823 0.7330352 0.7647015 0.7684452 0.8563546 0.8935550 1.0054965 1.0656128 1.1139089 1.1688708 1.2248997 1.2872197 1.3198715 1.3382581 1.3741683 1.4040183 1.4348738 1.4904497 1.5071611 1.5518166 1.5623881 1.5738468 1.6355743 1.6897142 1.7343030 1.7490256 1.8193303 1.8488711 1.8726695 1.8827836 1.9175372 1.9621382 1.9830561 1.9920528 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.24444 2910 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141534 -6.5141458 -6.5141380 -6.5141321 -6.5119861 -6.5119835 -6.5116704 -6.5116666 -6.5045694 -6.5045620 -6.5045170 -6.5045006 -5.7618942 -5.7618936 -3.3042912 -3.3042905 -3.2771885 -3.2771876 -3.2564732 -3.2564728 -1.5131300 -1.5130431 -1.5100482 -1.5098817 -1.5067747 -1.5065753 -1.5058943 -1.5058016 -1.5034705 -1.5032787 -1.5028763 -1.5027836 -1.5025208 -1.5021988 -1.5014911 -1.5013675 -1.4989189 -1.4987421 -1.4969333 -1.4967473 -0.1932895 -0.1545756 -0.0755224 -0.0493104 0.2805314 0.3072509 0.3740365 0.4057143 0.4429087 0.4534660 0.4724514 0.4789210 0.4914407 0.4964612 0.5196424 0.5259268 0.5415704 0.5467113 0.6690339 0.6876306 0.7000153 0.7247653 0.7613175 0.7728512 0.8586600 0.8943554 1.0024171 1.0542152 1.1015704 1.1550557 1.1965654 1.2833614 1.3042260 1.3263560 1.3584287 1.3852065 1.4274973 1.4789767 1.4924527 1.5541553 1.5632054 1.6094865 1.6600775 1.6974783 1.7580161 1.7785931 1.8245518 1.8384439 1.8596183 1.8699129 1.9174136 1.9784408 1.9894921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.27273 0.26667 2911 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141657 -6.5141549 -6.5141507 -6.5141397 -6.5119871 -6.5119817 -6.5116703 -6.5116666 -6.5045724 -6.5045617 -6.5045126 -6.5045005 -5.7618893 -5.7618889 -3.3043761 -3.3043759 -3.2771805 -3.2771796 -3.2564662 -3.2564658 -1.5127623 -1.5126641 -1.5102961 -1.5100951 -1.5069005 -1.5066626 -1.5053588 -1.5052686 -1.5036386 -1.5034740 -1.5031120 -1.5029174 -1.5024914 -1.5022452 -1.5012469 -1.5011087 -1.4988980 -1.4987131 -1.4969524 -1.4967776 -0.1822888 -0.1445477 -0.0644201 -0.0393300 0.2862895 0.3099325 0.3701069 0.3951728 0.4282055 0.4428153 0.4673373 0.4769618 0.4829419 0.4961074 0.5140654 0.5209304 0.5432310 0.5477353 0.6651212 0.6784563 0.6949556 0.7212275 0.7616020 0.7781542 0.8602780 0.8939729 0.9973832 1.0432334 1.0937505 1.1401584 1.1722852 1.2666298 1.2856687 1.3168389 1.3456888 1.3752815 1.4198686 1.4555283 1.4921102 1.5375557 1.5639366 1.6444250 1.6875549 1.7017352 1.7957763 1.8022904 1.8269137 1.8338837 1.8414705 1.8686797 1.9177116 1.9868746 1.9886164 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) : 0.1 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 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)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.28889 2912 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141703 -6.5141651 -6.5141544 -6.5141484 -6.5119837 -6.5119792 -6.5116683 -6.5116653 -6.5045704 -6.5045602 -6.5045084 -6.5044985 -5.7618846 -5.7618841 -3.3044595 -3.3044590 -3.2771724 -3.2771718 -3.2564591 -3.2564588 -1.5124146 -1.5122927 -1.5104726 -1.5102513 -1.5070011 -1.5067991 -1.5047728 -1.5046983 -1.5037373 -1.5035810 -1.5032798 -1.5031424 -1.5024094 -1.5021842 -1.5009770 -1.5008466 -1.4988465 -1.4986538 -1.4969362 -1.4967758 -0.1705338 -0.1339476 -0.0525801 -0.0288375 0.2893466 0.3097486 0.3654508 0.3835320 0.4145767 0.4297670 0.4615517 0.4707568 0.4806029 0.4958604 0.5084896 0.5150230 0.5453954 0.5498124 0.6618231 0.6714300 0.6936150 0.7216460 0.7631680 0.7843292 0.8605767 0.8923972 0.9915208 1.0346065 1.0885122 1.1229154 1.1534048 1.2387288 1.2760406 1.2962071 1.3361192 1.3739543 1.4155599 1.4328000 1.4935024 1.5179201 1.5681865 1.6380766 1.7177631 1.7430823 1.7897717 1.8120485 1.8175878 1.8307913 1.8629430 1.8913429 1.9223373 1.9909742 1.9962126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.31111 2913 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141830 -6.5141798 -6.5141616 -6.5141597 -6.5119829 -6.5119788 -6.5116691 -6.5116660 -6.5045713 -6.5045603 -6.5045069 -6.5044963 -5.7618801 -5.7618795 -3.3045412 -3.3045402 -3.2771650 -3.2771643 -3.2564525 -3.2564521 -1.5121257 -1.5120005 -1.5106383 -1.5104746 -1.5071759 -1.5070179 -1.5044168 -1.5042714 -1.5038352 -1.5035981 -1.5034366 -1.5033119 -1.5023415 -1.5021465 -1.5007205 -1.5005975 -1.4988085 -1.4986478 -1.4969503 -1.4967910 -0.1581143 -0.1229081 -0.0401096 -0.0180032 0.2872227 0.3061766 0.3591693 0.3736879 0.4001977 0.4196368 0.4554330 0.4622899 0.4816233 0.4946539 0.5045384 0.5093343 0.5477405 0.5521542 0.6593703 0.6667179 0.6954484 0.7239142 0.7649692 0.7914856 0.8587340 0.8902617 0.9863822 1.0293764 1.0803233 1.1088164 1.1382681 1.2099770 1.2655811 1.2731916 1.3256506 1.3738210 1.4092820 1.4221259 1.4845901 1.5113375 1.5721704 1.6179874 1.7502293 1.7652396 1.7817479 1.7978649 1.8168135 1.8333139 1.9063414 1.9109930 1.9436132 1.9982252 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= 0.41667 0.27273 0.33333 2914 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141910 -6.5141890 -6.5141659 -6.5141632 -6.5119794 -6.5119762 -6.5116680 -6.5116627 -6.5045682 -6.5045574 -6.5045052 -6.5044928 -5.7618757 -5.7618752 -3.3046170 -3.3046157 -3.2771580 -3.2771562 -3.2564458 -3.2564451 -1.5118566 -1.5116898 -1.5107609 -1.5106154 -1.5073345 -1.5071718 -1.5043216 -1.5041554 -1.5037965 -1.5036686 -1.5032168 -1.5031644 -1.5022628 -1.5020743 -1.5004278 -1.5003196 -1.4987298 -1.4986107 -1.4969371 -1.4968062 -0.1451471 -0.1116088 -0.0271568 -0.0070584 0.2786760 0.2991895 0.3485895 0.3678754 0.3856224 0.4158620 0.4495632 0.4542829 0.4828223 0.4919105 0.5025981 0.5049329 0.5500611 0.5543435 0.6580181 0.6640603 0.6995121 0.7262478 0.7666543 0.7997490 0.8542356 0.8886077 0.9831114 1.0275734 1.0647736 1.1023932 1.1261920 1.1822474 1.2440119 1.2595241 1.3164621 1.3646902 1.4019051 1.4269625 1.4694038 1.5167764 1.5696699 1.6043628 1.7413625 1.7457843 1.7846288 1.8047472 1.8285668 1.8635978 1.9183217 1.9493500 1.9736815 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.35556 2915 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142038 -6.5141964 -6.5141735 -6.5141701 -6.5119787 -6.5119753 -6.5116661 -6.5116627 -6.5045701 -6.5045558 -6.5045028 -6.5044905 -5.7618717 -5.7618712 -3.3046874 -3.3046862 -3.2771513 -3.2771496 -3.2564395 -3.2564393 -1.5116998 -1.5114951 -1.5108707 -1.5106811 -1.5074413 -1.5073279 -1.5043780 -1.5043031 -1.5039316 -1.5038338 -1.5028348 -1.5027745 -1.5021834 -1.5020100 -1.5001621 -1.5000527 -1.4987018 -1.4985723 -1.4969256 -1.4968175 -0.1317954 -0.1002977 -0.0139325 0.0036810 0.2657342 0.2889588 0.3338163 0.3569083 0.3810600 0.4174113 0.4444558 0.4472826 0.4833266 0.4884213 0.5005581 0.5032915 0.5522013 0.5561574 0.6576739 0.6629536 0.7049545 0.7274561 0.7681812 0.8091347 0.8476945 0.8878399 0.9819904 1.0280535 1.0478397 1.0947481 1.1209454 1.1562183 1.2196850 1.2465711 1.3108263 1.3491009 1.3959324 1.4353463 1.4627693 1.5236776 1.5560115 1.6046095 1.7172865 1.7246728 1.7659871 1.7995007 1.8739216 1.8976161 1.9316207 1.9822125 1.9959239 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.37778 2916 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142129 -6.5142080 -6.5141789 -6.5141752 -6.5119764 -6.5119740 -6.5116673 -6.5116619 -6.5045697 -6.5045554 -6.5044996 -6.5044852 -5.7618680 -5.7618678 -3.3047504 -3.3047501 -3.2771451 -3.2771434 -3.2564343 -3.2564335 -1.5116140 -1.5113976 -1.5108444 -1.5106790 -1.5075877 -1.5075286 -1.5045070 -1.5044321 -1.5040596 -1.5039898 -1.5024891 -1.5024133 -1.5020006 -1.5018896 -1.4998919 -1.4998175 -1.4986594 -1.4985666 -1.4968635 -1.4968274 -0.1182802 -0.0893127 -0.0007328 0.0138015 0.2513841 0.2768721 0.3163819 0.3396700 0.3862199 0.4224007 0.4404307 0.4414691 0.4826202 0.4848711 0.4989925 0.5029573 0.5540460 0.5574976 0.6580913 0.6629088 0.7109495 0.7272484 0.7694534 0.8195167 0.8406833 0.8874466 0.9825059 1.0256826 1.0379039 1.0828674 1.1221320 1.1326042 1.1967648 1.2314140 1.3060094 1.3374809 1.3828349 1.4454696 1.4679826 1.5227115 1.5472991 1.6107039 1.6927132 1.7022660 1.7460840 1.7897242 1.9163051 1.9199134 1.9613580 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.40000 2917 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142158 -6.5141832 -6.5141820 -6.5119771 -6.5119724 -6.5116671 -6.5116620 -6.5045696 -6.5045565 -6.5044972 -6.5044831 -5.7618650 -5.7618647 -3.3048052 -3.3048048 -3.2771400 -3.2771384 -3.2564300 -3.2564289 -1.5116133 -1.5114078 -1.5107916 -1.5106036 -1.5077031 -1.5076550 -1.5046084 -1.5045529 -1.5041638 -1.5041232 -1.5023414 -1.5021778 -1.5017531 -1.5016812 -1.4996568 -1.4995984 -1.4986311 -1.4985452 -1.4968743 -1.4968441 -0.1049090 -0.0791134 0.0120211 0.0227954 0.2379041 0.2648388 0.2978686 0.3214745 0.3943783 0.4292412 0.4367485 0.4377348 0.4804601 0.4815932 0.4984656 0.5025744 0.5555235 0.5583611 0.6589652 0.6634823 0.7161922 0.7265073 0.7703769 0.8304399 0.8347075 0.8866309 0.9835958 1.0168252 1.0389167 1.0711005 1.1119270 1.1248616 1.1766627 1.2155027 1.2967615 1.3365860 1.3654295 1.4547492 1.4799740 1.5102135 1.5539470 1.6166855 1.6685636 1.6811845 1.7271836 1.7772327 1.9274331 1.9626210 1.9942180 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 88 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 1065.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.42222 2918 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142223 -6.5141884 -6.5141865 -6.5119758 -6.5119714 -6.5116653 -6.5116620 -6.5045685 -6.5045556 -6.5044927 -6.5044806 -5.7618624 -5.7618622 -3.3048504 -3.3048496 -3.2771355 -3.2771346 -3.2564255 -3.2564245 -1.5116365 -1.5114794 -1.5107119 -1.5105167 -1.5077944 -1.5077732 -1.5046762 -1.5046322 -1.5042454 -1.5041975 -1.5022846 -1.5020681 -1.5014911 -1.5014307 -1.4994768 -1.4994171 -1.4986085 -1.4984719 -1.4968771 -1.4968517 -0.0921049 -0.0703090 0.0237458 0.0301368 0.2268826 0.2545435 0.2798228 0.3036998 0.4032172 0.4329958 0.4354247 0.4378915 0.4769650 0.4786662 0.4984802 0.5019421 0.5566119 0.5588185 0.6600187 0.6643268 0.7184423 0.7271898 0.7715052 0.8294536 0.8420122 0.8850028 0.9841619 1.0098776 1.0410782 1.0623855 1.0957885 1.1249599 1.1615572 1.2003426 1.2860456 1.3410920 1.3501486 1.4551187 1.4947994 1.5058048 1.5647240 1.6177382 1.6453589 1.6643720 1.7110993 1.7631803 1.9376935 1.9996827 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.44444 2919 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142281 -6.5142271 -6.5141920 -6.5141900 -6.5119755 -6.5119722 -6.5116658 -6.5116626 -6.5045693 -6.5045564 -6.5044918 -6.5044804 -5.7618605 -5.7618603 -3.3048851 -3.3048844 -3.2771326 -3.2771314 -3.2564228 -3.2564221 -1.5116810 -1.5115468 -1.5106353 -1.5104468 -1.5078613 -1.5078533 -1.5047402 -1.5047125 -1.5043271 -1.5042796 -1.5022462 -1.5020281 -1.5012790 -1.5012258 -1.4993357 -1.4992905 -1.4986054 -1.4984683 -1.4968873 -1.4968608 -0.0804418 -0.0636483 0.0336343 0.0354960 0.2193456 0.2471545 0.2638727 0.2871965 0.4112575 0.4300217 0.4362451 0.4451045 0.4729737 0.4753707 0.4986355 0.5011007 0.5573351 0.5589749 0.6610320 0.6651728 0.7180151 0.7285943 0.7740765 0.8249539 0.8526540 0.8828862 0.9838298 1.0049886 1.0424742 1.0575416 1.0842298 1.1210529 1.1535484 1.1870287 1.2783225 1.3282520 1.3576327 1.4426062 1.5106790 1.5166021 1.5753566 1.6086830 1.6241560 1.6541189 1.7010934 1.7484842 1.9482018 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.46667 2920 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142286 -6.5141980 -6.5141907 -6.5119743 -6.5119723 -6.5116643 -6.5116617 -6.5045682 -6.5045560 -6.5044907 -6.5044805 -5.7618592 -5.7618589 -3.3049087 -3.3049079 -3.2771303 -3.2771292 -3.2564207 -3.2564203 -1.5117041 -1.5115972 -1.5105749 -1.5104036 -1.5079045 -1.5078901 -1.5047992 -1.5047436 -1.5044189 -1.5042947 -1.5022219 -1.5019965 -1.5011259 -1.5010773 -1.4992376 -1.4991885 -1.4985767 -1.4984245 -1.4968994 -1.4968600 -0.0706560 -0.0599297 0.0385107 0.0411467 0.2156123 0.2421631 0.2529588 0.2729777 0.4171922 0.4276951 0.4382500 0.4523033 0.4689434 0.4715450 0.4988183 0.5002465 0.5577837 0.5589560 0.6618235 0.6658250 0.7173472 0.7286582 0.7783767 0.8202229 0.8616092 0.8808919 0.9830035 1.0007084 1.0452284 1.0552650 1.0753434 1.1164376 1.1509210 1.1764890 1.2751361 1.3141219 1.3716913 1.4251413 1.5280941 1.5339175 1.5792045 1.5922902 1.6104495 1.6451784 1.7006366 1.7338734 1.9587884 1.9943903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.27273 0.48889 2921 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142320 -6.5141985 -6.5141969 -6.5119752 -6.5119719 -6.5116682 -6.5116627 -6.5045678 -6.5045578 -6.5044950 -6.5044800 -5.7618586 -5.7618584 -3.3049210 -3.3049201 -3.2771297 -3.2771284 -3.2564205 -3.2564192 -1.5117304 -1.5116290 -1.5105655 -1.5104104 -1.5079966 -1.5078959 -1.5048071 -1.5047649 -1.5044290 -1.5044235 -1.5021994 -1.5020000 -1.5010569 -1.5010057 -1.4991915 -1.4991757 -1.4985559 -1.4984392 -1.4969217 -1.4969149 -0.0636231 -0.0597457 0.0399678 0.0450194 0.2148075 0.2374262 0.2509581 0.2628847 0.4203793 0.4260970 0.4406089 0.4580257 0.4659975 0.4676344 0.4990639 0.4995667 0.5580166 0.5588810 0.6622555 0.6661709 0.7170991 0.7280473 0.7822512 0.8164500 0.8672590 0.8793799 0.9823449 0.9977508 1.0492860 1.0547643 1.0679882 1.1143116 1.1506396 1.1700980 1.2753139 1.3050343 1.3870620 1.4076957 1.5464334 1.5528736 1.5669600 1.5735007 1.6125267 1.6356909 1.7081761 1.7201060 1.9680680 1.9859145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 625.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.31818 0.00000 2922 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140833 -6.5140713 -6.5140655 -6.5120019 -6.5120005 -6.5116781 -6.5116649 -6.5045801 -6.5045723 -6.5045366 -6.5045140 -5.7619275 -5.7619266 -3.3037072 -3.3037041 -3.2772440 -3.2772423 -3.2565238 -3.2565213 -1.5162119 -1.5161167 -1.5103732 -1.5103117 -1.5085729 -1.5083357 -1.5054132 -1.5052587 -1.5035784 -1.5033585 -1.5028338 -1.5025240 -1.5017134 -1.5017024 -1.5014127 -1.5013203 -1.4991073 -1.4989870 -1.4970230 -1.4967907 -0.2475885 -0.2083341 -0.1445597 -0.1142156 0.2479950 0.2848487 0.3770087 0.4407402 0.4757383 0.4822940 0.4925176 0.4948504 0.5125430 0.5147901 0.5156104 0.5253140 0.5382598 0.5495366 0.7089324 0.7203312 0.8300538 0.8582072 0.8653505 0.9181547 0.9380149 0.9788696 1.0014288 1.0916877 1.1547948 1.1672090 1.2382230 1.2716681 1.3219150 1.3378726 1.4233762 1.4601328 1.4647851 1.4817225 1.5251418 1.5557579 1.6161557 1.6187869 1.6661466 1.6959241 1.7093073 1.7333908 1.7712479 1.7929078 1.8042655 1.8284580 1.8595913 1.8696321 1.8860821 1.9172736 1.9234280 1.9396007 1.9981206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.31818 0.02222 2923 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140783 -6.5140739 -6.5140635 -6.5120019 -6.5119993 -6.5116778 -6.5116663 -6.5045816 -6.5045716 -6.5045361 -6.5045144 -5.7619272 -5.7619263 -3.3037127 -3.3037101 -3.2772434 -3.2772417 -3.2565232 -3.2565212 -1.5161606 -1.5160710 -1.5102785 -1.5102114 -1.5085415 -1.5083347 -1.5054268 -1.5052737 -1.5035776 -1.5033470 -1.5028247 -1.5025131 -1.5017331 -1.5017112 -1.5014005 -1.5013506 -1.4991230 -1.4989774 -1.4970224 -1.4967897 -0.2470838 -0.2078606 -0.1440379 -0.1137280 0.2484477 0.2852638 0.3771328 0.4406093 0.4754616 0.4809639 0.4933059 0.4951690 0.5114189 0.5131813 0.5176255 0.5268549 0.5382664 0.5495461 0.7090628 0.7204981 0.8293341 0.8535099 0.8652680 0.9125615 0.9312865 0.9722234 1.0024566 1.0927213 1.1626164 1.1753140 1.2388887 1.2723392 1.3262053 1.3410730 1.4207065 1.4468687 1.4658439 1.4762109 1.5328586 1.5559084 1.5980861 1.6384037 1.6590141 1.6885215 1.7063046 1.7381089 1.7662593 1.7969278 1.8143295 1.8275725 1.8592691 1.8796206 1.8843530 1.9141480 1.9273558 1.9417390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2927.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.31818 0.04444 2924 MATRIX SIZE 720 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140935 -6.5140824 -6.5140795 -6.5140708 -6.5120036 -6.5119995 -6.5116771 -6.5116687 -6.5045822 -6.5045718 -6.5045367 -6.5045167 -5.7619262 -5.7619254 -3.3037306 -3.3037286 -3.2772419 -3.2772409 -3.2565212 -3.2565201 -1.5160953 -1.5159913 -1.5101736 -1.5101138 -1.5086076 -1.5084336 -1.5054928 -1.5053240 -1.5035697 -1.5033393 -1.5028226 -1.5024947 -1.5018281 -1.5017900 -1.5014330 -1.5014115 -1.4991331 -1.4989667 -1.4970237 -1.4968092 -0.2455707 -0.2064414 -0.1424732 -0.1122662 0.2498008 0.2865033 0.3774855 0.4401790 0.4743114 0.4784874 0.4937599 0.4968447 0.5093315 0.5114175 0.5203433 0.5302284 0.5383717 0.5495388 0.7094473 0.7209815 0.8248106 0.8431411 0.8645455 0.8975913 0.9138599 0.9546934 1.0048230 1.0952201 1.1835147 1.1967798 1.2406097 1.2733866 1.3378436 1.3487157 1.4120761 1.4270402 1.4564671 1.4746379 1.5272205 1.5599257 1.5926483 1.6238203 1.6633878 1.6827608 1.7060543 1.7295061 1.7671796 1.8059160 1.8292219 1.8331755 1.8646949 1.8776542 1.8975416 1.9158876 1.9315576 1.9502198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.31818 0.06667 2925 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140927 -6.5140854 -6.5140805 -6.5140723 -6.5120026 -6.5119973 -6.5116761 -6.5116685 -6.5045809 -6.5045702 -6.5045351 -6.5045159 -5.7619245 -5.7619238 -3.3037591 -3.3037574 -3.2772391 -3.2772380 -3.2565186 -3.2565176 -1.5159076 -1.5158289 -1.5099254 -1.5098908 -1.5086555 -1.5084764 -1.5055361 -1.5053665 -1.5035088 -1.5032960 -1.5027911 -1.5024609 -1.5018671 -1.5018394 -1.5014899 -1.5014542 -1.4991159 -1.4989494 -1.4970198 -1.4967794 -0.2430517 -0.2040802 -0.1398677 -0.1098340 0.2520400 0.2885481 0.3780127 0.4393347 0.4716574 0.4768572 0.4934842 0.4988765 0.5073940 0.5102986 0.5231080 0.5333827 0.5392557 0.5494454 0.7100504 0.7217161 0.8093743 0.8368766 0.8600090 0.8788792 0.8917121 0.9304751 1.0075826 1.0980707 1.2124099 1.2254653 1.2427483 1.2734862 1.3481234 1.3564973 1.4049208 1.4092977 1.4499913 1.4778090 1.5037895 1.5619273 1.5845488 1.5939269 1.6615024 1.6924477 1.7008501 1.7301049 1.7698214 1.8136272 1.8361377 1.8516793 1.8644252 1.8782458 1.9128236 1.9224168 1.9489477 1.9629958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.08889 2926 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140963 -6.5140897 -6.5140795 -6.5140785 -6.5120013 -6.5119957 -6.5116724 -6.5116696 -6.5045768 -6.5045719 -6.5045325 -6.5045151 -5.7619222 -5.7619215 -3.3037987 -3.3037972 -3.2772354 -3.2772343 -3.2565159 -3.2565143 -1.5156777 -1.5155393 -1.5096178 -1.5096015 -1.5087338 -1.5085669 -1.5055823 -1.5054306 -1.5034285 -1.5032560 -1.5027237 -1.5024261 -1.5019867 -1.5019610 -1.5015870 -1.5015428 -1.4990947 -1.4989436 -1.4970157 -1.4967585 -0.2395320 -0.2007839 -0.1362260 -0.1064378 0.2551393 0.2913612 0.3786177 0.4378951 0.4682442 0.4760411 0.4927641 0.4995391 0.5068340 0.5099521 0.5255710 0.5341658 0.5421615 0.5491608 0.7108024 0.7225199 0.7866224 0.8304554 0.8457723 0.8595242 0.8782066 0.9029363 1.0102872 1.1004354 1.2379148 1.2482636 1.2518773 1.2765748 1.3447235 1.3568450 1.4028147 1.4086776 1.4523793 1.4809725 1.4875619 1.5486080 1.5598471 1.5701674 1.6503848 1.6794871 1.7144731 1.7566379 1.7710800 1.8189285 1.8387250 1.8585853 1.8631433 1.8856718 1.9300505 1.9451644 1.9644321 1.9850006 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 95 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 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.11111 2927 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140959 -6.5140945 -6.5140846 -6.5140816 -6.5120001 -6.5119904 -6.5116701 -6.5116675 -6.5045722 -6.5045689 -6.5045311 -6.5045144 -5.7619194 -5.7619187 -3.3038477 -3.3038468 -3.2772306 -3.2772295 -3.2565117 -3.2565099 -1.5153443 -1.5152363 -1.5092696 -1.5092151 -1.5088366 -1.5086523 -1.5056500 -1.5055222 -1.5033435 -1.5031775 -1.5026396 -1.5023822 -1.5020455 -1.5020064 -1.5016772 -1.5016279 -1.4990686 -1.4989160 -1.4969595 -1.4967544 -0.2350189 -0.1965622 -0.1315545 -0.1020866 0.2590589 0.2948881 0.3791655 0.4356545 0.4650489 0.4755662 0.4914444 0.4982830 0.5081625 0.5103883 0.5273170 0.5330144 0.5457068 0.5487305 0.7115541 0.7228704 0.7628153 0.8104644 0.8281024 0.8444591 0.8723506 0.8790692 1.0127869 1.1018084 1.2320576 1.2576613 1.2700047 1.2980238 1.3421372 1.3497922 1.3914477 1.4240814 1.4649212 1.4720104 1.5004679 1.5252918 1.5339190 1.5505976 1.6275237 1.6580128 1.7457966 1.7665664 1.7914938 1.8198718 1.8377143 1.8523792 1.8628904 1.9094119 1.9462896 1.9713520 1.9750774 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.31818 0.13333 2928 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5141007 -6.5140920 -6.5140881 -6.5119975 -6.5119924 -6.5116690 -6.5116676 -6.5045719 -6.5045675 -6.5045304 -6.5045140 -5.7619161 -5.7619153 -3.3039064 -3.3039056 -3.2772249 -3.2772240 -3.2565068 -3.2565050 -1.5150047 -1.5149214 -1.5090679 -1.5089552 -1.5087401 -1.5086812 -1.5057589 -1.5056245 -1.5032614 -1.5031465 -1.5026045 -1.5023812 -1.5021070 -1.5020454 -1.5018378 -1.5017395 -1.4990543 -1.4988953 -1.4969459 -1.4967700 -0.2295227 -0.1914290 -0.1258623 -0.0967953 0.2637382 0.2990443 0.3794827 0.4324464 0.4624822 0.4753116 0.4893201 0.4962523 0.5100073 0.5114219 0.5276247 0.5309366 0.5465952 0.5498264 0.7118958 0.7207300 0.7424588 0.7865958 0.8015894 0.8357456 0.8525252 0.8789725 1.0149733 1.1017600 1.2140752 1.2565083 1.2706674 1.3239520 1.3350516 1.3603860 1.3838949 1.4338847 1.4666635 1.4789104 1.4974981 1.5066040 1.5334629 1.5454830 1.6006287 1.6341128 1.7570540 1.7793068 1.8089754 1.8260832 1.8447287 1.8499169 1.8642087 1.9325143 1.9560589 1.9752893 1.9851283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.15556 2929 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141142 -6.5141113 -6.5141043 -6.5141001 -6.5119966 -6.5119929 -6.5116692 -6.5116676 -6.5045715 -6.5045645 -6.5045297 -6.5045134 -5.7619123 -5.7619116 -3.3039737 -3.3039729 -3.2772186 -3.2772181 -3.2565003 -3.2564995 -1.5146853 -1.5146154 -1.5092476 -1.5090736 -1.5083489 -1.5083283 -1.5059162 -1.5057864 -1.5031967 -1.5030905 -1.5025962 -1.5024676 -1.5021263 -1.5020469 -1.5019962 -1.5019159 -1.4990229 -1.4988629 -1.4969533 -1.4967795 -0.2230569 -0.1854031 -0.1191616 -0.0905810 0.2690915 0.3037056 0.3793608 0.4282169 0.4606600 0.4751556 0.4862439 0.4940508 0.5107031 0.5127114 0.5253621 0.5292428 0.5451886 0.5512348 0.7082975 0.7136177 0.7314836 0.7668534 0.7754672 0.8120296 0.8499848 0.8811441 1.0166384 1.0997339 1.1915555 1.2415512 1.2717864 1.3150742 1.3347674 1.3729909 1.3978373 1.4340051 1.4661191 1.4726792 1.4873702 1.4949291 1.5555335 1.5690516 1.5813719 1.6088746 1.7394985 1.7938813 1.8219137 1.8292400 1.8492580 1.8595799 1.8866944 1.9462237 1.9524656 1.9673078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.17778 2930 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141215 -6.5141174 -6.5141111 -6.5141048 -6.5119919 -6.5119905 -6.5116713 -6.5116668 -6.5045698 -6.5045638 -6.5045273 -6.5045125 -5.7619082 -5.7619074 -3.3040470 -3.3040453 -3.2772117 -3.2772111 -3.2564942 -3.2564933 -1.5143120 -1.5142190 -1.5093911 -1.5092195 -1.5078466 -1.5077907 -1.5060637 -1.5059084 -1.5031668 -1.5030655 -1.5026488 -1.5025286 -1.5021661 -1.5020560 -1.5020350 -1.5018824 -1.4989899 -1.4988462 -1.4969709 -1.4967569 -0.2156391 -0.1785089 -0.1114682 -0.0834687 0.2749865 0.3086788 0.3785837 0.4229934 0.4594434 0.4747625 0.4820915 0.4917180 0.5078572 0.5129292 0.5229365 0.5280204 0.5432942 0.5506272 0.6952576 0.7099406 0.7244045 0.7525241 0.7560517 0.7875857 0.8517526 0.8838349 1.0174055 1.0949957 1.1686427 1.2206665 1.2762819 1.2875638 1.3351325 1.3755393 1.3928808 1.4323648 1.4533185 1.4822654 1.4940749 1.5039421 1.5420185 1.5829847 1.6019610 1.6113628 1.7201079 1.7904222 1.8210818 1.8327307 1.8571864 1.8786237 1.9253768 1.9329015 1.9558136 1.9672427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.20000 2931 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141363 -6.5141249 -6.5141200 -6.5141135 -6.5119912 -6.5119889 -6.5116701 -6.5116649 -6.5045684 -6.5045614 -6.5045238 -6.5045115 -5.7619036 -5.7619030 -3.3041251 -3.3041240 -3.2772044 -3.2772029 -3.2564874 -3.2564866 -1.5139006 -1.5138281 -1.5096069 -1.5094352 -1.5073116 -1.5072679 -1.5062205 -1.5060373 -1.5032190 -1.5030758 -1.5027352 -1.5026172 -1.5023104 -1.5021414 -1.5018819 -1.5017543 -1.4989317 -1.4988036 -1.4969702 -1.4967620 -0.2072928 -0.1707792 -0.1028046 -0.0754916 0.2812154 0.3136613 0.3769483 0.4167909 0.4584206 0.4725577 0.4773316 0.4887975 0.5013457 0.5096840 0.5224770 0.5279241 0.5411100 0.5477538 0.6838544 0.7031969 0.7153970 0.7359015 0.7540834 0.7676021 0.8543947 0.8867154 1.0166723 1.0868401 1.1478546 1.2001905 1.2575430 1.2812141 1.3305325 1.3631315 1.3745320 1.4107084 1.4535577 1.4885253 1.5155961 1.5235273 1.5369486 1.5637861 1.6374508 1.6453241 1.7124201 1.7771095 1.8169512 1.8355971 1.8593951 1.8935190 1.9232671 1.9602871 1.9670526 1.9747179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.22222 2932 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141461 -6.5141352 -6.5141283 -6.5141239 -6.5119899 -6.5119876 -6.5116693 -6.5116647 -6.5045680 -6.5045600 -6.5045216 -6.5045088 -5.7618990 -5.7618984 -3.3042073 -3.3042065 -3.2771963 -3.2771953 -3.2564807 -3.2564798 -1.5134934 -1.5134420 -1.5098152 -1.5096530 -1.5068811 -1.5067894 -1.5062229 -1.5060896 -1.5033406 -1.5031496 -1.5027763 -1.5027122 -1.5024780 -1.5022270 -1.5016873 -1.5015857 -1.4988901 -1.4987690 -1.4969688 -1.4967823 -0.1980491 -0.1622564 -0.0931994 -0.0666945 0.2874384 0.3181533 0.3743396 0.4095373 0.4565763 0.4642412 0.4746212 0.4844022 0.4959592 0.5025368 0.5219062 0.5284376 0.5391075 0.5438989 0.6755660 0.6938768 0.7052054 0.7265033 0.7547751 0.7567639 0.8573150 0.8894926 1.0136998 1.0751921 1.1309199 1.1811799 1.2288491 1.2839283 1.3126790 1.3520689 1.3584996 1.3853031 1.4510018 1.4824564 1.5053012 1.5418127 1.5681925 1.5713677 1.6458545 1.6874043 1.7336760 1.7596448 1.8175966 1.8364617 1.8581498 1.8758105 1.9346599 1.9658454 1.9902617 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.24444 2933 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141547 -6.5141446 -6.5141381 -6.5141346 -6.5119866 -6.5119838 -6.5116690 -6.5116646 -6.5045685 -6.5045566 -6.5045200 -6.5045054 -5.7618941 -5.7618936 -3.3042916 -3.3042906 -3.2771882 -3.2771869 -3.2564735 -3.2564724 -1.5131228 -1.5130137 -1.5099984 -1.5098670 -1.5068024 -1.5066236 -1.5059170 -1.5058303 -1.5034636 -1.5032742 -1.5029652 -1.5028129 -1.5025253 -1.5022354 -1.5014866 -1.5013521 -1.4988751 -1.4987123 -1.4969581 -1.4967496 -0.1879478 -0.1529967 -0.0826900 -0.0571370 0.2930614 0.3213403 0.3708249 0.4011166 0.4498963 0.4536428 0.4719395 0.4800658 0.4915336 0.4954067 0.5187532 0.5264296 0.5386360 0.5423249 0.6695082 0.6838355 0.6978881 0.7210998 0.7497832 0.7613880 0.8601494 0.8918060 1.0080001 1.0611841 1.1186598 1.1624652 1.2029204 1.2800168 1.2888041 1.3325376 1.3549464 1.3654743 1.4450328 1.4631356 1.5062197 1.5394811 1.5758282 1.6145770 1.6635546 1.7098254 1.7581629 1.7739331 1.8186028 1.8359939 1.8455460 1.8640193 1.9383458 1.9670706 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 93 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= 0.41667 0.31818 0.26667 2934 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141657 -6.5141593 -6.5141531 -6.5141459 -6.5119859 -6.5119844 -6.5116695 -6.5116643 -6.5045685 -6.5045564 -6.5045201 -6.5045040 -5.7618893 -5.7618889 -3.3043766 -3.3043765 -3.2771804 -3.2771790 -3.2564668 -3.2564654 -1.5127756 -1.5126518 -1.5102572 -1.5100910 -1.5069165 -1.5067311 -1.5053952 -1.5053756 -1.5036380 -1.5034399 -1.5031636 -1.5030510 -1.5024965 -1.5022494 -1.5012458 -1.5011239 -1.4988308 -1.4986955 -1.4969664 -1.4967659 -0.1770419 -0.1430746 -0.0713286 -0.0469006 0.2970097 0.3220268 0.3666972 0.3916127 0.4355990 0.4452363 0.4678712 0.4783641 0.4822096 0.4942960 0.5130530 0.5210601 0.5401636 0.5441777 0.6647160 0.6750607 0.6944677 0.7194594 0.7493101 0.7674786 0.8624593 0.8932200 0.9999580 1.0468085 1.1103536 1.1427215 1.1808871 1.2545443 1.2796852 1.3077187 1.3520231 1.3559521 1.4367502 1.4443998 1.5117116 1.5410480 1.5602141 1.6571702 1.6962259 1.7029527 1.7943145 1.8058927 1.8162134 1.8274737 1.8373591 1.8659126 1.9356172 1.9692241 1.9964797 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.31818 0.28889 2935 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141710 -6.5141667 -6.5141549 -6.5141495 -6.5119862 -6.5119825 -6.5116677 -6.5116634 -6.5045690 -6.5045548 -6.5045173 -6.5045033 -5.7618845 -5.7618841 -3.3044599 -3.3044592 -3.2771726 -3.2771712 -3.2564598 -3.2564588 -1.5124143 -1.5122786 -1.5104502 -1.5102572 -1.5070158 -1.5068502 -1.5048134 -1.5047293 -1.5037671 -1.5035537 -1.5033316 -1.5032118 -1.5024340 -1.5022149 -1.5009732 -1.5008583 -1.4987895 -1.4986382 -1.4969858 -1.4968108 -0.1653998 -0.1325883 -0.0591844 -0.0360946 0.2974625 0.3190934 0.3619600 0.3818587 0.4206519 0.4355548 0.4628038 0.4727734 0.4788565 0.4940117 0.5071772 0.5145776 0.5428187 0.5475017 0.6609968 0.6686392 0.6944028 0.7211636 0.7509182 0.7746866 0.8636372 0.8933364 0.9909609 1.0341143 1.1019922 1.1246284 1.1622964 1.2254157 1.2705261 1.2809989 1.3416665 1.3591391 1.4159451 1.4435008 1.5185235 1.5381524 1.5464114 1.6599648 1.7147659 1.7436390 1.7952025 1.8074652 1.8227520 1.8358148 1.8522428 1.8876480 1.9322306 1.9735546 1.9935662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.31111 2936 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141824 -6.5141782 -6.5141618 -6.5141572 -6.5119843 -6.5119794 -6.5116678 -6.5116622 -6.5045678 -6.5045530 -6.5045145 -6.5044998 -5.7618800 -5.7618796 -3.3045408 -3.3045401 -3.2771652 -3.2771633 -3.2564529 -3.2564520 -1.5121185 -1.5119720 -1.5106017 -1.5104442 -1.5071741 -1.5070205 -1.5044366 -1.5043256 -1.5038133 -1.5035631 -1.5034856 -1.5033217 -1.5023547 -1.5021444 -1.5006968 -1.5005934 -1.4987488 -1.4986080 -1.4969830 -1.4967907 -0.1531156 -0.1216703 -0.0463551 -0.0248722 0.2923283 0.3123919 0.3549733 0.3733353 0.4062366 0.4284840 0.4573268 0.4639505 0.4802085 0.4928437 0.5031687 0.5085851 0.5459672 0.5511446 0.6585120 0.6645710 0.6969534 0.7247003 0.7535048 0.7829000 0.8628459 0.8920816 0.9827409 1.0247303 1.0859734 1.1148713 1.1465950 1.1969002 1.2524798 1.2606792 1.3323283 1.3622006 1.3981983 1.4478219 1.5133194 1.5299641 1.5529571 1.6371982 1.7350356 1.7765256 1.7959477 1.7985533 1.8254833 1.8334097 1.8970403 1.9088307 1.9451635 1.9817489 1.9974380 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)) : 0.060 5741.202 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 = 0.2 K= 0.41667 0.31818 0.33333 2937 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141907 -6.5141878 -6.5141654 -6.5141641 -6.5119790 -6.5119786 -6.5116678 -6.5116614 -6.5045659 -6.5045521 -6.5045111 -6.5044967 -5.7618757 -5.7618753 -3.3046168 -3.3046165 -3.2771581 -3.2771561 -3.2564461 -3.2564455 -1.5118417 -1.5117008 -1.5107094 -1.5105874 -1.5073264 -1.5072068 -1.5043406 -1.5041988 -1.5038212 -1.5036804 -1.5032203 -1.5031615 -1.5022811 -1.5020871 -1.5004158 -1.5003149 -1.4987081 -1.4985841 -1.4969571 -1.4967848 -0.1403131 -0.1104979 -0.0329754 -0.0134415 0.2814335 0.3023994 0.3436378 0.3642700 0.3963927 0.4262120 0.4520166 0.4559595 0.4814643 0.4902667 0.5013058 0.5042366 0.5492829 0.5546425 0.6572820 0.6624583 0.7013796 0.7285213 0.7567415 0.7920517 0.8592327 0.8899770 0.9766234 1.0194696 1.0655286 1.1073286 1.1359777 1.1699069 1.2263551 1.2466927 1.3249289 1.3574891 1.3926159 1.4518084 1.4973240 1.5377045 1.5606503 1.6138782 1.7220012 1.7706209 1.7977553 1.8118085 1.8320996 1.8602487 1.9144854 1.9370247 1.9741364 1.9965625 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)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.35556 2938 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141992 -6.5141987 -6.5141726 -6.5141714 -6.5119810 -6.5119767 -6.5116642 -6.5116622 -6.5045630 -6.5045514 -6.5045096 -6.5044944 -5.7618717 -5.7618713 -3.3046877 -3.3046863 -3.2771513 -3.2771496 -3.2564397 -3.2564392 -1.5116878 -1.5115197 -1.5108332 -1.5106624 -1.5074565 -1.5073597 -1.5044392 -1.5042898 -1.5039069 -1.5038167 -1.5028327 -1.5028066 -1.5022057 -1.5020003 -1.5001745 -1.5000615 -1.4986425 -1.4985316 -1.4969533 -1.4968607 -0.1271632 -0.0993135 -0.0192372 -0.0020888 0.2670408 0.2898615 0.3283029 0.3501833 0.3953402 0.4281920 0.4473960 0.4490630 0.4818449 0.4872217 0.4996555 0.5026618 0.5525667 0.5577611 0.6570839 0.6617720 0.7071142 0.7313484 0.7606346 0.8020518 0.8526111 0.8877798 0.9730699 1.0181475 1.0459359 1.0950461 1.1307415 1.1465093 1.2011261 1.2310097 1.3170678 1.3498201 1.3954985 1.4492142 1.4934623 1.5437908 1.5683236 1.5948922 1.7006871 1.7507972 1.7874306 1.7972383 1.8765220 1.8945766 1.9250395 1.9644101 1.9939548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.37778 2939 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5142010 -6.5141777 -6.5141764 -6.5119792 -6.5119765 -6.5116651 -6.5116616 -6.5045664 -6.5045494 -6.5045068 -6.5044916 -5.7618681 -5.7618678 -3.3047499 -3.3047495 -3.2771455 -3.2771441 -3.2564342 -3.2564335 -1.5116158 -1.5114306 -1.5107949 -1.5106403 -1.5075763 -1.5075224 -1.5044995 -1.5044665 -1.5040600 -1.5039786 -1.5025162 -1.5024164 -1.5020142 -1.5018847 -1.4998945 -1.4997902 -1.4986256 -1.4985115 -1.4969411 -1.4968805 -0.1138977 -0.0884435 -0.0054176 0.0088025 0.2516715 0.2761513 0.3104811 0.3327993 0.4000512 0.4328792 0.4433699 0.4439147 0.4808232 0.4844505 0.4985634 0.5024753 0.5556660 0.5603648 0.6576201 0.6620285 0.7136888 0.7325065 0.7650637 0.8127354 0.8439531 0.8857679 0.9716766 1.0197525 1.0293037 1.0805815 1.1167194 1.1372689 1.1777394 1.2145118 1.3061206 1.3493273 1.3939595 1.4456329 1.5014484 1.5404142 1.5754921 1.5878914 1.6792328 1.7290781 1.7719309 1.7806260 1.9142944 1.9208648 1.9512111 1.9824013 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 90 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 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.40000 2940 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142159 -6.5142151 -6.5141838 -6.5141820 -6.5119784 -6.5119755 -6.5116701 -6.5116617 -6.5045663 -6.5045519 -6.5045056 -6.5044871 -5.7618649 -5.7618648 -3.3048049 -3.3048047 -3.2771404 -3.2771391 -3.2564296 -3.2564291 -1.5116410 -1.5114588 -1.5107389 -1.5106239 -1.5077170 -1.5076699 -1.5046363 -1.5045797 -1.5041805 -1.5041245 -1.5023711 -1.5022195 -1.5017547 -1.5016959 -1.4996857 -1.4996075 -1.4985959 -1.4984971 -1.4969344 -1.4968753 -0.1008382 -0.0783305 0.0080800 0.0187448 0.2372309 0.2627882 0.2918490 0.3146246 0.4069060 0.4373227 0.4404936 0.4418429 0.4785750 0.4820040 0.4984138 0.5023422 0.5584309 0.5623997 0.6585629 0.6628053 0.7205801 0.7322245 0.7694582 0.8237087 0.8349452 0.8836791 0.9713681 1.0163855 1.0232204 1.0672039 1.0974241 1.1349815 1.1575895 1.1984430 1.2951117 1.3551601 1.3826954 1.4505715 1.5110717 1.5294831 1.5837632 1.5913310 1.6604731 1.7067389 1.7541261 1.7635700 1.9260495 1.9606291 1.9793549 1.9985087 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 89 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 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.42222 2941 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142221 -6.5141894 -6.5141869 -6.5119768 -6.5119730 -6.5116689 -6.5116636 -6.5045659 -6.5045520 -6.5045016 -6.5044859 -5.7618625 -5.7618623 -3.3048504 -3.3048499 -3.2771361 -3.2771350 -3.2564261 -3.2564250 -1.5116681 -1.5115170 -1.5106578 -1.5105439 -1.5078287 -1.5078070 -1.5047190 -1.5046768 -1.5042769 -1.5042245 -1.5022980 -1.5020973 -1.5014655 -1.5014545 -1.4995125 -1.4994211 -1.4985887 -1.4984588 -1.4969149 -1.4968816 -0.0884225 -0.0695482 0.0206668 0.0271918 0.2251254 0.2510810 0.2740290 0.2969146 0.4138213 0.4345812 0.4413443 0.4465205 0.4756849 0.4795327 0.4986909 0.5019766 0.5607263 0.5639024 0.6596532 0.6637868 0.7266362 0.7317436 0.7731181 0.8261886 0.8353551 0.8811642 0.9710711 1.0079122 1.0262836 1.0571718 1.0809754 1.1276625 1.1445146 1.1837895 1.2876391 1.3604835 1.3707684 1.4595393 1.5037033 1.5366135 1.5864804 1.6000040 1.6484379 1.6844729 1.7358633 1.7466612 1.9371488 1.9921862 1.9990817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 87 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 1059.669 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.44444 2942 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142269 -6.5141921 -6.5141903 -6.5119763 -6.5119716 -6.5116682 -6.5116622 -6.5045640 -6.5045520 -6.5045000 -6.5044821 -5.7618604 -5.7618603 -3.3048851 -3.3048844 -3.2771325 -3.2771316 -3.2564225 -3.2564220 -1.5117001 -1.5115761 -1.5105663 -1.5104752 -1.5078799 -1.5078759 -1.5047839 -1.5047529 -1.5043383 -1.5043028 -1.5022564 -1.5020424 -1.5012481 -1.5012201 -1.4993637 -1.4992431 -1.4985484 -1.4984359 -1.4969021 -1.4968830 -0.0772343 -0.0627993 0.0314447 0.0337415 0.2163435 0.2418680 0.2588472 0.2806374 0.4193001 0.4317720 0.4432430 0.4531604 0.4724204 0.4767995 0.4990398 0.5013899 0.5624229 0.5649773 0.6606740 0.6647241 0.7281651 0.7346799 0.7757710 0.8199728 0.8454850 0.8782140 0.9704052 1.0020825 1.0282255 1.0519379 1.0686960 1.1153696 1.1388938 1.1709554 1.2854037 1.3463284 1.3801279 1.4610526 1.4983100 1.5531587 1.5781927 1.6121127 1.6458477 1.6632683 1.7185123 1.7304854 1.9483755 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 88 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)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1078.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.46667 2943 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142354 -6.5142314 -6.5141984 -6.5141934 -6.5119754 -6.5119722 -6.5116696 -6.5116614 -6.5045633 -6.5045525 -6.5045006 -6.5044828 -5.7618591 -5.7618590 -3.3049094 -3.3049084 -3.2771302 -3.2771297 -3.2564208 -3.2564201 -1.5117673 -1.5116346 -1.5105305 -1.5104368 -1.5079633 -1.5079338 -1.5048885 -1.5048157 -1.5044368 -1.5043737 -1.5022055 -1.5020228 -1.5010782 -1.5010542 -1.4992671 -1.4991821 -1.4985109 -1.4984150 -1.4969654 -1.4968952 -0.0680047 -0.0588345 0.0375051 0.0400400 0.2112966 0.2348317 0.2490571 0.2669143 0.4227051 0.4295927 0.4469966 0.4593192 0.4689560 0.4736350 0.4993351 0.5007031 0.5634473 0.5657340 0.6614547 0.6654318 0.7274949 0.7383521 0.7777508 0.8154754 0.8540193 0.8752740 0.9696352 0.9973648 1.0303876 1.0488124 1.0617560 1.1048317 1.1366448 1.1601358 1.2883296 1.3303394 1.3943928 1.4485866 1.5083854 1.5604982 1.5741558 1.6212434 1.6435317 1.6514771 1.7040131 1.7159230 1.9592288 1.9979873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.31818 0.48889 2944 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142353 -6.5142313 -6.5141984 -6.5141937 -6.5119750 -6.5119718 -6.5116695 -6.5116608 -6.5045625 -6.5045520 -6.5045001 -6.5044814 -5.7618585 -5.7618584 -3.3049207 -3.3049200 -3.2771291 -3.2771286 -3.2564196 -3.2564188 -1.5117665 -1.5116458 -1.5104993 -1.5104100 -1.5080130 -1.5079540 -1.5048628 -1.5048020 -1.5044405 -1.5043842 -1.5021744 -1.5019838 -1.5010090 -1.5009764 -1.4992153 -1.4991406 -1.4984882 -1.4984027 -1.4969620 -1.4969059 -0.0615715 -0.0582228 0.0395719 0.0444038 0.2094552 0.2298789 0.2464472 0.2576629 0.4244544 0.4281472 0.4505581 0.4642379 0.4664601 0.4699656 0.4996387 0.5001108 0.5638950 0.5661538 0.6618805 0.6658092 0.7270675 0.7401804 0.7791011 0.8129439 0.8593618 0.8730911 0.9691398 0.9942351 1.0347858 1.0428403 1.0608581 1.0987038 1.1371048 1.1526591 1.2940182 1.3181376 1.4088792 1.4332138 1.5240982 1.5442143 1.5926135 1.6118352 1.6451284 1.6513953 1.6962540 1.7054247 1.9677436 1.9916632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 721 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 721 128 allocate hpanel 0.7 MB dimensions 721 128 allocate spanelus 0.7 MB dimensions 721 128 allocate slen 0.7 MB dimensions 721 128 allocate x2 0.7 MB dimensions 721 128 allocate legendre 9.2 MB dimensions 721 13 128 allocate al,bl (row) 0.2 MB dimensions 721 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 721 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 721 4 allocate phsc 0.0 MB dimensions 721 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 6246.756 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6246.756 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2939.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 1247.618 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.36364 0.00000 2945 MATRIX SIZE 721 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140928 -6.5140835 -6.5140719 -6.5140655 -6.5120041 -6.5120029 -6.5116794 -6.5116668 -6.5045810 -6.5045719 -6.5045403 -6.5045179 -5.7619274 -5.7619267 -3.3037070 -3.3037043 -3.2772439 -3.2772427 -3.2565232 -3.2565213 -1.5162384 -1.5161255 -1.5103956 -1.5103372 -1.5085535 -1.5083545 -1.5054070 -1.5052974 -1.5035151 -1.5033325 -1.5029289 -1.5026793 -1.5016510 -1.5016434 -1.5014649 -1.5013725 -1.4990368 -1.4989718 -1.4970419 -1.4969126 -0.2411786 -0.2076977 -0.1503905 -0.1232123 0.2652765 0.3014104 0.3764753 0.4373522 0.4626236 0.4761284 0.4920356 0.4938148 0.5136919 0.5160683 0.5166751 0.5254391 0.5373137 0.5477751 0.6999201 0.7079512 0.8306594 0.8575775 0.8655651 0.9186340 0.9325471 0.9714283 1.0188031 1.1016593 1.1558427 1.1655314 1.2359086 1.2763157 1.3213046 1.3470263 1.4413059 1.4528641 1.4745656 1.4939773 1.5458285 1.5752947 1.6195125 1.6209580 1.6619266 1.6852738 1.6935029 1.7121999 1.7441209 1.7700463 1.7991592 1.8010151 1.8404282 1.8693809 1.8753101 1.9069926 1.9307436 1.9555668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3071.682 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.36364 0.02222 2946 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140791 -6.5140718 -6.5140632 -6.5120040 -6.5120016 -6.5116761 -6.5116654 -6.5045811 -6.5045691 -6.5045391 -6.5045184 -5.7619270 -5.7619264 -3.3037120 -3.3037103 -3.2772431 -3.2772420 -3.2565220 -3.2565208 -1.5161862 -1.5160724 -1.5103043 -1.5102262 -1.5085265 -1.5083730 -1.5054072 -1.5052748 -1.5035075 -1.5032992 -1.5029164 -1.5026641 -1.5016539 -1.5016335 -1.5014204 -1.5013948 -1.4990371 -1.4989254 -1.4970384 -1.4969145 -0.2406773 -0.2072271 -0.1498626 -0.1227175 0.2657105 0.3018158 0.3765874 0.4371246 0.4627293 0.4752857 0.4923467 0.4938743 0.5124379 0.5141046 0.5190465 0.5272766 0.5372167 0.5478241 0.7000359 0.7081102 0.8302077 0.8575165 0.8605254 0.9136156 0.9251970 0.9647387 1.0197903 1.1028279 1.1638073 1.1738397 1.2364690 1.2777727 1.3255612 1.3501377 1.4369978 1.4496733 1.4694923 1.4879758 1.5483234 1.5699535 1.6040865 1.6367759 1.6566263 1.6795288 1.6934864 1.7185278 1.7437844 1.7735484 1.7995943 1.8087439 1.8426295 1.8726766 1.8782245 1.9060916 1.9313863 1.9604221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.36364 0.04444 2947 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140925 -6.5140794 -6.5140765 -6.5140669 -6.5120047 -6.5120004 -6.5116743 -6.5116675 -6.5045788 -6.5045687 -6.5045390 -6.5045188 -5.7619260 -5.7619254 -3.3037301 -3.3037279 -3.2772412 -3.2772404 -3.2565210 -3.2565194 -1.5160689 -1.5159393 -1.5101578 -1.5101087 -1.5085795 -1.5084543 -1.5054661 -1.5053281 -1.5034671 -1.5032744 -1.5028834 -1.5026359 -1.5017405 -1.5016991 -1.5014734 -1.5014462 -1.4990479 -1.4989171 -1.4970323 -1.4968960 -0.2391747 -0.2058169 -0.1482797 -0.1212347 0.2670051 0.3030234 0.3769015 0.4364095 0.4630075 0.4731695 0.4923320 0.4946806 0.5102376 0.5120607 0.5220011 0.5313523 0.5368925 0.5479478 0.7003647 0.7085695 0.8274179 0.8482157 0.8570054 0.9001187 0.9059756 0.9470681 1.0221832 1.1056655 1.1850229 1.1959102 1.2380825 1.2805624 1.3373355 1.3587072 1.4232645 1.4387915 1.4639335 1.4775787 1.5343294 1.5661486 1.5940785 1.6168411 1.6693496 1.6745942 1.7006855 1.7157370 1.7490533 1.7808002 1.8054978 1.8244894 1.8539535 1.8691395 1.8937395 1.9108008 1.9294338 1.9716892 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.36364 0.06667 2948 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140868 -6.5140768 -6.5140732 -6.5120039 -6.5119990 -6.5116730 -6.5116679 -6.5045760 -6.5045690 -6.5045391 -6.5045211 -5.7619244 -5.7619238 -3.3037594 -3.3037574 -3.2772386 -3.2772378 -3.2565190 -3.2565173 -1.5158920 -1.5157843 -1.5099142 -1.5098951 -1.5086292 -1.5085076 -1.5055047 -1.5053791 -1.5034238 -1.5032225 -1.5028463 -1.5026001 -1.5018823 -1.5018397 -1.5015416 -1.5014956 -1.4990591 -1.4989118 -1.4970074 -1.4968973 -0.2366737 -0.2034707 -0.1456441 -0.1187668 0.2691434 0.3050149 0.3773523 0.4351281 0.4632891 0.4706283 0.4916526 0.4959817 0.5082795 0.5105970 0.5248614 0.5358054 0.5366702 0.5481014 0.7008890 0.7092935 0.8150349 0.8386848 0.8540627 0.8801837 0.8830549 0.9227973 1.0250526 1.1089099 1.2142640 1.2259327 1.2406235 1.2816903 1.3515739 1.3685385 1.4079836 1.4242366 1.4595233 1.4727965 1.5113224 1.5555605 1.5782355 1.5869582 1.6637304 1.6903394 1.6943415 1.7309476 1.7566155 1.7888224 1.8162723 1.8412998 1.8636222 1.8791329 1.9049920 1.9172563 1.9387022 1.9851464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.36364 0.08889 2949 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140959 -6.5140897 -6.5140797 -6.5140776 -6.5120029 -6.5119967 -6.5116726 -6.5116673 -6.5045749 -6.5045674 -6.5045369 -6.5045210 -5.7619221 -5.7619216 -3.3037984 -3.3037972 -3.2772348 -3.2772338 -3.2565156 -3.2565142 -1.5156772 -1.5155449 -1.5096257 -1.5096130 -1.5087059 -1.5085873 -1.5055571 -1.5054412 -1.5033717 -1.5031769 -1.5027972 -1.5025479 -1.5019499 -1.5019166 -1.5016226 -1.5015745 -1.4990445 -1.4989047 -1.4969993 -1.4968682 -0.2331793 -0.2001949 -0.1419599 -0.1153198 0.2720956 0.3077529 0.3778295 0.4331739 0.4630495 0.4687162 0.4906952 0.4966803 0.5073421 0.5098113 0.5272117 0.5350073 0.5413257 0.5482149 0.7015490 0.7102010 0.7926569 0.8327224 0.8420006 0.8544007 0.8718399 0.8955941 1.0278493 1.1115831 1.2425670 1.2457968 1.2576200 1.2808700 1.3548291 1.3694915 1.4037059 1.4192402 1.4558115 1.4745452 1.4958216 1.5335869 1.5565046 1.5590881 1.6459151 1.6699019 1.7252795 1.7461043 1.7751453 1.7970032 1.8235015 1.8606401 1.8652800 1.8836121 1.9247706 1.9298768 1.9658982 1.9962655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.41667 0.36364 0.11111 2950 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140967 -6.5140951 -6.5140861 -6.5140833 -6.5120008 -6.5119956 -6.5116722 -6.5116668 -6.5045733 -6.5045628 -6.5045363 -6.5045206 -5.7619193 -5.7619188 -3.3038476 -3.3038471 -3.2772300 -3.2772292 -3.2565104 -3.2565101 -1.5153731 -1.5152595 -1.5092621 -1.5092589 -1.5088336 -1.5087017 -1.5056401 -1.5055384 -1.5032989 -1.5030893 -1.5027160 -1.5024763 -1.5020409 -1.5020021 -1.5017117 -1.5016888 -1.4990167 -1.4988720 -1.4969970 -1.4968683 -0.2286993 -0.1959994 -0.1372335 -0.1109023 0.2758134 0.3111798 0.3781731 0.4304380 0.4617048 0.4683676 0.4894864 0.4961697 0.5079181 0.5096864 0.5285543 0.5331467 0.5458571 0.5482005 0.7022548 0.7110612 0.7680094 0.8144887 0.8188650 0.8420295 0.8650936 0.8732592 1.0303420 1.1130999 1.2434591 1.2578491 1.2784955 1.2964094 1.3476940 1.3623756 1.3997629 1.4258050 1.4632766 1.4783361 1.4939603 1.5099718 1.5312315 1.5408205 1.6210790 1.6468632 1.7499184 1.7619568 1.7895539 1.8166191 1.8295062 1.8542873 1.8683182 1.9005311 1.9480453 1.9600333 1.9894274 1.9968036 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 95 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 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.13333 2951 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5141005 -6.5140913 -6.5140889 -6.5119988 -6.5119923 -6.5116725 -6.5116661 -6.5045712 -6.5045612 -6.5045348 -6.5045201 -5.7619160 -5.7619154 -3.3039062 -3.3039056 -3.2772248 -3.2772238 -3.2565056 -3.2565050 -1.5150398 -1.5149553 -1.5090427 -1.5089088 -1.5087619 -1.5087340 -1.5057528 -1.5056604 -1.5032261 -1.5030814 -1.5026189 -1.5024474 -1.5020884 -1.5020418 -1.5018399 -1.5018224 -1.4989819 -1.4988624 -1.4969718 -1.4968641 -0.2232445 -0.1908978 -0.1314735 -0.1055263 0.2802252 0.3152068 0.3781791 0.4268450 0.4599109 0.4691092 0.4878721 0.4947331 0.5095316 0.5102619 0.5281522 0.5304988 0.5476273 0.5495838 0.7028019 0.7111741 0.7449358 0.7899427 0.7921007 0.8285475 0.8513887 0.8723545 1.0323544 1.1130128 1.2311644 1.2586263 1.2784558 1.3217412 1.3341054 1.3729205 1.3896576 1.4325070 1.4678391 1.4732135 1.4885383 1.5100913 1.5231236 1.5398386 1.5944523 1.6216796 1.7520218 1.7872377 1.7965565 1.8242981 1.8402306 1.8596518 1.8710466 1.9263240 1.9644481 1.9754985 1.9950803 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.15556 2952 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5141102 -6.5141035 -6.5140968 -6.5119966 -6.5119936 -6.5116720 -6.5116678 -6.5045699 -6.5045605 -6.5045330 -6.5045196 -5.7619122 -5.7619117 -3.3039732 -3.3039725 -3.2772187 -3.2772175 -3.2565001 -3.2564994 -1.5147033 -1.5146382 -1.5091912 -1.5090443 -1.5083698 -1.5083226 -1.5058961 -1.5058006 -1.5031597 -1.5030672 -1.5025874 -1.5024629 -1.5021490 -1.5021073 -1.5019962 -1.5019073 -1.4989492 -1.4988452 -1.4969651 -1.4968790 -0.2168291 -0.1849086 -0.1246915 -0.0992096 0.2852246 0.3196993 0.3776078 0.4223665 0.4584300 0.4701995 0.4855992 0.4929739 0.5103231 0.5121525 0.5247874 0.5278859 0.5466980 0.5513602 0.7026787 0.7080793 0.7273052 0.7660293 0.7683400 0.8038797 0.8503657 0.8744825 1.0336119 1.1107824 1.2099038 1.2571137 1.2670589 1.3127868 1.3337470 1.3826708 1.3913133 1.4357037 1.4523108 1.4685465 1.4940936 1.5022607 1.5478654 1.5649201 1.5743782 1.5963661 1.7492639 1.7775334 1.8145478 1.8276209 1.8396601 1.8730172 1.9031965 1.9350848 1.9558114 1.9903950 1.9978377 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) : 0.0 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.17778 2953 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141207 -6.5141174 -6.5141114 -6.5141036 -6.5119956 -6.5119908 -6.5116677 -6.5116634 -6.5045655 -6.5045575 -6.5045285 -6.5045173 -5.7619080 -5.7619075 -3.3040466 -3.3040454 -3.2772118 -3.2772098 -3.2564939 -3.2564932 -1.5142780 -1.5141901 -1.5093781 -1.5092315 -1.5078293 -1.5077919 -1.5060305 -1.5059044 -1.5031340 -1.5030550 -1.5026133 -1.5025118 -1.5022195 -1.5020950 -1.5020014 -1.5018998 -1.4989059 -1.4988033 -1.4969639 -1.4967996 -0.2094718 -0.1780555 -0.1169026 -0.0919732 0.2906483 0.3244489 0.3762153 0.4170029 0.4574666 0.4712250 0.4823570 0.4912060 0.5085953 0.5138765 0.5203669 0.5253276 0.5448808 0.5507368 0.6973070 0.7019783 0.7184628 0.7433665 0.7530277 0.7798009 0.8523109 0.8773727 1.0336327 1.1057004 1.1873570 1.2358311 1.2717659 1.2863520 1.3307915 1.3756981 1.3832445 1.4186594 1.4625804 1.4843788 1.5011067 1.5074167 1.5406822 1.5689280 1.5977664 1.6061111 1.7364535 1.7720979 1.8162000 1.8229664 1.8433840 1.8923154 1.9218266 1.9438978 1.9575383 1.9875018 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)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.20000 2954 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141373 -6.5141275 -6.5141201 -6.5141137 -6.5119922 -6.5119894 -6.5116695 -6.5116639 -6.5045643 -6.5045555 -6.5045270 -6.5045183 -5.7619036 -5.7619031 -3.3041254 -3.3041243 -3.2772044 -3.2772026 -3.2564874 -3.2564871 -1.5139086 -1.5138226 -1.5095712 -1.5094432 -1.5073283 -1.5072881 -1.5062140 -1.5060629 -1.5032038 -1.5030813 -1.5027219 -1.5026230 -1.5023383 -1.5021992 -1.5019013 -1.5017823 -1.4988985 -1.4987756 -1.4969614 -1.4967824 -0.2011979 -0.1703717 -0.1081280 -0.0838477 0.2962377 0.3291073 0.3738043 0.4107316 0.4568511 0.4718130 0.4775515 0.4894445 0.5018326 0.5114254 0.5191566 0.5248472 0.5420310 0.5473570 0.6861780 0.6975770 0.7111418 0.7268717 0.7466360 0.7599441 0.8551365 0.8806663 1.0316688 1.0970570 1.1667787 1.2124903 1.2586604 1.2784596 1.3161302 1.3581003 1.3728003 1.3911928 1.4727184 1.4886942 1.5160506 1.5303567 1.5421370 1.5519269 1.6392082 1.6411187 1.7229946 1.7708409 1.8060171 1.8215672 1.8445602 1.8847495 1.9288683 1.9673113 1.9824808 1.9888916 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.22222 2955 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141472 -6.5141346 -6.5141279 -6.5141246 -6.5119882 -6.5119845 -6.5116693 -6.5116631 -6.5045633 -6.5045542 -6.5045250 -6.5045115 -5.7618988 -5.7618984 -3.3042074 -3.3042066 -3.2771960 -3.2771949 -3.2564802 -3.2564797 -1.5134929 -1.5134187 -1.5097507 -1.5096245 -1.5069119 -1.5068398 -1.5062088 -1.5061121 -1.5033161 -1.5031547 -1.5028225 -1.5027128 -1.5024289 -1.5022647 -1.5016919 -1.5015590 -1.4988213 -1.4987404 -1.4969577 -1.4967645 -0.1920390 -0.1618983 -0.0983944 -0.0748725 0.3015668 0.3330560 0.3703452 0.4035239 0.4560021 0.4697344 0.4716798 0.4868409 0.4939889 0.5039097 0.5198084 0.5265239 0.5385547 0.5421347 0.6771373 0.6899582 0.7020175 0.7192920 0.7460973 0.7473869 0.8583483 0.8841150 1.0268762 1.0846637 1.1500867 1.1893610 1.2324845 1.2841731 1.2925521 1.3383806 1.3575026 1.3735726 1.4616347 1.4833835 1.5147555 1.5406853 1.5721104 1.5773988 1.6564762 1.6838645 1.7318175 1.7653825 1.7959288 1.8234167 1.8430395 1.8635375 1.9405238 1.9654342 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.24444 2956 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141545 -6.5141463 -6.5141374 -6.5141352 -6.5119873 -6.5119838 -6.5116688 -6.5116636 -6.5045626 -6.5045522 -6.5045262 -6.5045094 -5.7618940 -5.7618937 -3.3042916 -3.3042907 -3.2771882 -3.2771869 -3.2564731 -3.2564729 -1.5131183 -1.5130038 -1.5099451 -1.5098674 -1.5068198 -1.5066762 -1.5059215 -1.5058457 -1.5034577 -1.5032687 -1.5030096 -1.5028446 -1.5024807 -1.5022857 -1.5014818 -1.5013393 -1.4987934 -1.4987201 -1.4969598 -1.4967730 -0.1820379 -0.1526916 -0.0877382 -0.0651019 0.3058893 0.3351568 0.3661859 0.3953986 0.4537224 0.4579064 0.4702674 0.4820922 0.4894571 0.4959966 0.5178449 0.5261949 0.5364413 0.5388109 0.6700950 0.6804219 0.6961121 0.7167793 0.7399028 0.7510216 0.8616318 0.8874229 1.0187730 1.0693572 1.1379333 1.1660617 1.2091351 1.2648106 1.2854542 1.3199228 1.3356963 1.3679431 1.4438783 1.4717907 1.5178662 1.5428031 1.5948375 1.6189046 1.6677253 1.7155328 1.7577349 1.7673052 1.7963048 1.8220342 1.8342181 1.8531207 1.9477501 1.9568297 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)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.26667 2957 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141656 -6.5141596 -6.5141538 -6.5141462 -6.5119879 -6.5119852 -6.5116691 -6.5116627 -6.5045628 -6.5045519 -6.5045253 -6.5045079 -5.7618892 -5.7618890 -3.3043767 -3.3043765 -3.2771803 -3.2771789 -3.2564663 -3.2564660 -1.5127718 -1.5126402 -1.5102254 -1.5100899 -1.5069231 -1.5067728 -1.5054044 -1.5053984 -1.5036244 -1.5034281 -1.5032054 -1.5030889 -1.5024617 -1.5022821 -1.5012424 -1.5011112 -1.4987501 -1.4986876 -1.4969718 -1.4968026 -0.1712504 -0.1428244 -0.0762074 -0.0546078 0.3079204 0.3336839 0.3620766 0.3866369 0.4433670 0.4487225 0.4674637 0.4775969 0.4834534 0.4933174 0.5121407 0.5207425 0.5375594 0.5408054 0.6645146 0.6720715 0.6940242 0.7175966 0.7383158 0.7570617 0.8646051 0.8901905 1.0078945 1.0528419 1.1282903 1.1437512 1.1886381 1.2358846 1.2784558 1.2945547 1.3312393 1.3607109 1.4237499 1.4642642 1.5241542 1.5487427 1.5843886 1.6646003 1.7016028 1.7067786 1.7816956 1.7906678 1.8013470 1.8248215 1.8311087 1.8552882 1.9442714 1.9578907 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.28889 2958 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141696 -6.5141669 -6.5141540 -6.5141479 -6.5119843 -6.5119828 -6.5116670 -6.5116610 -6.5045608 -6.5045496 -6.5045221 -6.5045045 -5.7618844 -5.7618841 -3.3044596 -3.3044591 -3.2771723 -3.2771711 -3.2564593 -3.2564588 -1.5124064 -1.5122694 -1.5103819 -1.5102345 -1.5070115 -1.5068808 -1.5048215 -1.5047506 -1.5037238 -1.5035233 -1.5033691 -1.5032262 -1.5023953 -1.5022066 -1.5009603 -1.5008384 -1.4987102 -1.4986291 -1.4969601 -1.4967899 -0.1597491 -0.1323937 -0.0638666 -0.0434872 0.3057753 0.3275633 0.3578111 0.3779139 0.4285261 0.4419318 0.4633623 0.4712129 0.4807496 0.4930135 0.5057574 0.5136773 0.5406362 0.5450952 0.6604244 0.6661567 0.6948329 0.7213047 0.7393094 0.7646071 0.8667223 0.8919017 0.9958035 1.0370501 1.1114145 1.1308405 1.1705930 1.2071599 1.2648936 1.2679268 1.3369937 1.3516209 1.4034487 1.4638421 1.5316024 1.5553660 1.5647887 1.6811720 1.7062087 1.7426933 1.7818561 1.7921189 1.8195296 1.8302550 1.8532283 1.8805822 1.9385071 1.9643186 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) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.31111 2959 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141811 -6.5141772 -6.5141592 -6.5141545 -6.5119812 -6.5119787 -6.5116686 -6.5116601 -6.5045602 -6.5045482 -6.5045194 -6.5045011 -5.7618798 -5.7618797 -3.3045403 -3.3045397 -3.2771648 -3.2771633 -3.2564523 -3.2564513 -1.5121313 -1.5119473 -1.5105169 -1.5104167 -1.5071672 -1.5070558 -1.5044323 -1.5043381 -1.5037850 -1.5035229 -1.5034888 -1.5033196 -1.5023189 -1.5021559 -1.5006831 -1.5005720 -1.4986571 -1.4985842 -1.4969530 -1.4968232 -0.1476331 -0.1215296 -0.0508076 -0.0318773 0.2979553 0.3175616 0.3509229 0.3693310 0.4158727 0.4366765 0.4586181 0.4635825 0.4810870 0.4920054 0.5014877 0.5073480 0.5445280 0.5499188 0.6578683 0.6625735 0.6977780 0.7268624 0.7416833 0.7733608 0.8671655 0.8920279 0.9844049 1.0237787 1.0884546 1.1235132 1.1559827 1.1796890 1.2387367 1.2520752 1.3383892 1.3491944 1.3862790 1.4679936 1.5341297 1.5457569 1.5670161 1.6569529 1.7154160 1.7740652 1.7963140 1.7998382 1.8132639 1.8352414 1.8935555 1.9136100 1.9451440 1.9711808 1.9985119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 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= 0.41667 0.36364 0.33333 2960 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141911 -6.5141879 -6.5141669 -6.5141651 -6.5119821 -6.5119814 -6.5116695 -6.5116596 -6.5045611 -6.5045469 -6.5045172 -6.5045004 -5.7618756 -5.7618754 -3.3046172 -3.3046165 -3.2771578 -3.2771567 -3.2564458 -3.2564452 -1.5118742 -1.5117306 -1.5106915 -1.5105971 -1.5073308 -1.5072427 -1.5043684 -1.5042505 -1.5038130 -1.5036910 -1.5032262 -1.5031706 -1.5022637 -1.5021231 -1.5004203 -1.5003140 -1.4986276 -1.4985418 -1.4969810 -1.4968765 -0.1350352 -0.1104057 -0.0371573 -0.0199628 0.2851314 0.3047764 0.3394831 0.3584514 0.4089317 0.4351001 0.4538833 0.4563513 0.4817195 0.4895334 0.4998144 0.5030379 0.5487587 0.5547452 0.6566843 0.6608415 0.7022712 0.7328510 0.7452647 0.7830971 0.8649292 0.8903800 0.9752653 1.0143838 1.0659597 1.1121919 1.1438842 1.1573462 1.2123818 1.2360545 1.3277463 1.3576546 1.3767933 1.4720811 1.5186203 1.5520809 1.5755268 1.6332578 1.6993677 1.7776663 1.7957984 1.8106720 1.8359091 1.8588044 1.9162219 1.9353420 1.9754261 1.9842463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.35556 2961 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142013 -6.5141990 -6.5141739 -6.5141716 -6.5119810 -6.5119793 -6.5116678 -6.5116607 -6.5045609 -6.5045459 -6.5045146 -6.5044983 -5.7618717 -5.7618714 -3.3046880 -3.3046869 -3.2771512 -3.2771502 -3.2564400 -3.2564393 -1.5117236 -1.5115490 -1.5107791 -1.5106676 -1.5074687 -1.5074053 -1.5044452 -1.5043759 -1.5039187 -1.5038409 -1.5028427 -1.5028216 -1.5021720 -1.5020387 -1.5001799 -1.5000550 -1.4985939 -1.4985048 -1.4969769 -1.4968816 -0.1221343 -0.0992572 -0.0230960 -0.0080002 0.2695468 0.2901815 0.3240258 0.3434927 0.4087167 0.4369612 0.4495083 0.4503260 0.4813809 0.4868687 0.4986078 0.5017154 0.5530622 0.5593228 0.6565536 0.6604333 0.7079409 0.7374992 0.7506720 0.7935770 0.8592468 0.8873774 0.9691593 1.0093528 1.0456533 1.0971441 1.1232506 1.1495489 1.1875453 1.2191753 1.3152616 1.3632140 1.3790381 1.4678008 1.5121670 1.5614594 1.5793874 1.6158793 1.6782379 1.7663569 1.7813098 1.8058711 1.8794936 1.8944837 1.9226807 1.9514854 1.9936882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3035.841 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.37778 2962 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5142023 -6.5141778 -6.5141746 -6.5119786 -6.5119773 -6.5116681 -6.5116605 -6.5045593 -6.5045455 -6.5045120 -6.5044956 -5.7618680 -5.7618678 -3.3047500 -3.3047496 -3.2771455 -3.2771443 -3.2564344 -3.2564337 -1.5116420 -1.5114439 -1.5107275 -1.5106435 -1.5076003 -1.5075499 -1.5045359 -1.5044771 -1.5040600 -1.5039843 -1.5024996 -1.5024428 -1.5019707 -1.5018954 -1.4998996 -1.4997705 -1.4985518 -1.4985201 -1.4969638 -1.4968589 -0.1091753 -0.0883986 -0.0088879 0.0036602 0.2533100 0.2749490 0.3061947 0.3260221 0.4125533 0.4404047 0.4452898 0.4470505 0.4797818 0.4845939 0.4980805 0.5018214 0.5572377 0.5634758 0.6571354 0.6608876 0.7145367 0.7399532 0.7578813 0.8044632 0.8503809 0.8837322 0.9658213 1.0077836 1.0288326 1.0816569 1.1008398 1.1457172 1.1648389 1.2023570 1.3038669 1.3682450 1.3866127 1.4552074 1.5182583 1.5665465 1.5730408 1.6148445 1.6577600 1.7487364 1.7661465 1.7961758 1.9154631 1.9218093 1.9405539 1.9616365 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.40000 2963 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142152 -6.5141843 -6.5141832 -6.5119805 -6.5119772 -6.5116721 -6.5116619 -6.5045601 -6.5045475 -6.5045154 -6.5044946 -5.7618650 -5.7618648 -3.3048050 -3.3048048 -3.2771409 -3.2771395 -3.2564300 -3.2564294 -1.5116550 -1.5115072 -1.5106789 -1.5106271 -1.5077457 -1.5077075 -1.5046740 -1.5046193 -1.5042059 -1.5041502 -1.5023852 -1.5022590 -1.5017395 -1.5016976 -1.4996967 -1.4995828 -1.4985636 -1.4985052 -1.4969866 -1.4969174 -0.0964955 -0.0782546 0.0050733 0.0145584 0.2380226 0.2602429 0.2877637 0.3078692 0.4176869 0.4390618 0.4456907 0.4477828 0.4775134 0.4824784 0.4983964 0.5019864 0.5610862 0.5670741 0.6580847 0.6617964 0.7218664 0.7407581 0.7656722 0.8150451 0.8399159 0.8799152 0.9641012 1.0064450 1.0180770 1.0676452 1.0810562 1.1389812 1.1457246 1.1865163 1.2962533 1.3761207 1.3893104 1.4464629 1.5261020 1.5511933 1.5797639 1.6230889 1.6418308 1.7282369 1.7503762 1.7834557 1.9246661 1.9545146 1.9666324 1.9731701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.42222 2964 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142213 -6.5141889 -6.5141872 -6.5119812 -6.5119749 -6.5116707 -6.5116608 -6.5045595 -6.5045476 -6.5045143 -6.5044914 -5.7618624 -5.7618623 -3.3048502 -3.3048499 -3.2771365 -3.2771351 -3.2564267 -3.2564255 -1.5116793 -1.5115626 -1.5105888 -1.5105456 -1.5078254 -1.5077997 -1.5047571 -1.5047116 -1.5042943 -1.5042518 -1.5023218 -1.5021472 -1.5015114 -1.5014626 -1.4995141 -1.4993942 -1.4985326 -1.4984702 -1.4969854 -1.4968875 -0.0845480 -0.0693678 0.0182009 0.0241387 0.2249411 0.2470725 0.2704268 0.2902737 0.4221841 0.4358357 0.4466615 0.4533123 0.4749900 0.4803991 0.4989827 0.5019176 0.5644115 0.5700360 0.6591515 0.6628741 0.7296739 0.7406440 0.7727959 0.8212674 0.8331031 0.8760799 0.9627781 1.0008329 1.0162775 1.0555581 1.0663998 1.1254544 1.1340397 1.1720085 1.2939674 1.3805860 1.3874901 1.4491473 1.5185755 1.5477792 1.5843311 1.6273256 1.6408769 1.7067316 1.7347427 1.7687230 1.9332909 1.9741105 1.9863064 1.9919264 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.44444 2965 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142312 -6.5142277 -6.5141942 -6.5141913 -6.5119832 -6.5119752 -6.5116734 -6.5116618 -6.5045595 -6.5045498 -6.5045156 -6.5044913 -5.7618605 -5.7618604 -3.3048854 -3.3048851 -3.2771332 -3.2771323 -3.2564241 -3.2564233 -1.5117424 -1.5116311 -1.5105385 -1.5104850 -1.5079454 -1.5079030 -1.5048687 -1.5048047 -1.5043704 -1.5043518 -1.5022788 -1.5021027 -1.5012952 -1.5012556 -1.4993828 -1.4992901 -1.4985232 -1.4984579 -1.4970584 -1.4969150 -0.0739263 -0.0624024 0.0295610 0.0319087 0.2150231 0.2361500 0.2560147 0.2742971 0.4250643 0.4331839 0.4499209 0.4588135 0.4722466 0.4782913 0.4995007 0.5015939 0.5670425 0.5723038 0.6601276 0.6638800 0.7368350 0.7409599 0.7778571 0.8151022 0.8391397 0.8722400 0.9614060 0.9948536 1.0170195 1.0446395 1.0597962 1.1115053 1.1258856 1.1585797 1.2971658 1.3660230 1.3999600 1.4591809 1.5010769 1.5467541 1.5899492 1.6310763 1.6511446 1.6850626 1.7204410 1.7531432 1.9426897 1.9879971 1.9995372 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1084.169 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.46667 2966 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142308 -6.5141953 -6.5141934 -6.5119787 -6.5119734 -6.5116721 -6.5116608 -6.5045586 -6.5045486 -6.5045116 -6.5044885 -5.7618592 -5.7618591 -3.3049088 -3.3049084 -3.2771307 -3.2771299 -3.2564213 -3.2564211 -1.5117721 -1.5116545 -1.5104726 -1.5104379 -1.5079835 -1.5079431 -1.5049066 -1.5048525 -1.5044056 -1.5043867 -1.5022180 -1.5020507 -1.5010996 -1.5010788 -1.4992764 -1.4991859 -1.4984905 -1.4984113 -1.4970206 -1.4969043 -0.0653506 -0.0580687 0.0366133 0.0388394 0.2087877 0.2278069 0.2466275 0.2611499 0.4266164 0.4311949 0.4544849 0.4636370 0.4692310 0.4760994 0.4998977 0.5011184 0.5688580 0.5738395 0.6608654 0.6646429 0.7382549 0.7466248 0.7791854 0.8090963 0.8466901 0.8686492 0.9603193 0.9900384 1.0179343 1.0351231 1.0607798 1.0990811 1.1223075 1.1463222 1.3049249 1.3496502 1.4139515 1.4660818 1.4898399 1.5360192 1.6030878 1.6395511 1.6580809 1.6658256 1.7100777 1.7381347 1.9518819 1.9968692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.36364 0.48889 2967 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142365 -6.5142359 -6.5141974 -6.5141945 -6.5119784 -6.5119736 -6.5116728 -6.5116619 -6.5045588 -6.5045491 -6.5045099 -6.5044894 -5.7618585 -5.7618584 -3.3049207 -3.3049205 -3.2771298 -3.2771289 -3.2564205 -3.2564200 -1.5117911 -1.5116798 -1.5104429 -1.5104398 -1.5080337 -1.5080118 -1.5049482 -1.5048921 -1.5044566 -1.5043967 -1.5022195 -1.5020324 -1.5010199 -1.5010141 -1.4992458 -1.4991451 -1.4984881 -1.4984036 -1.4970144 -1.4969126 -0.0596113 -0.0569276 0.0393569 0.0435175 0.2060434 0.2228120 0.2432346 0.2527136 0.4274672 0.4299313 0.4586777 0.4659881 0.4673268 0.4740599 0.5002249 0.5006465 0.5697772 0.5746158 0.6612589 0.6650483 0.7379980 0.7521047 0.7774201 0.8068338 0.8515157 0.8660817 0.9597895 0.9869831 1.0207668 1.0272729 1.0652681 1.0895362 1.1238654 1.1367863 1.3151104 1.3350688 1.4265027 1.4583651 1.4961652 1.5229320 1.6202410 1.6411868 1.6489618 1.6640756 1.7073498 1.7263341 1.9583727 1.9958258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7341.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.00000 2968 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140877 -6.5140844 -6.5140706 -6.5140653 -6.5120051 -6.5120014 -6.5116676 -6.5116650 -6.5045693 -6.5045667 -6.5045352 -6.5045212 -5.7619272 -5.7619268 -3.3037060 -3.3037048 -3.2772430 -3.2772426 -3.2565214 -3.2565201 -1.5161688 -1.5161148 -1.5103877 -1.5102975 -1.5085373 -1.5084146 -1.5053477 -1.5052810 -1.5034122 -1.5031507 -1.5030102 -1.5027389 -1.5015726 -1.5015555 -1.5014342 -1.5013805 -1.4989910 -1.4989061 -1.4969921 -1.4968986 -0.2342521 -0.2094799 -0.1526628 -0.1319199 0.2822063 0.3132826 0.3779889 0.4291488 0.4546674 0.4694760 0.4917710 0.4929789 0.5146688 0.5162780 0.5185475 0.5250108 0.5378790 0.5459332 0.6931670 0.6983834 0.8322912 0.8504631 0.8737221 0.9114320 0.9354250 0.9637417 1.0385375 1.1030220 1.1573662 1.1638195 1.2363666 1.2722673 1.3217782 1.3490816 1.4501177 1.4683564 1.4879841 1.5031683 1.5666888 1.5933611 1.6192786 1.6273578 1.6592013 1.6608291 1.6843629 1.7018397 1.7165021 1.7492552 1.7737628 1.7860161 1.8345741 1.8653008 1.8717087 1.8976785 1.9363277 1.9593279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.02222 2969 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140891 -6.5140794 -6.5140717 -6.5140652 -6.5120038 -6.5120002 -6.5116686 -6.5116663 -6.5045723 -6.5045661 -6.5045357 -6.5045205 -5.7619269 -5.7619264 -3.3037120 -3.3037102 -3.2772422 -3.2772421 -3.2565208 -3.2565201 -1.5161377 -1.5160707 -1.5103068 -1.5102351 -1.5085004 -1.5084114 -1.5053743 -1.5052838 -1.5034016 -1.5031458 -1.5029917 -1.5027438 -1.5016312 -1.5015949 -1.5014455 -1.5014073 -1.4989676 -1.4989047 -1.4970086 -1.4969168 -0.2337553 -0.2090082 -0.1521341 -0.1314182 0.2826214 0.3136842 0.3780796 0.4289238 0.4548611 0.4689802 0.4918096 0.4928981 0.5133171 0.5146014 0.5206451 0.5269260 0.5378236 0.5460215 0.6932575 0.6985251 0.8320071 0.8504017 0.8684487 0.9061072 0.9283550 0.9570022 1.0395506 1.1042857 1.1654326 1.1722182 1.2369000 1.2741042 1.3260669 1.3521752 1.4458507 1.4655225 1.4832181 1.4972788 1.5628799 1.5827737 1.6081365 1.6368404 1.6541124 1.6642721 1.6871287 1.7049298 1.7224603 1.7479243 1.7761980 1.7962916 1.8351481 1.8635307 1.8786439 1.8978844 1.9379381 1.9655364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.04444 2970 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140841 -6.5140728 -6.5140678 -6.5120022 -6.5119991 -6.5116705 -6.5116653 -6.5045711 -6.5045636 -6.5045367 -6.5045207 -5.7619259 -5.7619254 -3.3037294 -3.3037282 -3.2772406 -3.2772400 -3.2565193 -3.2565191 -1.5160235 -1.5159677 -1.5101426 -1.5100925 -1.5085406 -1.5084392 -1.5054121 -1.5053368 -1.5033595 -1.5031059 -1.5029631 -1.5027094 -1.5016923 -1.5016756 -1.5014981 -1.5014496 -1.4989533 -1.4988971 -1.4970039 -1.4969208 -0.2322660 -0.2075942 -0.1505489 -0.1299138 0.2838599 0.3148825 0.3783243 0.4282200 0.4554335 0.4676116 0.4915237 0.4930638 0.5110627 0.5124042 0.5237631 0.5309125 0.5377307 0.5462928 0.6935367 0.6989260 0.8302808 0.8499232 0.8549094 0.8914189 0.9101883 0.9392491 1.0420566 1.1073727 1.1868853 1.1945431 1.2384842 1.2781866 1.3380441 1.3609562 1.4323709 1.4558638 1.4756667 1.4849668 1.5434193 1.5683684 1.5931476 1.6154624 1.6613739 1.6774810 1.6950813 1.7081930 1.7336187 1.7495726 1.7867561 1.8189821 1.8402133 1.8612832 1.8932564 1.9045872 1.9378644 1.9790059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 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= 0.41667 0.40909 0.06667 2971 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140859 -6.5140729 -6.5140687 -6.5120023 -6.5119986 -6.5116711 -6.5116649 -6.5045716 -6.5045640 -6.5045356 -6.5045217 -5.7619242 -5.7619238 -3.3037586 -3.3037567 -3.2772379 -3.2772374 -3.2565170 -3.2565170 -1.5158440 -1.5157823 -1.5098923 -1.5098873 -1.5085893 -1.5085152 -1.5054729 -1.5053494 -1.5033364 -1.5030924 -1.5029091 -1.5026758 -1.5017829 -1.5017311 -1.5015668 -1.5015362 -1.4989542 -1.4988802 -1.4969978 -1.4969268 -0.2297873 -0.2052415 -0.1479097 -0.1274097 0.2859034 0.3168570 0.3786475 0.4269645 0.4563398 0.4656824 0.4907299 0.4935790 0.5091043 0.5107277 0.5266991 0.5344582 0.5385072 0.5467718 0.6939845 0.6995705 0.8211525 0.8418548 0.8472817 0.8709172 0.8872820 0.9150303 1.0450914 1.1109421 1.2162279 1.2250915 1.2412402 1.2815853 1.3538679 1.3715361 1.4159792 1.4409386 1.4652640 1.4769910 1.5216824 1.5472649 1.5723725 1.5895807 1.6560718 1.6818912 1.7058004 1.7162317 1.7523397 1.7592803 1.8056921 1.8369257 1.8583226 1.8644518 1.9075428 1.9229675 1.9319161 1.9911386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.08889 2972 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140899 -6.5140791 -6.5140777 -6.5120022 -6.5119978 -6.5116710 -6.5116667 -6.5045723 -6.5045627 -6.5045360 -6.5045231 -5.7619220 -5.7619216 -3.3037977 -3.3037973 -3.2772343 -3.2772338 -3.2565142 -3.2565138 -1.5156126 -1.5155448 -1.5096175 -1.5095864 -1.5086901 -1.5086074 -1.5055439 -1.5054457 -1.5032919 -1.5030734 -1.5028329 -1.5026202 -1.5019050 -1.5018625 -1.5016563 -1.5016376 -1.4989574 -1.4988682 -1.4970009 -1.4969252 -0.2263247 -0.2019569 -0.1442202 -0.1239113 0.2887162 0.3195747 0.3789153 0.4250603 0.4574404 0.4636678 0.4897435 0.4939338 0.5079488 0.5096642 0.5288728 0.5345873 0.5423031 0.5474719 0.6945547 0.7004106 0.7997178 0.8337883 0.8358014 0.8516383 0.8690610 0.8883612 1.0480202 1.1139644 1.2413518 1.2509939 1.2585254 1.2824071 1.3623055 1.3712370 1.4115665 1.4303314 1.4541242 1.4757486 1.5048628 1.5219144 1.5493974 1.5673304 1.6403435 1.6612911 1.7174014 1.7389847 1.7608953 1.7906992 1.8237123 1.8548267 1.8623297 1.8914119 1.9143107 1.9286793 1.9552422 1.9910958 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)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.11111 2973 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140982 -6.5140938 -6.5140849 -6.5140794 -6.5120006 -6.5119954 -6.5116701 -6.5116661 -6.5045690 -6.5045598 -6.5045350 -6.5045216 -5.7619191 -5.7619188 -3.3038469 -3.3038467 -3.2772297 -3.2772291 -3.2565098 -3.2565093 -1.5153690 -1.5152559 -1.5092664 -1.5092298 -1.5087888 -1.5087018 -1.5056219 -1.5055538 -1.5032291 -1.5030395 -1.5027396 -1.5025516 -1.5019851 -1.5019534 -1.5017233 -1.5016867 -1.4989338 -1.4988453 -1.4969892 -1.4968892 -0.2218862 -0.1977495 -0.1394865 -0.1194261 0.2922443 0.3229848 0.3789400 0.4224147 0.4582086 0.4623899 0.4886792 0.4937331 0.5079225 0.5092286 0.5297296 0.5329264 0.5467255 0.5483027 0.6951805 0.7013256 0.7746165 0.8090976 0.8192885 0.8393996 0.8599749 0.8678278 1.0505349 1.1158377 1.2460288 1.2655550 1.2854880 1.2924331 1.3537627 1.3624505 1.4127540 1.4231357 1.4631985 1.4773704 1.4890408 1.5047499 1.5291110 1.5530336 1.6176092 1.6373955 1.7191853 1.7571548 1.7827122 1.8166179 1.8424528 1.8619800 1.8746316 1.8957007 1.9405689 1.9497659 1.9758341 1.9867878 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)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.13333 2974 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5141017 -6.5140906 -6.5140897 -6.5119982 -6.5119918 -6.5116701 -6.5116657 -6.5045662 -6.5045576 -6.5045344 -6.5045217 -5.7619158 -5.7619155 -3.3039061 -3.3039055 -3.2772242 -3.2772233 -3.2565049 -3.2565044 -1.5150222 -1.5149657 -1.5090059 -1.5088720 -1.5087864 -1.5087767 -1.5057468 -1.5056773 -1.5031617 -1.5030349 -1.5026204 -1.5024883 -1.5020764 -1.5020231 -1.5018601 -1.5018249 -1.4988988 -1.4988266 -1.4969694 -1.4968781 -0.2164834 -0.1926331 -0.1337175 -0.1139650 0.2964026 0.3270069 0.3784729 0.4189561 0.4577679 0.4629180 0.4874681 0.4928877 0.5089899 0.5094292 0.5286902 0.5301794 0.5488848 0.5502952 0.6957202 0.7020089 0.7503331 0.7822901 0.7948819 0.8210086 0.8517161 0.8662291 1.0524048 1.1161244 1.2447479 1.2579080 1.2933456 1.3135823 1.3322348 1.3704107 1.4027145 1.4250648 1.4552871 1.4697417 1.4964489 1.5173017 1.5196860 1.5490229 1.5925318 1.6122723 1.7217676 1.7607461 1.8146895 1.8195755 1.8499432 1.8729309 1.8845734 1.9180426 1.9587806 1.9696587 1.9799101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.15556 2975 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5141126 -6.5141037 -6.5140982 -6.5119985 -6.5119916 -6.5116706 -6.5116669 -6.5045661 -6.5045557 -6.5045340 -6.5045239 -5.7619121 -5.7619118 -3.3039735 -3.3039726 -3.2772185 -3.2772172 -3.2565000 -3.2564989 -1.5146928 -1.5146263 -1.5091677 -1.5090477 -1.5083842 -1.5083392 -1.5058988 -1.5058306 -1.5031220 -1.5030513 -1.5025620 -1.5024753 -1.5021871 -1.5021207 -1.5019987 -1.5019487 -1.4988850 -1.4988161 -1.4969769 -1.4968914 -0.2101314 -0.1866256 -0.1269245 -0.1075440 0.3010658 0.3315272 0.3772268 0.4146358 0.4569094 0.4645041 0.4859208 0.4916434 0.5097884 0.5111127 0.5248777 0.5268523 0.5486600 0.5521258 0.6958934 0.7015613 0.7295047 0.7571061 0.7716710 0.7959709 0.8516692 0.8681274 1.0532812 1.1143077 1.2282487 1.2547434 1.2842057 1.3083210 1.3201742 1.3787995 1.3928486 1.4261034 1.4459985 1.4642633 1.5081431 1.5212189 1.5502220 1.5620805 1.5692764 1.5903449 1.7250692 1.7610298 1.8056085 1.8363675 1.8417774 1.8884860 1.9169929 1.9229407 1.9604832 1.9888412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 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= 0.41667 0.40909 0.17778 2976 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141174 -6.5141103 -6.5141034 -6.5119958 -6.5119921 -6.5116697 -6.5116656 -6.5045640 -6.5045519 -6.5045334 -6.5045227 -5.7619079 -5.7619076 -3.3040465 -3.3040458 -3.2772117 -3.2772100 -3.2564938 -3.2564930 -1.5143033 -1.5142345 -1.5093279 -1.5092245 -1.5078488 -1.5077892 -1.5060335 -1.5059424 -1.5031056 -1.5030613 -1.5025792 -1.5025013 -1.5022306 -1.5021860 -1.5019955 -1.5019371 -1.4988537 -1.4987837 -1.4969657 -1.4968986 -0.2028500 -0.1797508 -0.1191225 -0.1001827 0.3060431 0.3363730 0.3748969 0.4094328 0.4564282 0.4662093 0.4837468 0.4903325 0.5091637 0.5135418 0.5192350 0.5229237 0.5470342 0.5514444 0.6950829 0.6974193 0.7153415 0.7350742 0.7534931 0.7724554 0.8538047 0.8710068 1.0525891 1.1097028 1.2069297 1.2432168 1.2748187 1.2873263 1.3121518 1.3695179 1.3773545 1.4029250 1.4700863 1.4887625 1.5031310 1.5284364 1.5474468 1.5651362 1.5949208 1.6012344 1.7287535 1.7549559 1.7921624 1.8296587 1.8446458 1.8918351 1.9202213 1.9595993 1.9664543 1.9988623 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.20000 2977 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141373 -6.5141324 -6.5141214 -6.5141150 -6.5119948 -6.5119934 -6.5116710 -6.5116653 -6.5045631 -6.5045493 -6.5045351 -6.5045225 -5.7619035 -5.7619032 -3.3041256 -3.3041249 -3.2772045 -3.2772028 -3.2564873 -3.2564869 -1.5139356 -1.5138568 -1.5095734 -1.5094955 -1.5073512 -1.5073130 -1.5061990 -1.5061078 -1.5031894 -1.5030953 -1.5027018 -1.5026107 -1.5023696 -1.5022699 -1.5019126 -1.5018322 -1.4988343 -1.4987721 -1.4969607 -1.4969025 -0.1946658 -0.1720403 -0.1103317 -0.0919074 0.3110241 0.3412586 0.3712050 0.4033214 0.4563693 0.4675282 0.4804717 0.4892099 0.5032198 0.5124296 0.5162488 0.5215161 0.5437000 0.5477890 0.6880829 0.6925701 0.7077419 0.7185035 0.7430566 0.7532931 0.8567960 0.8744415 1.0494840 1.1015691 1.1869064 1.2212412 1.2549198 1.2857150 1.2942131 1.3466204 1.3706850 1.3739777 1.4775777 1.5036448 1.5148287 1.5399724 1.5454486 1.5653239 1.6365072 1.6378623 1.7313593 1.7432224 1.7885766 1.8132032 1.8454466 1.8723559 1.9329352 1.9712883 1.9976317 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) : 0.1 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.22222 2978 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141471 -6.5141367 -6.5141281 -6.5141252 -6.5119921 -6.5119866 -6.5116709 -6.5116671 -6.5045622 -6.5045491 -6.5045334 -6.5045209 -5.7618988 -5.7618985 -3.3042076 -3.3042068 -3.2771966 -3.2771954 -3.2564803 -3.2564802 -1.5135044 -1.5134698 -1.5097418 -1.5096365 -1.5069339 -1.5068903 -1.5062175 -1.5061266 -1.5032954 -1.5031836 -1.5028439 -1.5027375 -1.5024244 -1.5023221 -1.5017086 -1.5016527 -1.4988021 -1.4987442 -1.4969591 -1.4968703 -0.1856126 -0.1635354 -0.1005780 -0.0827540 0.3154860 0.3456449 0.3660342 0.3963267 0.4563550 0.4679711 0.4749804 0.4883938 0.4932822 0.5040777 0.5180662 0.5236147 0.5390081 0.5417767 0.6787267 0.6863596 0.6998980 0.7118375 0.7398244 0.7406900 0.8602464 0.8782034 1.0430524 1.0895412 1.1705536 1.1959830 1.2323572 1.2699434 1.2911131 1.3232502 1.3448016 1.3680579 1.4587513 1.4900355 1.5259113 1.5641278 1.5780301 1.5832562 1.6633206 1.6798351 1.7321934 1.7438018 1.7903207 1.7954933 1.8396800 1.8548359 1.9390408 1.9625844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.24444 2979 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141540 -6.5141477 -6.5141370 -6.5141354 -6.5119893 -6.5119840 -6.5116696 -6.5116689 -6.5045610 -6.5045479 -6.5045321 -6.5045185 -5.7618940 -5.7618937 -3.3042916 -3.3042912 -3.2771883 -3.2771875 -3.2564732 -3.2564731 -1.5131286 -1.5130838 -1.5099364 -1.5098363 -1.5068271 -1.5067092 -1.5058941 -1.5058734 -1.5034317 -1.5032880 -1.5030061 -1.5029371 -1.5024255 -1.5023142 -1.5014825 -1.5014357 -1.4987573 -1.4987055 -1.4969577 -1.4968907 -0.1757356 -0.1542908 -0.0898977 -0.0727703 0.3185243 0.3480415 0.3600660 0.3885925 0.4554867 0.4643524 0.4681094 0.4837385 0.4875277 0.4962988 0.5173366 0.5247028 0.5352195 0.5366481 0.6708333 0.6774319 0.6953076 0.7112310 0.7335604 0.7425328 0.8638797 0.8820449 1.0328751 1.0741235 1.1585020 1.1697303 1.2119459 1.2429993 1.2906778 1.3050507 1.3206013 1.3649932 1.4377234 1.4724720 1.5346082 1.5736946 1.6107178 1.6223131 1.6727658 1.7122856 1.7418126 1.7596673 1.7877564 1.7968826 1.8233907 1.8474595 1.9447799 1.9508206 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.26667 2980 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141634 -6.5141583 -6.5141521 -6.5141449 -6.5119865 -6.5119826 -6.5116676 -6.5116665 -6.5045578 -6.5045458 -6.5045297 -6.5045151 -5.7618891 -5.7618890 -3.3043768 -3.3043759 -3.2771801 -3.2771794 -3.2564660 -3.2564653 -1.5127663 -1.5127209 -1.5101635 -1.5100486 -1.5069007 -1.5067811 -1.5054185 -1.5053998 -1.5035684 -1.5034088 -1.5031982 -1.5031214 -1.5023935 -1.5022622 -1.5012294 -1.5011831 -1.4986985 -1.4986328 -1.4969521 -1.4968751 -0.1650943 -0.1443780 -0.0783371 -0.0620203 0.3186550 0.3440298 0.3566864 0.3805423 0.4503883 0.4534496 0.4658281 0.4750204 0.4857475 0.4931773 0.5117902 0.5196542 0.5357117 0.5379112 0.6645791 0.6695106 0.6943674 0.7138451 0.7316310 0.7477452 0.8673779 0.8856312 1.0196052 1.0566914 1.1419747 1.1512320 1.1935218 1.2153110 1.2744327 1.2839684 1.3196506 1.3588362 1.4174859 1.4613583 1.5432056 1.5824216 1.6086345 1.6656295 1.7008946 1.7097022 1.7564148 1.7699890 1.7986381 1.8178266 1.8209985 1.8440785 1.9424683 1.9517804 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.28889 2981 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141710 -6.5141699 -6.5141549 -6.5141502 -6.5119841 -6.5119815 -6.5116689 -6.5116659 -6.5045581 -6.5045442 -6.5045277 -6.5045113 -5.7618844 -5.7618842 -3.3044598 -3.3044593 -3.2771721 -3.2771720 -3.2564588 -3.2564584 -1.5124309 -1.5123944 -1.5103372 -1.5102395 -1.5070119 -1.5069255 -1.5048924 -1.5047893 -1.5037072 -1.5035237 -1.5033763 -1.5032285 -1.5023573 -1.5022191 -1.5009641 -1.5009355 -1.4986619 -1.4985768 -1.4969628 -1.4969167 -0.1537661 -0.1338921 -0.0659610 -0.0505904 0.3140477 0.3336452 0.3545062 0.3726120 0.4370970 0.4479554 0.4626728 0.4672953 0.4846248 0.4930562 0.5045652 0.5120855 0.5391562 0.5426855 0.6601605 0.6639883 0.6958910 0.7189986 0.7324974 0.7549500 0.8702484 0.8884671 1.0048636 1.0389900 1.1162395 1.1430164 1.1776029 1.1878636 1.2516680 1.2633762 1.3286785 1.3492141 1.3995016 1.4583950 1.5511717 1.5871891 1.5947455 1.6815876 1.7084736 1.7391404 1.7650792 1.7712044 1.8016052 1.8224849 1.8569284 1.8717182 1.9395124 1.9595352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.31111 2982 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141778 -6.5141567 -6.5141559 -6.5119847 -6.5119805 -6.5116709 -6.5116657 -6.5045572 -6.5045433 -6.5045308 -6.5045105 -5.7618799 -5.7618797 -3.3045401 -3.3045398 -3.2771653 -3.2771646 -3.2564525 -3.2564522 -1.5121366 -1.5120634 -1.5104963 -1.5104163 -1.5071703 -1.5070939 -1.5044329 -1.5043625 -1.5037531 -1.5035643 -1.5034775 -1.5033359 -1.5023483 -1.5021836 -1.5007018 -1.5006557 -1.4986376 -1.4985630 -1.4969888 -1.4969337 -0.1418565 -0.1229591 -0.0528562 -0.0386006 0.3039224 0.3203971 0.3485271 0.3639921 0.4262635 0.4433385 0.4586684 0.4607724 0.4845876 0.4925248 0.4994743 0.5054048 0.5437663 0.5483412 0.6575082 0.6607408 0.6991740 0.7258432 0.7350674 0.7636457 0.8717539 0.8898840 0.9905895 1.0228000 1.0915010 1.1313428 1.1607024 1.1668125 1.2268169 1.2460922 1.3360236 1.3404848 1.3863260 1.4615851 1.5513411 1.5753395 1.6021032 1.6612487 1.7089363 1.7581995 1.7837504 1.7907927 1.8040268 1.8252744 1.8996074 1.9147695 1.9451150 1.9675453 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)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.33333 2983 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141914 -6.5141885 -6.5141677 -6.5141646 -6.5119843 -6.5119811 -6.5116714 -6.5116655 -6.5045587 -6.5045432 -6.5045285 -6.5045094 -5.7618757 -5.7618755 -3.3046173 -3.3046166 -3.2771584 -3.2771576 -3.2564464 -3.2564459 -1.5118965 -1.5118266 -1.5106488 -1.5105899 -1.5073388 -1.5072793 -1.5043861 -1.5042857 -1.5037962 -1.5037260 -1.5032217 -1.5032085 -1.5022882 -1.5021347 -1.5004360 -1.5003832 -1.4986104 -1.4985453 -1.4970053 -1.4969704 -0.1295062 -0.1117494 -0.0391478 -0.0262161 0.2895642 0.3052836 0.3374004 0.3523862 0.4208109 0.4417272 0.4539921 0.4553287 0.4843615 0.4899176 0.4980965 0.5011526 0.5488848 0.5542298 0.6563141 0.6592454 0.7037565 0.7330608 0.7393177 0.7734677 0.8708545 0.8891994 0.9785313 1.0097216 1.0686542 1.1152578 1.1351820 1.1591119 1.2036493 1.2290950 1.3242880 1.3497386 1.3806809 1.4680391 1.5340459 1.5798994 1.6073057 1.6425759 1.6911614 1.7615448 1.7780721 1.8017137 1.8389278 1.8548374 1.9248671 1.9501165 1.9742600 1.9765871 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 91 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 1137.156 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.35556 2984 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141998 -6.5141991 -6.5141753 -6.5141732 -6.5119838 -6.5119806 -6.5116701 -6.5116659 -6.5045580 -6.5045431 -6.5045257 -6.5045086 -5.7618717 -5.7618715 -3.3046879 -3.3046875 -3.2771519 -3.2771511 -3.2564407 -3.2564400 -1.5117293 -1.5116429 -1.5107500 -1.5106757 -1.5074765 -1.5074366 -1.5044620 -1.5043832 -1.5039434 -1.5038781 -1.5028625 -1.5028433 -1.5021974 -1.5020706 -1.5001776 -1.5001196 -1.4985858 -1.4985129 -1.4970152 -1.4969847 -0.1169054 -0.1004898 -0.0250120 -0.0136651 0.2730532 0.2890212 0.3221085 0.3370944 0.4205863 0.4431869 0.4488281 0.4515778 0.4827573 0.4872824 0.4975228 0.5003528 0.5541868 0.5600482 0.6561902 0.6589975 0.7093926 0.7385771 0.7463057 0.7840378 0.8664875 0.8861676 0.9698460 1.0007358 1.0484704 1.0977435 1.1110433 1.1502702 1.1840586 1.2118384 1.3130474 1.3582344 1.3834539 1.4739243 1.5155968 1.5868390 1.5999230 1.6398065 1.6699290 1.7513626 1.7714137 1.8025250 1.8816718 1.8929156 1.9316202 1.9609331 1.9935213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.37778 2985 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5142019 -6.5141772 -6.5141760 -6.5119810 -6.5119786 -6.5116697 -6.5116632 -6.5045554 -6.5045424 -6.5045227 -6.5045054 -5.7618681 -5.7618679 -3.3047503 -3.3047498 -3.2771460 -3.2771447 -3.2564354 -3.2564346 -1.5116388 -1.5115009 -1.5106940 -1.5106642 -1.5076128 -1.5075704 -1.5045527 -1.5045273 -1.5040787 -1.5040177 -1.5024902 -1.5024473 -1.5020171 -1.5019171 -1.4999167 -1.4998204 -1.4985455 -1.4984896 -1.4970057 -1.4969289 -0.1043121 -0.0894844 -0.0107072 -0.0012649 0.2561328 0.2725047 0.3044952 0.3195835 0.4232225 0.4435230 0.4473129 0.4494233 0.4803489 0.4849681 0.4977506 0.5009156 0.5594166 0.5655644 0.6567725 0.6595622 0.7159808 0.7424919 0.7550646 0.7948583 0.8583762 0.8813232 0.9645716 0.9954798 1.0319636 1.0808515 1.0892988 1.1374671 1.1681542 1.1948777 1.3054327 1.3659037 1.3919700 1.4708292 1.5085390 1.5725435 1.6031945 1.6479311 1.6505440 1.7324732 1.7684714 1.7998177 1.9158882 1.9264426 1.9404586 1.9567537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.40000 2986 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142136 -6.5142101 -6.5141855 -6.5141822 -6.5119824 -6.5119806 -6.5116704 -6.5116609 -6.5045547 -6.5045418 -6.5045211 -6.5045022 -5.7618650 -5.7618649 -3.3048053 -3.3048048 -3.2771410 -3.2771394 -3.2564308 -3.2564299 -1.5116855 -1.5115035 -1.5106420 -1.5106143 -1.5077493 -1.5076891 -1.5046844 -1.5046240 -1.5042069 -1.5041447 -1.5023477 -1.5022916 -1.5017560 -1.5017062 -1.4996992 -1.4995761 -1.4985302 -1.4985113 -1.4970282 -1.4969085 -0.0920803 -0.0791408 0.0033802 0.0105501 0.2401575 0.2566565 0.2863941 0.3014814 0.4263111 0.4397508 0.4489066 0.4520925 0.4779565 0.4828354 0.4985753 0.5014517 0.5643258 0.5705636 0.6576981 0.6605465 0.7234975 0.7455607 0.7640220 0.8050240 0.8477764 0.8756582 0.9615645 0.9919493 1.0204506 1.0641544 1.0726523 1.1230643 1.1530635 1.1787548 1.3029785 1.3741347 1.4014761 1.4587437 1.5144901 1.5500714 1.6077711 1.6373474 1.6591845 1.7130752 1.7627599 1.7947120 1.9264886 1.9493393 1.9594369 1.9615424 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 90 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 1124.660 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.42222 2987 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142255 -6.5142230 -6.5141896 -6.5141881 -6.5119827 -6.5119809 -6.5116750 -6.5116613 -6.5045543 -6.5045446 -6.5045223 -6.5045012 -5.7618625 -5.7618624 -3.3048509 -3.3048502 -3.2771368 -3.2771358 -3.2564274 -3.2564263 -1.5117127 -1.5115950 -1.5105668 -1.5105478 -1.5078950 -1.5078321 -1.5048225 -1.5047645 -1.5043186 -1.5042528 -1.5023074 -1.5022211 -1.5015072 -1.5014864 -1.4995161 -1.4994403 -1.4985235 -1.4984920 -1.4970527 -1.4969055 -0.0806781 -0.0699809 0.0166673 0.0212254 0.2262541 0.2423458 0.2694685 0.2840583 0.4283293 0.4365838 0.4510769 0.4569356 0.4757394 0.4809661 0.4994229 0.5017043 0.5686747 0.5748354 0.6587193 0.6616722 0.7319180 0.7478601 0.7723334 0.8120074 0.8382049 0.8700693 0.9593462 0.9879224 1.0144281 1.0476262 1.0632726 1.1107742 1.1371436 1.1633229 1.3058975 1.3816348 1.4068885 1.4517339 1.5222917 1.5282526 1.6003445 1.6412608 1.6658879 1.6980568 1.7539168 1.7874706 1.9289692 1.9552905 1.9744627 1.9831403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.481 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.44444 2988 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142305 -6.5142276 -6.5141945 -6.5141917 -6.5119805 -6.5119792 -6.5116725 -6.5116609 -6.5045535 -6.5045440 -6.5045211 -6.5045005 -5.7618605 -5.7618604 -3.3048855 -3.3048851 -3.2771334 -3.2771321 -3.2564244 -3.2564237 -1.5117465 -1.5116360 -1.5104909 -1.5104680 -1.5079536 -1.5079286 -1.5048901 -1.5048326 -1.5044057 -1.5043630 -1.5022513 -1.5021380 -1.5012874 -1.5012849 -1.4993798 -1.4992927 -1.4984816 -1.4984415 -1.4970625 -1.4969275 -0.0707057 -0.0626370 0.0282362 0.0301676 0.2153629 0.2303639 0.2553637 0.2684613 0.4291786 0.4341360 0.4548799 0.4613835 0.4736818 0.4793563 0.5000708 0.5016692 0.5722241 0.5781981 0.6596451 0.6627181 0.7409897 0.7495933 0.7790287 0.8097258 0.8367698 0.8650990 0.9572547 0.9833317 1.0116648 1.0337009 1.0604992 1.1028087 1.1214759 1.1483875 1.3134017 1.3809680 1.4108560 1.4567128 1.5057974 1.5275836 1.5932088 1.6510117 1.6607601 1.6961837 1.7440785 1.7780784 1.9312314 1.9634874 1.9875556 1.9930873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1115.136 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.40909 0.46667 2989 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142314 -6.5142303 -6.5141945 -6.5141927 -6.5119820 -6.5119778 -6.5116720 -6.5116599 -6.5045528 -6.5045448 -6.5045194 -6.5044962 -5.7618591 -5.7618591 -3.3049087 -3.3049081 -3.2771308 -3.2771302 -3.2564223 -3.2564214 -1.5117672 -1.5116875 -1.5104374 -1.5104183 -1.5079899 -1.5079473 -1.5049241 -1.5048720 -1.5044142 -1.5043822 -1.5022264 -1.5021058 -1.5011330 -1.5011225 -1.4992735 -1.4991886 -1.4984638 -1.4984248 -1.4970462 -1.4969192 -0.0628687 -0.0577939 0.0359910 0.0376647 0.2081121 0.2214579 0.2457260 0.2559676 0.4295149 0.4323671 0.4590904 0.4646562 0.4718884 0.4779737 0.5004960 0.5014340 0.5747571 0.5805018 0.6603370 0.6635125 0.7479203 0.7534541 0.7818948 0.8019903 0.8414148 0.8610518 0.9556400 0.9792153 1.0102750 1.0230899 1.0637816 1.0970723 1.1105265 1.1344037 1.3243810 1.3692186 1.4210713 1.4673316 1.4874645 1.5230722 1.5960605 1.6404577 1.6685894 1.6991128 1.7376730 1.7674290 1.9344136 1.9734599 1.9921962 1.9986112 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 89 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 1112.164 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.40909 0.48889 2990 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142366 -6.5141972 -6.5141961 -6.5119814 -6.5119764 -6.5116740 -6.5116615 -6.5045528 -6.5045464 -6.5045202 -6.5044968 -5.7618585 -5.7618585 -3.3049212 -3.3049205 -3.2771297 -3.2771291 -3.2564216 -3.2564206 -1.5117860 -1.5117264 -1.5104189 -1.5103983 -1.5080472 -1.5080205 -1.5050149 -1.5049568 -1.5044583 -1.5044510 -1.5022223 -1.5021232 -1.5010652 -1.5010406 -1.4992431 -1.4991518 -1.4984757 -1.4984453 -1.4970372 -1.4969222 -0.0579018 -0.0560168 0.0394014 0.0424629 0.2046240 0.2165285 0.2414850 0.2483413 0.4297666 0.4313040 0.4626243 0.4654965 0.4710165 0.4769915 0.5007958 0.5011261 0.5760811 0.5816649 0.6607002 0.6639339 0.7491562 0.7618579 0.7781265 0.7984746 0.8451750 0.8584686 0.9548684 0.9766106 1.0111876 1.0155737 1.0709509 1.0873252 1.1113845 1.1228445 1.3374360 1.3544420 1.4319359 1.4678740 1.4833795 1.5144614 1.6075495 1.6233118 1.6815070 1.6944942 1.7388872 1.7578973 1.9370619 1.9807064 1.9916350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.6 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.7 (INIT = 0.2 + K-POINTS = 0.5) Maximum WALL clock time: 57.9887809753418 Maximum CPU time: 56.3700000000000