Ba122 0 CXZ 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 4 0.09443 0.00000 -0.04065 0.00000 0.09443 0.00000 0.09443 0.00000 0.04065 5.29483 0.00000 5.29483 0.00000 10.58965 0.00000 -12.29910 0.00000 12.29910 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0001: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.485607E+00 0.108757E+00 0.121105E+00 0.333393E+00 0.204610E-01 3 3 3 1 0.575822E+00 0.131658E+00 -0.889046E-01 -0.324369E+00 0.146280E-01 2 2 2 2 0.164777E+00 -0.140167E+00 -0.623033E+00 -0.532644E+00 0.816513E+00 0 0 0 3 0.753837E+00 0.779238E+00 -0.592486E-01 -0.293479E+00 0.436234E-02 0 0 0 4 0.863003E+00 0.130928E+01 -0.404620E-01 -0.264239E+00 0.162259E-02 0 0 0 5 0.951694E+00 0.187428E+01 -0.308373E-01 -0.244675E+00 0.805703E-03 0 0 0 6 0.103002E+01 0.248149E+01 -0.247441E-01 -0.229565E+00 0.456781E-03 0 0 0 7 0.110149E+01 0.313089E+01 -0.205081E-01 -0.217210E+00 0.281291E-03 0 0 0 8 0.116789E+01 0.382107E+01 -0.173926E-01 -0.206780E+00 0.183687E-03 0 0 0 9 0.123029E+01 0.455036E+01 -0.150105E-01 -0.197785E+00 0.125425E-03 0 0 0 10 0.128939E+01 0.531709E+01 -0.131354E-01 -0.189905E+00 0.887351E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.434961E-01 0.760544E-01 0.786735E-01 -0.551025E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86744 3.47826 0.00000 LO COEFFICIENT: l,A,B,C 1 0.78722 5.09872 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07488 0.00000 0.99132 LO COEFFICIENT: l,A,B,C 2 0.97261 0.25723 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 = 85 :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.2925 E(BOTTOM)= -3.330 E(TOP)= -3.255 LOCAL ORBITAL :E2_0002: E( 2)= 0.4750 E(BOTTOM)= 0.220 E(TOP)= 0.730 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.485607E+00 0.108757E+00 0.121105E+00 0.333393E+00 0.204610E-01 3 3 3 1 0.575822E+00 0.131658E+00 -0.889046E-01 -0.324369E+00 0.146280E-01 2 2 2 2 0.164777E+00 -0.140166E+00 -0.623032E+00 -0.532643E+00 0.816511E+00 0 0 0 3 0.753837E+00 0.779238E+00 -0.592486E-01 -0.293479E+00 0.436234E-02 0 0 0 4 0.863003E+00 0.130928E+01 -0.404620E-01 -0.264239E+00 0.162259E-02 0 0 0 5 0.951694E+00 0.187428E+01 -0.308373E-01 -0.244675E+00 0.805704E-03 0 0 0 6 0.103002E+01 0.248149E+01 -0.247441E-01 -0.229565E+00 0.456781E-03 0 0 0 7 0.110149E+01 0.313089E+01 -0.205081E-01 -0.217210E+00 0.281291E-03 0 0 0 8 0.116789E+01 0.382107E+01 -0.173926E-01 -0.206780E+00 0.183687E-03 0 0 0 9 0.123029E+01 0.455036E+01 -0.150105E-01 -0.197785E+00 0.125425E-03 0 0 0 10 0.128939E+01 0.531709E+01 -0.131354E-01 -0.189905E+00 0.887351E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.434974E-01 0.760526E-01 0.786721E-01 -0.551025E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86744 3.47826 0.00000 LO COEFFICIENT: l,A,B,C 1 0.78722 5.09872 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07488 0.00000 0.99132 LO COEFFICIENT: l,A,B,C 2 0.97261 0.25723 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 2 = 85 :E2_0003: E( 2)= -2.0600 E(BOTTOM)= -2.120 E(TOP)= -2.000 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8300 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.515310E+00 0.133942E+00 0.152915E+00 0.392031E+00 0.241948E-01 3 3 3 1 0.528105E+00 -0.204499E+00 -0.137288E+00 -0.368179E+00 0.191813E-01 2 2 2 2 0.610265E-01 -0.106603E+00 -0.119444E+01 -0.156074E+01 0.171886E+01 0 0 0 3 0.870611E+00 0.915203E+00 -0.615058E-01 -0.320226E+00 0.343269E-02 0 0 0 4 0.101470E+01 0.165809E+01 -0.400709E-01 -0.284750E+00 0.113975E-02 0 0 0 5 0.112652E+01 0.243564E+01 -0.299963E-01 -0.262355E+00 0.541755E-03 0 0 0 6 0.122346E+01 0.326531E+01 -0.238401E-01 -0.245472E+00 0.299966E-03 0 0 0 7 0.131104E+01 0.414928E+01 -0.196436E-01 -0.231858E+00 0.182045E-03 0 0 0 8 0.139192E+01 0.508660E+01 -0.165951E-01 -0.220465E+00 0.117727E-03 0 0 0 9 0.146762E+01 0.607553E+01 -0.142835E-01 -0.210698E+00 0.798396E-04 0 0 0 10 0.153911E+01 0.711415E+01 -0.124746E-01 -0.202178E+00 0.562045E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.317446E+00 0.560539E+00 0.979734E+00 0.311330E-01 0 3 0 2 -0.724155E+00 -0.424236E+00 0.196128E+00 0.127053E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88570 2.98473 0.00000 LO COEFFICIENT: l,A,B,C 0 1.48365 0.00000 -2.40840 LO COEFFICIENT: l,A,B,C 1 0.88257 3.39496 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99776 0.05098 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98051 0.00000 0.08263 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 3 = 195 :E0_0004: E( 0)= -1.5350 E(BOTTOM)= -2.100 E(TOP)= -0.970 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3050 E(BOTTOM)= -1.160 E(TOP)= 0.550 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.184396E+00 -0.260091E+00 -0.308426E+00 -0.432655E+00 0.162769E+00 4 4 4 1 -0.225592E+00 0.325353E+00 0.243169E+00 0.358587E+00 0.100875E+00 3 3 3 2 0.479494E+00 0.910192E-02 -0.123070E+00 -0.336047E+00 0.244362E-01 2 2 2 3 0.481499E+00 0.245350E+00 -0.250290E+00 -0.459866E+00 0.174423E+00 0 0 0 4 0.758769E+00 0.954391E+00 -0.503098E-01 -0.274150E+00 0.327457E-02 0 0 0 5 0.859709E+00 0.149935E+01 -0.351226E-01 -0.247360E+00 0.128525E-02 0 0 0 6 0.941474E+00 0.206520E+01 -0.271587E-01 -0.229513E+00 0.660415E-03 0 0 0 7 0.101332E+01 0.266153E+01 -0.220589E-01 -0.215821E+00 0.385413E-03 0 0 0 8 0.107870E+01 0.329025E+01 -0.184757E-01 -0.204663E+00 0.243442E-03 0 0 0 9 0.113934E+01 0.395135E+01 -0.158132E-01 -0.195250E+00 0.162569E-03 0 0 0 10 0.119629E+01 0.464415E+01 -0.137574E-01 -0.187125E+00 0.113225E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.361084E+00 -0.585966E+00 0.687889E+00 0.291427E+00 0 5 0 1 -0.677962E-01 0.517594E+00 0.978309E+00 0.657655E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97212 0.58119 0.00000 LO COEFFICIENT: l,A,B,C 0 0.71367 0.00000 0.36445 LO COEFFICIENT: l,A,B,C 1 0.95923 0.88989 0.00000 LO COEFFICIENT: l,A,B,C 1 0.42403 0.00000 -1.41097 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 4 = 103 CPTIME ATPAR = 0.2 R-MT= 2.3900000 2.3900000 2.1200000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0414616 0.0414616 0.0289374 0.0474539 ONE/UNIT CELL VOLUME= 0.725042435E-03 LATTICE CONSTANTS ARE: 10.58965 10.58965 24.59820 alloc Warp 2.2 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01565 K= 0 0 2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00434 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00434 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 1 IND= 4 1. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00000 2. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00000 3. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00000 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00000 K= 0 -1 2 IND= 4 1. WAVE= 0 1 -2 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 -2 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 1 2 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= 0 -1 2 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 1 IND= 8 1. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00483 2. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= 0.00483 3. WAVE= -1 1 1 TAUP= 1.00000 WARPING= 0.00483 4. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00483 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00483 6. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00483 7. WAVE= -1 -1 -1 TAUP= -1.00000 WARPING= -0.00483 8. WAVE= 1 1 1 TAUP= -1.00000 WARPING= -0.00483 K= -1 0 3 IND= 4 1. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= 0.00000 2. WAVE= -1 0 3 TAUP= 1.00000 WARPING= 0.00000 3. WAVE= 1 0 3 TAUP= 1.00000 WARPING= 0.00000 4. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= 0.00000 K= 0 0 4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00784 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00784 Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 139 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6162.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2875.869 Mflops Seclr4(Backtransform (CPU)) : 0.040 1637.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1373 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.2946186 -3.2946178 -3.2939568 -3.2939558 -3.2886174 -3.2886164 -3.2881126 -3.2881122 -3.2813189 -3.2807032 -3.2806998 -3.2801404 -2.0544028 -2.0543230 -2.0542649 -2.0541924 -2.0541345 -2.0541194 -2.0541057 -2.0541044 -2.0541027 -2.0541015 -2.0539621 -2.0539592 -2.0535876 -2.0535384 -2.0534602 -2.0533338 -2.0531345 -2.0530404 -2.0530023 -2.0529811 -1.5165738 -1.5070402 -0.4594351 -0.4589825 -0.4476600 -0.4104181 -0.4090147 -0.4090131 -0.3376998 -0.2443831 -0.2242018 -0.2073452 0.1744090 0.1770404 0.2063109 0.2911828 0.3045421 0.3137634 0.3311570 0.3311601 0.3594426 0.3774997 0.3775031 0.3975230 0.4246370 0.4324545 0.4374443 0.4512755 0.4533572 0.4820097 0.5034528 0.5057825 0.5281200 0.5344087 0.5344745 0.5522787 0.5539373 0.5539376 0.5669122 0.5972621 0.6093172 0.6193192 0.7028792 0.7245555 0.7245576 0.7509108 0.7815386 0.8173670 0.8334112 0.8748013 0.9121876 0.9225217 0.9244076 0.9274852 0.9274877 0.9340779 0.9631526 0.9995290 1.0028310 1.0745781 1.0746164 1.0746175 1.1034265 1.1051084 1.1140286 1.1232639 1.1272636 1.1327527 1.1398390 1.1398396 1.1448366 1.1480987 1.1496580 1.1550460 1.1610477 1.2116755 1.2116778 1.2177453 1.2527364 1.2719448 1.3019861 1.3742732 1.3742741 1.4371367 1.4492894 1.4827243 1.5021650 1.5062955 1.5128108 1.5344128 1.5381308 1.5560835 1.5560851 1.5800420 1.6044504 1.6079385 1.6478445 1.6579398 1.7175612 1.7262645 1.7602347 1.8059402 1.8725950 1.8881940 1.9161431 1.9314881 1.9412204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5764.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6326.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2906.377 Mflops Seclr4(Backtransform (CPU)) : 0.030 2233.987 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.12500 0.00000 0.12500 2 MATRIX SIZE 1374 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945929 -3.2943880 -3.2939821 -3.2937329 -3.2888444 -3.2885992 -3.2883312 -3.2881315 -3.2812942 -3.2807250 -3.2806791 -3.2801621 -2.0543587 -2.0543480 -2.0542983 -2.0541553 -2.0541269 -2.0541230 -2.0541132 -2.0540941 -2.0540880 -2.0540799 -2.0540024 -2.0539783 -2.0535643 -2.0535223 -2.0534494 -2.0534109 -2.0530648 -2.0530635 -2.0530165 -2.0529765 -1.5162019 -1.5073933 -0.4591507 -0.4576623 -0.4464995 -0.4154933 -0.4114463 -0.4111054 -0.3280427 -0.2418182 -0.2290392 -0.2104826 0.1838071 0.1854135 0.2094996 0.2938447 0.3082603 0.3129300 0.3230198 0.3312658 0.3509558 0.3649502 0.3795907 0.4002833 0.4059966 0.4263406 0.4476301 0.4534236 0.4640735 0.4841051 0.5029775 0.5074368 0.5305563 0.5337721 0.5366988 0.5468463 0.5497219 0.5508075 0.5729317 0.5994237 0.6128888 0.6190191 0.6801787 0.7040782 0.7264603 0.7863459 0.7945072 0.8252651 0.8524821 0.8850641 0.8911062 0.9057924 0.9069800 0.9216156 0.9274762 0.9650710 0.9748671 0.9795063 1.0173885 1.0562837 1.0642516 1.0818266 1.0848927 1.1135669 1.1179736 1.1197014 1.1260379 1.1271146 1.1276193 1.1365683 1.1375660 1.1468587 1.1474086 1.1596257 1.1701903 1.1926057 1.2200709 1.2245533 1.2572097 1.2647041 1.3313774 1.3399042 1.3819480 1.4169166 1.4493281 1.4571995 1.4667666 1.4919009 1.5225479 1.5575996 1.5640512 1.5771410 1.5894028 1.5896180 1.6260350 1.6350316 1.6551252 1.6660687 1.7493590 1.7629135 1.7632448 1.7853793 1.8106093 1.8932930 1.8955725 1.8999329 1.9374390 1.9437569 1.9592540 1.9665051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5714.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6271.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2905.484 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.210 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.00000 0.25000 3 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945217 -3.2940533 -3.2937328 -3.2930947 -3.2894910 -3.2889596 -3.2885436 -3.2881855 -3.2812267 -3.2807903 -3.2806182 -3.2802234 -2.0543229 -2.0543101 -2.0542707 -2.0541640 -2.0541507 -2.0541279 -2.0541098 -2.0541081 -2.0540929 -2.0540725 -2.0540403 -2.0540152 -2.0535600 -2.0534776 -2.0534610 -2.0534461 -2.0530818 -2.0530806 -2.0530342 -2.0529752 -1.5151463 -1.5084034 -0.4588849 -0.4525585 -0.4430217 -0.4282167 -0.4169720 -0.4147646 -0.3069139 -0.2428211 -0.2335912 -0.2177347 0.2036133 0.2062122 0.2195774 0.2947054 0.2996860 0.3173829 0.3221564 0.3277754 0.3327483 0.3385251 0.3817019 0.3817643 0.4070273 0.4302697 0.4460211 0.4599523 0.4817633 0.4875935 0.5027580 0.5108903 0.5305566 0.5319802 0.5407591 0.5424694 0.5448517 0.5457125 0.5863035 0.6043564 0.6181059 0.6230453 0.6444030 0.6902434 0.7290947 0.8014374 0.8042965 0.8353728 0.8564065 0.8613596 0.8898452 0.9088871 0.9174535 0.9318948 0.9392758 0.9393974 0.9543222 1.0043619 1.0405138 1.0432496 1.0580969 1.0776209 1.0844658 1.0848409 1.0996911 1.1093776 1.1231755 1.1276590 1.1323830 1.1399175 1.1409855 1.1451966 1.1479806 1.1732854 1.1879351 1.1937275 1.2264468 1.2506200 1.2508499 1.2520829 1.3009498 1.3281239 1.3759469 1.3939436 1.4040752 1.4387669 1.4413256 1.4949033 1.5137601 1.5392702 1.5805795 1.6088719 1.6100092 1.6723530 1.6840038 1.6862466 1.6891141 1.6932194 1.7644709 1.7671363 1.7714688 1.7913577 1.8099231 1.8229705 1.8338526 1.8747774 1.8840341 1.9115202 1.9338594 1.9579957 1.9714703 1.9970075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5840.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6409.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2944.618 Mflops Seclr4(Backtransform (CPU)) : 0.030 2285.280 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.37500 0.00000 0.37500 4 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2944143 -3.2941619 -3.2927558 -3.2921430 -3.2904584 -3.2899046 -3.2884617 -3.2882693 -3.2811267 -3.2808924 -3.2805291 -3.2803140 -2.0543219 -2.0543013 -2.0542780 -2.0541870 -2.0541777 -2.0541312 -2.0541307 -2.0541306 -2.0541254 -2.0540878 -2.0540871 -2.0540206 -2.0535121 -2.0534781 -2.0534630 -2.0534570 -2.0530918 -2.0530794 -2.0530302 -2.0530146 -1.5135771 -1.5099272 -0.4565688 -0.4447619 -0.4422584 -0.4352848 -0.4255277 -0.4206093 -0.2847199 -0.2549493 -0.2291914 -0.2244048 0.2177338 0.2255788 0.2374820 0.2769789 0.2962106 0.2971764 0.3270427 0.3275757 0.3285646 0.3347433 0.3675506 0.3780984 0.4160212 0.4326416 0.4479717 0.4710913 0.4818238 0.4957191 0.4986402 0.5153753 0.5166481 0.5295052 0.5305519 0.5322592 0.5630108 0.5771114 0.5937142 0.6092471 0.6164425 0.6308167 0.6363509 0.6632543 0.7361722 0.7717251 0.7860023 0.8054015 0.8439760 0.8670730 0.8811764 0.9063324 0.9124596 0.9332797 0.9358279 0.9442164 1.0060356 1.0110587 1.0402282 1.0493263 1.0496918 1.0617185 1.0893893 1.0957576 1.0971882 1.1207454 1.1279184 1.1305759 1.1311968 1.1351709 1.1550637 1.1636051 1.1710910 1.1742958 1.2137217 1.2221428 1.2285708 1.2340267 1.2452930 1.2744409 1.2867671 1.3115952 1.3153015 1.3462575 1.3903832 1.3946625 1.4336636 1.4568232 1.4883267 1.5091678 1.6036042 1.6203458 1.6511220 1.6839360 1.6856707 1.6984833 1.7455771 1.7483209 1.7552781 1.7585106 1.7895028 1.7961807 1.8030873 1.8360680 1.8523399 1.8748626 1.8767592 1.8780653 1.9127482 1.9502261 1.9720733 1.9866225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5840.160 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6409.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 3020.772 Mflops Seclr4(Backtransform (CPU)) : 0.040 1737.765 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.00000 0.50000 5 MATRIX SIZE 1380 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2942886 -3.2942882 -3.2916067 -3.2916024 -3.2910244 -3.2910201 -3.2883652 -3.2883648 -3.2810092 -3.2810075 -3.2804227 -3.2804211 -2.0543037 -2.0543037 -2.0542110 -2.0542110 -2.0541589 -2.0541588 -2.0541262 -2.0541262 -2.0541215 -2.0541215 -2.0540916 -2.0540915 -2.0534866 -2.0534866 -2.0534695 -2.0534695 -2.0531142 -2.0531142 -2.0530299 -2.0530299 -1.5117427 -1.5117427 -0.4509435 -0.4509435 -0.4353012 -0.4353012 -0.4282428 -0.4282428 -0.2676452 -0.2676451 -0.2273196 -0.2273196 0.2253418 0.2253419 0.2634926 0.2634928 0.2835513 0.2835513 0.3318307 0.3318308 0.3329777 0.3329779 0.3688362 0.3688368 0.4256573 0.4256584 0.4635976 0.4635980 0.4858404 0.4858412 0.5073037 0.5073038 0.5225227 0.5225245 0.5277892 0.5277910 0.5831495 0.5831500 0.6136349 0.6136350 0.6196689 0.6196695 0.6406622 0.6406628 0.7558169 0.7558172 0.7619123 0.7619124 0.8654405 0.8654408 0.8924687 0.8924690 0.9172702 0.9172703 0.9334767 0.9334768 1.0222662 1.0222663 1.0454504 1.0454505 1.0651546 1.0651547 1.0778674 1.0778674 1.1271619 1.1271619 1.1316772 1.1316772 1.1377215 1.1377215 1.1741643 1.1741644 1.1755603 1.1755603 1.2244401 1.2244402 1.2379441 1.2379443 1.2624344 1.2624349 1.3037117 1.3037120 1.3128130 1.3128131 1.3474506 1.3474506 1.4521007 1.4521007 1.4595264 1.4595264 1.6399351 1.6399354 1.6491551 1.6491553 1.7109357 1.7109358 1.7446894 1.7446895 1.7615942 1.7615945 1.7772809 1.7772810 1.8377472 1.8377474 1.8753269 1.8753270 1.9200266 1.9200268 1.9295093 1.9295093 1.9665502 1.9665503 1.9996621 1.9996622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5827.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6098.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2865.970 Mflops Seclr4(Backtransform (CPU)) : 0.040 1687.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.14286 0.00000 6 MATRIX SIZE 1379 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2945863 -3.2943203 -3.2939881 -3.2936660 -3.2889135 -3.2885924 -3.2884006 -3.2881384 -3.2812869 -3.2807302 -3.2806742 -3.2801678 -2.0543460 -2.0543371 -2.0543175 -2.0541513 -2.0541247 -2.0541225 -2.0541184 -2.0540884 -2.0540853 -2.0540710 -2.0540288 -2.0540108 -2.0535977 -2.0535751 -2.0534399 -2.0534061 -2.0530579 -2.0530458 -2.0530244 -2.0530099 -1.5160910 -1.5075007 -0.4597497 -0.4567196 -0.4453412 -0.4173245 -0.4117297 -0.4114756 -0.3271977 -0.2449001 -0.2256495 -0.2099923 0.1813197 0.1858556 0.1982187 0.3004032 0.3102057 0.3157627 0.3192809 0.3321513 0.3578983 0.3605267 0.3798317 0.4010642 0.4176214 0.4271890 0.4421011 0.4529339 0.4567302 0.4847179 0.5043728 0.5189242 0.5313737 0.5335454 0.5444376 0.5487691 0.5491149 0.5494078 0.5721521 0.5999064 0.6094311 0.6232625 0.6805921 0.7050737 0.7287359 0.7815046 0.7887143 0.8244419 0.8363116 0.8747202 0.8777594 0.8959305 0.9033866 0.9193798 0.9307601 0.9419847 0.9528173 0.9877113 1.0544708 1.0639269 1.0698650 1.0710164 1.1101537 1.1116522 1.1191826 1.1208717 1.1210675 1.1255276 1.1348362 1.1428133 1.1449036 1.1460946 1.1519102 1.1618299 1.1964477 1.2220168 1.2281973 1.2313517 1.2541857 1.2617420 1.2983794 1.3196863 1.3768832 1.4084149 1.4092599 1.4552300 1.4731668 1.5038221 1.5131260 1.5201015 1.5633686 1.5660279 1.5687665 1.5791554 1.6246402 1.6470575 1.6611655 1.6989060 1.7508017 1.7670359 1.8083821 1.8104173 1.8397390 1.8425066 1.9013667 1.9065075 1.9597087 1.9614062 1.9661386 1.9749730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6082.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2838.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 2242.427 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.12500 0.14286 0.12500 7 MATRIX SIZE 1367 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2943550 -3.2942946 -3.2937650 -3.2936897 -3.2888936 -3.2888168 -3.2884194 -3.2883567 -3.2812629 -3.2807092 -3.2806971 -3.2801905 -2.0543600 -2.0543088 -2.0542817 -2.0541392 -2.0541251 -2.0541243 -2.0541080 -2.0541079 -2.0540878 -2.0540845 -2.0540031 -2.0539992 -2.0535468 -2.0535295 -2.0534448 -2.0534050 -2.0530697 -2.0530361 -2.0530285 -2.0529837 -1.5157531 -1.5078160 -0.4644658 -0.4504605 -0.4442514 -0.4273765 -0.4123115 -0.4078968 -0.3195131 -0.2421532 -0.2305678 -0.2131732 0.1899246 0.1937257 0.2019040 0.3020155 0.3084233 0.3128403 0.3192595 0.3306161 0.3507266 0.3549551 0.3766592 0.4012238 0.4041905 0.4294007 0.4468784 0.4546822 0.4660254 0.4865331 0.5028583 0.5194186 0.5234705 0.5409430 0.5413958 0.5457189 0.5462344 0.5481554 0.5735663 0.6028748 0.6139511 0.6236704 0.6816707 0.7021413 0.7068663 0.7913200 0.8089825 0.8270497 0.8517960 0.8606927 0.8692853 0.8945710 0.9204491 0.9209963 0.9210625 0.9401282 0.9880249 0.9929487 1.0305119 1.0628335 1.0699336 1.0783006 1.0886293 1.0951390 1.0971632 1.1179820 1.1241668 1.1276711 1.1315613 1.1320679 1.1405693 1.1505822 1.1522666 1.1757193 1.1984672 1.2070512 1.2233566 1.2332387 1.2565709 1.2574050 1.3267534 1.3307933 1.3393642 1.3754941 1.3967098 1.4638006 1.4854688 1.5022504 1.5528719 1.5543168 1.5649667 1.5838013 1.5977934 1.6030881 1.6450549 1.6504770 1.6642158 1.6729408 1.7268657 1.7662417 1.7722985 1.7867695 1.8218545 1.8658442 1.9014132 1.9224712 1.9274692 1.9344788 1.9600031 1.9776093 1.9846404 1.9942409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2918.227 Mflops Seclr4(Backtransform (CPU)) : 0.030 2227.488 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.14286 0.25000 8 MATRIX SIZE 1372 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2942230 -3.2937622 -3.2937011 -3.2931262 -3.2894649 -3.2889859 -3.2888371 -3.2884746 -3.2811966 -3.2807626 -3.2806485 -3.2802515 -2.0543299 -2.0543151 -2.0542624 -2.0541690 -2.0541629 -2.0541193 -2.0541185 -2.0541157 -2.0541067 -2.0540955 -2.0540315 -2.0540072 -2.0535177 -2.0534793 -2.0534769 -2.0534657 -2.0530914 -2.0530689 -2.0530271 -2.0529703 -1.5147953 -1.5087194 -0.4679810 -0.4432914 -0.4418781 -0.4390134 -0.4150821 -0.4089504 -0.3010952 -0.2426106 -0.2353533 -0.2204928 0.2067552 0.2128034 0.2129562 0.2860650 0.3065326 0.3165739 0.3197698 0.3295060 0.3358507 0.3390328 0.3769069 0.3802289 0.4115745 0.4343513 0.4472843 0.4608016 0.4839693 0.4884405 0.5020580 0.5141165 0.5243659 0.5299739 0.5369683 0.5377986 0.5492087 0.5559667 0.5758804 0.6092012 0.6246532 0.6255303 0.6646577 0.6835949 0.7184779 0.7824609 0.8076041 0.8297191 0.8414031 0.8495906 0.8813889 0.9200175 0.9213735 0.9282901 0.9315582 0.9689683 0.9812808 0.9939513 1.0276066 1.0385171 1.0621687 1.0732126 1.0817550 1.0864840 1.0917117 1.1016977 1.1090889 1.1166739 1.1289028 1.1359569 1.1423353 1.1512783 1.1734452 1.1793717 1.2001449 1.2224905 1.2294813 1.2386168 1.2487799 1.2558228 1.2911216 1.3113179 1.3287773 1.3504398 1.4084923 1.4671126 1.4779364 1.5031350 1.5433888 1.5553222 1.5782376 1.6071090 1.6324180 1.6461191 1.6679463 1.6748928 1.6751335 1.7075735 1.7196827 1.7350504 1.7634960 1.7921299 1.8254158 1.8369631 1.8486851 1.8648312 1.9106782 1.9142404 1.9207612 1.9930069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6409.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.040 1713.960 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.37500 0.14286 0.37500 9 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941181 -3.2938679 -3.2927253 -3.2921730 -3.2904309 -3.2899323 -3.2887538 -3.2885581 -3.2810971 -3.2808631 -3.2805586 -3.2803423 -2.0543272 -2.0542951 -2.0542739 -2.0541941 -2.0541554 -2.0541432 -2.0541417 -2.0541275 -2.0541212 -2.0540973 -2.0540882 -2.0540485 -2.0534912 -2.0534872 -2.0534858 -2.0534481 -2.0530892 -2.0530820 -2.0530222 -2.0529970 -1.5133746 -1.5100857 -0.4679439 -0.4546957 -0.4343292 -0.4325504 -0.4201538 -0.4147101 -0.2809242 -0.2545370 -0.2305626 -0.2269727 0.2185961 0.2278542 0.2281968 0.2642974 0.3024265 0.3056552 0.3230234 0.3277912 0.3366883 0.3392098 0.3661171 0.3745273 0.4209168 0.4371301 0.4504212 0.4723275 0.4813156 0.4981961 0.4999873 0.5128832 0.5180204 0.5251263 0.5272149 0.5275281 0.5649835 0.5778294 0.5798469 0.6115852 0.6275492 0.6374974 0.6496438 0.6600982 0.7362611 0.7449914 0.8063311 0.8201459 0.8252504 0.8552059 0.8577300 0.9061982 0.9260502 0.9294319 0.9495504 0.9687098 0.9778369 1.0035653 1.0237143 1.0415440 1.0619034 1.0705313 1.0817339 1.0887287 1.0962404 1.1146358 1.1171342 1.1282517 1.1360005 1.1415871 1.1452026 1.1551579 1.1889217 1.2025745 1.2171208 1.2284316 1.2326806 1.2373496 1.2455007 1.2576655 1.2740761 1.2860357 1.3313178 1.3746300 1.3835963 1.4146886 1.4291135 1.4735766 1.4759557 1.5066030 1.5869010 1.5952930 1.6359321 1.6553697 1.6931719 1.7014955 1.7295046 1.7522518 1.7627340 1.7732829 1.7889614 1.8040526 1.8219039 1.8398604 1.8400394 1.8561118 1.8891348 1.9022488 1.9206529 1.9387491 1.9942362 1.9956149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5764.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6326.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.150 3007.469 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.14286 0.50000 10 MATRIX SIZE 1374 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2939926 -3.2939922 -3.2915781 -3.2915738 -3.2910522 -3.2910479 -3.2886562 -3.2886557 -3.2809805 -3.2809789 -3.2804508 -3.2804491 -2.0543038 -2.0543037 -2.0542254 -2.0542253 -2.0541511 -2.0541511 -2.0541306 -2.0541306 -2.0540947 -2.0540947 -2.0540648 -2.0540647 -2.0534832 -2.0534832 -2.0534718 -2.0534718 -2.0530822 -2.0530822 -2.0530131 -2.0530131 -1.5117189 -1.5117189 -0.4635292 -0.4635292 -0.4271978 -0.4271978 -0.4230288 -0.4230287 -0.2658036 -0.2658034 -0.2291968 -0.2291968 0.2247783 0.2247784 0.2475879 0.2475881 0.2985521 0.2985523 0.3279248 0.3279251 0.3410225 0.3410225 0.3664107 0.3664112 0.4305115 0.4305127 0.4651294 0.4651299 0.4875812 0.4875818 0.5085425 0.5085426 0.5182947 0.5182965 0.5243036 0.5243049 0.5811233 0.5811237 0.6030355 0.6030357 0.6353038 0.6353043 0.6434657 0.6434663 0.7342282 0.7342284 0.7987600 0.7987601 0.8477631 0.8477633 0.8708773 0.8708773 0.9263874 0.9263875 0.9618269 0.9618269 0.9776614 0.9776615 1.0357523 1.0357523 1.0802523 1.0802523 1.0892852 1.0892853 1.1078549 1.1078549 1.1333502 1.1333502 1.1396576 1.1396576 1.1606546 1.1606546 1.1968186 1.1968186 1.2313852 1.2313852 1.2384943 1.2384943 1.2554607 1.2554608 1.2899120 1.2899120 1.3531111 1.3531113 1.3751128 1.3751129 1.4270337 1.4270338 1.4423522 1.4423523 1.5836562 1.5836562 1.6694380 1.6694382 1.6974176 1.6974176 1.7438450 1.7438450 1.7840067 1.7840068 1.8173700 1.8173702 1.8428088 1.8428088 1.8840647 1.8840648 1.9006042 1.9006044 1.9089788 1.9089788 1.9694022 1.9694023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5701.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6108.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2850.807 Mflops Seclr4(Backtransform (CPU)) : 0.040 1675.031 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.28571 0.00000 11 MATRIX SIZE 1369 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2944937 -3.2940793 -3.2934823 -3.2928517 -3.2897398 -3.2892039 -3.2885214 -3.2882063 -3.2812002 -3.2808153 -3.2805970 -3.2802465 -2.0543194 -2.0542875 -2.0542652 -2.0541587 -2.0541354 -2.0541300 -2.0541296 -2.0541189 -2.0541023 -2.0540846 -2.0540505 -2.0540098 -2.0535045 -2.0534932 -2.0534691 -2.0534666 -2.0530781 -2.0530299 -2.0530265 -2.0529920 -1.5147438 -1.5087977 -0.4593885 -0.4502731 -0.4389673 -0.4330368 -0.4191882 -0.4150306 -0.3049395 -0.2490777 -0.2281385 -0.2165663 0.1911621 0.2016151 0.2068468 0.2932944 0.3091171 0.3208981 0.3214512 0.3231631 0.3352812 0.3535008 0.3838660 0.3962767 0.4093383 0.4292755 0.4554176 0.4602090 0.4665250 0.4896599 0.5042148 0.5147257 0.5235098 0.5311056 0.5373030 0.5392191 0.5683838 0.5839664 0.5842467 0.6047977 0.6096250 0.6320392 0.6378593 0.7003458 0.7426272 0.7745650 0.7984643 0.8408017 0.8449200 0.8453449 0.8478113 0.8678809 0.8821767 0.8991732 0.9204060 0.9545374 0.9553514 0.9841514 1.0391987 1.0642737 1.0776301 1.0856932 1.0921449 1.0949298 1.1056426 1.1238380 1.1335608 1.1411708 1.1439038 1.1444896 1.1452144 1.1494086 1.1833700 1.1961727 1.2307901 1.2310762 1.2376403 1.2603904 1.2660673 1.2765467 1.2883297 1.3019196 1.3426982 1.3495011 1.3716909 1.3810313 1.4170114 1.4540995 1.4698949 1.4910578 1.5436388 1.5975238 1.6570176 1.6744499 1.7013810 1.7075225 1.7239082 1.7380748 1.7567963 1.7674628 1.7759775 1.8226331 1.8320800 1.8487563 1.8927701 1.9159723 1.9230025 1.9499038 1.9541055 1.9658007 1.9682846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2875.869 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.834 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.12500 0.28571 0.12500 12 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2942640 -3.2938557 -3.2934596 -3.2928743 -3.2897212 -3.2892248 -3.2887464 -3.2884280 -3.2811773 -3.2807944 -3.2806189 -3.2802686 -2.0543267 -2.0543120 -2.0542671 -2.0541800 -2.0541606 -2.0541222 -2.0541186 -2.0541141 -2.0541080 -2.0540908 -2.0540522 -2.0540399 -2.0535057 -2.0534828 -2.0534738 -2.0534612 -2.0530684 -2.0530397 -2.0530240 -2.0529863 -1.5145023 -1.5090084 -0.4673732 -0.4440834 -0.4410639 -0.4377337 -0.4153652 -0.4114866 -0.2996221 -0.2462611 -0.2326935 -0.2198756 0.1944648 0.2084536 0.2133690 0.2862838 0.3103596 0.3146362 0.3223661 0.3276046 0.3336909 0.3492149 0.3790467 0.3895643 0.4131824 0.4329955 0.4540004 0.4613461 0.4750914 0.4905762 0.5005921 0.5140464 0.5263010 0.5278897 0.5343864 0.5354190 0.5643219 0.5741886 0.5781437 0.6088698 0.6186508 0.6331164 0.6552233 0.6911863 0.7266167 0.7713179 0.8146893 0.8356797 0.8386668 0.8419033 0.8660438 0.8716364 0.8828286 0.9137518 0.9451229 0.9518772 0.9731492 0.9976425 1.0130895 1.0593084 1.0604726 1.0675106 1.0880304 1.0976326 1.1054012 1.1148215 1.1157182 1.1307343 1.1325276 1.1369350 1.1453441 1.1676666 1.1827725 1.2039529 1.2125007 1.2313927 1.2352542 1.2406236 1.2588299 1.2698688 1.2976115 1.3015493 1.3218218 1.3510978 1.3691266 1.4146814 1.4449689 1.4823948 1.4827220 1.5316090 1.5568905 1.5999892 1.6576825 1.6778928 1.6866057 1.6938906 1.7146382 1.7256205 1.7400219 1.7559095 1.7624556 1.8124454 1.8312871 1.8511496 1.8586516 1.8723756 1.9209690 1.9371374 1.9843125 1.9853628 1.9951252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5764.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6326.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2931.007 Mflops Seclr4(Backtransform (CPU)) : 0.030 2218.254 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.28571 0.25000 13 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2936126 -3.2933894 -3.2932190 -3.2929401 -3.2896651 -3.2893875 -3.2892830 -3.2890591 -3.2811123 -3.2807333 -3.2806844 -3.2803302 -2.0543288 -2.0543243 -2.0542703 -2.0542000 -2.0541548 -2.0541353 -2.0541294 -2.0541276 -2.0541077 -2.0540973 -2.0540551 -2.0540168 -2.0535117 -2.0534705 -2.0534666 -2.0534647 -2.0530936 -2.0530592 -2.0530309 -2.0529772 -1.5138210 -1.5096151 -0.4756550 -0.4589638 -0.4346596 -0.4289077 -0.4166715 -0.4052633 -0.2860435 -0.2447574 -0.2381801 -0.2272795 0.2026063 0.2197721 0.2269794 0.2658547 0.3090946 0.3153810 0.3205715 0.3315144 0.3346870 0.3449450 0.3711996 0.3759036 0.4222524 0.4418796 0.4530739 0.4666912 0.4884575 0.4901239 0.5020747 0.5124320 0.5176416 0.5224075 0.5252046 0.5270533 0.5615164 0.5648906 0.5797836 0.6196852 0.6313828 0.6353669 0.6669851 0.6754438 0.7295083 0.7493385 0.7993682 0.8241557 0.8361143 0.8539546 0.8714310 0.8916963 0.9147585 0.9206508 0.9332655 0.9903069 0.9911163 1.0102924 1.0235830 1.0265644 1.0516585 1.0667501 1.0722906 1.0822309 1.0866307 1.0870272 1.1023692 1.1196658 1.1272665 1.1433018 1.1439067 1.1515172 1.1798773 1.2088667 1.2191454 1.2251641 1.2406962 1.2410580 1.2493792 1.2622732 1.2782381 1.2956260 1.3004417 1.3652613 1.3726123 1.4693541 1.4806698 1.4972261 1.5347981 1.5541063 1.5804892 1.5920458 1.6445516 1.6496869 1.6591937 1.6595917 1.6737928 1.6923499 1.7291830 1.7569410 1.7898824 1.7955277 1.8138101 1.8281561 1.8733412 1.8798679 1.9103674 1.9551465 1.9718074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5992.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2863.320 Mflops Seclr4(Backtransform (CPU)) : 0.040 1691.677 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.37500 0.28571 0.37500 14 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2932864 -3.2930475 -3.2926403 -3.2922563 -3.2903563 -3.2900077 -3.2895729 -3.2893694 -3.2810144 -3.2807828 -3.2806404 -3.2804222 -2.0543276 -2.0542951 -2.0542582 -2.0542320 -2.0541493 -2.0541378 -2.0541345 -2.0541075 -2.0540991 -2.0540946 -2.0540723 -2.0540636 -2.0534881 -2.0534800 -2.0534576 -2.0534485 -2.0530875 -2.0530771 -2.0530146 -2.0529992 -1.5128191 -1.5105424 -0.4795681 -0.4709314 -0.4298102 -0.4195982 -0.4181056 -0.4050610 -0.2713898 -0.2547941 -0.2331666 -0.2327435 0.2102685 0.2252843 0.2280984 0.2468792 0.3103981 0.3228807 0.3265319 0.3329423 0.3384700 0.3447409 0.3620995 0.3664268 0.4332927 0.4491156 0.4564186 0.4772542 0.4822945 0.5009799 0.5024213 0.5069283 0.5120160 0.5122741 0.5143729 0.5177329 0.5690509 0.5734426 0.5908474 0.6215213 0.6335012 0.6446397 0.6564749 0.6649711 0.7256745 0.7358846 0.8008882 0.8223820 0.8343279 0.8580694 0.8747205 0.8808047 0.8838968 0.9175311 0.9326864 0.9781865 0.9796454 0.9992145 1.0409780 1.0505934 1.0510038 1.0770744 1.0794704 1.0901914 1.0953050 1.1020480 1.1114612 1.1301269 1.1309517 1.1394197 1.1441883 1.1497679 1.1706370 1.1878994 1.2219409 1.2246321 1.2396914 1.2414848 1.2552766 1.2617605 1.2941552 1.3082084 1.3165967 1.3419794 1.4070544 1.4435938 1.4610596 1.4671310 1.4983362 1.5056586 1.5701890 1.5825119 1.6038697 1.6369064 1.6597112 1.6607400 1.7057133 1.7238271 1.7268767 1.7644022 1.7880514 1.8055402 1.8454213 1.8571353 1.8801262 1.9178589 1.9333728 1.9362235 1.9642270 1.9715971 1.9842518 1.9918589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1364 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1364 128 allocate hpanel 1.3 MB dimensions 1364 128 allocate spanelus 1.3 MB dimensions 1364 128 allocate slen 1.3 MB dimensions 1364 128 allocate x2 1.3 MB dimensions 1364 128 allocate legendre 17.3 MB dimensions 1364 13 128 allocate al,bl (row) 0.5 MB dimensions 1364 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1364 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1364 4 allocate phsc 0.0 MB dimensions 1364 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6042.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.040 1674.446 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.50000 0.28571 0.50000 15 MATRIX SIZE 1364 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2931667 -3.2931663 -3.2914977 -3.2914934 -3.2911327 -3.2911284 -3.2894711 -3.2894706 -3.2808986 -3.2808969 -3.2805323 -3.2805306 -2.0542871 -2.0542870 -2.0542434 -2.0542434 -2.0541388 -2.0541388 -2.0541163 -2.0541162 -2.0540831 -2.0540831 -2.0540792 -2.0540792 -2.0534737 -2.0534737 -2.0534435 -2.0534435 -2.0530766 -2.0530766 -2.0530124 -2.0530124 -1.5116653 -1.5116653 -0.4780410 -0.4780410 -0.4242844 -0.4242844 -0.4098014 -0.4098013 -0.2623235 -0.2623234 -0.2325855 -0.2325854 0.2154762 0.2154764 0.2360433 0.2360434 0.3202740 0.3202743 0.3313817 0.3313821 0.3441136 0.3441136 0.3602799 0.3602799 0.4436777 0.4436790 0.4700928 0.4700933 0.4912636 0.4912642 0.5049949 0.5049951 0.5088424 0.5088434 0.5115538 0.5115539 0.5838994 0.5838995 0.6026438 0.6026442 0.6413782 0.6413785 0.6549710 0.6549718 0.7245960 0.7245962 0.8156634 0.8156635 0.8474239 0.8474241 0.8676333 0.8676334 0.8907662 0.8907662 0.9536269 0.9536271 0.9839601 0.9839603 1.0230576 1.0230576 1.0831774 1.0831775 1.0987207 1.0987208 1.1102582 1.1102582 1.1231818 1.1231819 1.1442205 1.1442206 1.1638061 1.1638061 1.1681461 1.1681461 1.2190051 1.2190053 1.2413791 1.2413791 1.2700645 1.2700645 1.3118423 1.3118423 1.3496477 1.3496479 1.4025382 1.4025383 1.4254214 1.4254217 1.4686087 1.4686091 1.5559289 1.5559291 1.6081954 1.6081955 1.6885884 1.6885885 1.7379562 1.7379562 1.7559773 1.7559773 1.8229146 1.8229147 1.8597282 1.8597285 1.8936101 1.8936103 1.9118626 1.9118626 1.9498517 1.9498517 1.9848275 1.9848276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6299.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 2968.541 Mflops Seclr4(Backtransform (CPU)) : 0.040 1670.616 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.00000 0.42857 0.00000 16 MATRIX SIZE 1372 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2943616 -3.2942121 -3.2922760 -3.2916756 -3.2909384 -3.2903732 -3.2884197 -3.2883081 -3.2810762 -3.2809392 -3.2804833 -3.2803587 -2.0542801 -2.0542456 -2.0542360 -2.0542243 -2.0541387 -2.0541312 -2.0541233 -2.0541158 -2.0541058 -2.0541054 -2.0540998 -2.0540915 -2.0535016 -2.0534787 -2.0534728 -2.0534687 -2.0530383 -2.0530289 -2.0530102 -2.0530030 -1.5128119 -1.5106894 -0.4557211 -0.4468934 -0.4406752 -0.4302261 -0.4295942 -0.4215338 -0.2809637 -0.2610553 -0.2280921 -0.2237479 0.1997625 0.2156699 0.2338845 0.2753678 0.2826190 0.2998819 0.3290635 0.3321610 0.3405696 0.3471753 0.3844339 0.3846646 0.4190774 0.4266929 0.4731785 0.4748790 0.4817510 0.4869206 0.4947014 0.5012078 0.5182202 0.5275609 0.5282233 0.5282885 0.5844708 0.5906915 0.6081054 0.6094219 0.6200629 0.6282808 0.6427022 0.6826763 0.7714090 0.7730505 0.7878277 0.8171687 0.8190923 0.8376366 0.8589272 0.8623202 0.8678497 0.8776804 0.8934453 0.9245760 0.9844958 1.0316778 1.0416603 1.0446484 1.0670868 1.0737331 1.0897604 1.0969099 1.0995608 1.1303633 1.1379219 1.1494041 1.1500089 1.1523103 1.1617080 1.1751072 1.1884034 1.2131108 1.2176549 1.2265948 1.2451783 1.2455667 1.2925793 1.2948804 1.3048221 1.3127642 1.3136628 1.3432765 1.3561992 1.3704691 1.3735524 1.3812273 1.4300053 1.4393121 1.5946418 1.6475125 1.6843259 1.7010303 1.7062557 1.7198744 1.7544441 1.7558358 1.7713909 1.7728764 1.8096447 1.8264956 1.8376879 1.8465018 1.8532649 1.8689185 1.9295787 1.9480256 1.9925124 1.9937645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1367 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1367 128 allocate hpanel 1.3 MB dimensions 1367 128 allocate spanelus 1.3 MB dimensions 1367 128 allocate slen 1.3 MB dimensions 1367 128 allocate x2 1.3 MB dimensions 1367 128 allocate legendre 17.4 MB dimensions 1367 13 128 allocate al,bl (row) 0.5 MB dimensions 1367 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1367 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1367 4 allocate phsc 0.0 MB dimensions 1367 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6082.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5940.693 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2862.182 Mflops Seclr4(Backtransform (CPU)) : 0.030 2211.282 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.12500 0.42857 0.12500 17 MATRIX SIZE 1367 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941322 -3.2939878 -3.2922521 -3.2916982 -3.2909176 -3.2903939 -3.2886437 -3.2885300 -3.2810542 -3.2809172 -3.2805063 -3.2803818 -2.0542808 -2.0542731 -2.0542550 -2.0542397 -2.0541405 -2.0541297 -2.0541196 -2.0541157 -2.0541120 -2.0541054 -2.0540900 -2.0540552 -2.0534882 -2.0534834 -2.0534607 -2.0534322 -2.0530714 -2.0530398 -2.0530061 -2.0530031 -1.5127125 -1.5107513 -0.4654301 -0.4574799 -0.4305381 -0.4294573 -0.4212588 -0.4199985 -0.2770819 -0.2580602 -0.2319386 -0.2272507 0.2021752 0.2189617 0.2378058 0.2727364 0.2840431 0.3003414 0.3294971 0.3306707 0.3385007 0.3447152 0.3804337 0.3813192 0.4235925 0.4313481 0.4686271 0.4753876 0.4847413 0.4902348 0.4914285 0.5085634 0.5154534 0.5237602 0.5259341 0.5260293 0.5765424 0.5768468 0.6070529 0.6111956 0.6306645 0.6331687 0.6437796 0.6761628 0.7531192 0.7611230 0.8172656 0.8178010 0.8339011 0.8370524 0.8600509 0.8681479 0.8840630 0.9000753 0.9075352 0.9334697 0.9754601 1.0102493 1.0164876 1.0398670 1.0517188 1.0784530 1.0834615 1.0983230 1.1104661 1.1116251 1.1161700 1.1400850 1.1410071 1.1496815 1.1508901 1.1734534 1.1967977 1.2060944 1.2198271 1.2373312 1.2388174 1.2495490 1.2582959 1.2967317 1.3120308 1.3171052 1.3271959 1.3510923 1.3674963 1.3750271 1.3887922 1.4060181 1.4390211 1.4560289 1.6094313 1.6376495 1.6646086 1.6748859 1.7082759 1.7089159 1.7517377 1.7685151 1.7827181 1.7878000 1.7978298 1.8212644 1.8271222 1.8484191 1.8640698 1.8766640 1.9065100 1.9323869 1.9411920 1.9971746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5776.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6189.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2841.103 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.42857 0.25000 18 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2934857 -3.2933438 -3.2921871 -3.2917614 -3.2908571 -3.2904554 -3.2892836 -3.2891658 -3.2809898 -3.2808556 -3.2805710 -3.2804443 -2.0543142 -2.0542898 -2.0542829 -2.0542345 -2.0541482 -2.0541392 -2.0541345 -2.0541192 -2.0541075 -2.0540993 -2.0540957 -2.0540720 -2.0534849 -2.0534773 -2.0534639 -2.0534597 -2.0530829 -2.0530663 -2.0530223 -2.0530069 -1.5124372 -1.5109358 -0.4772353 -0.4715128 -0.4273177 -0.4207324 -0.4174178 -0.4088785 -0.2679247 -0.2531055 -0.2383747 -0.2344500 0.2056344 0.2214748 0.2393406 0.2567965 0.2985576 0.3088867 0.3295588 0.3318688 0.3383833 0.3431348 0.3705975 0.3717228 0.4345479 0.4429444 0.4654853 0.4803398 0.4808385 0.4955302 0.4996748 0.5085899 0.5106655 0.5151039 0.5154592 0.5161816 0.5650463 0.5696598 0.6084637 0.6204310 0.6311629 0.6438144 0.6492805 0.6678006 0.7411195 0.7436930 0.8167129 0.8233009 0.8428552 0.8464548 0.8690765 0.8792621 0.8975152 0.9133699 0.9481474 0.9505889 0.9804445 0.9836442 1.0158011 1.0325888 1.0359848 1.0493195 1.0564286 1.0945805 1.1084056 1.1087657 1.1164790 1.1260379 1.1384982 1.1431083 1.1473276 1.1541797 1.1668951 1.1832363 1.2305831 1.2354356 1.2393160 1.2465131 1.2625285 1.2852693 1.2971506 1.3194578 1.3223635 1.3594828 1.3972249 1.4157823 1.4433381 1.4477089 1.4615374 1.4731132 1.6025796 1.6066016 1.6269264 1.6641818 1.6906974 1.6999987 1.7121085 1.7407627 1.7715787 1.7791797 1.7893543 1.8116022 1.8169131 1.8309842 1.8882681 1.8923587 1.9089682 1.9500798 1.9624527 1.9721427 1.9879490 1.9968736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6271.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2905.484 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.37500 0.42857 0.37500 19 MATRIX SIZE 1370 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2925183 -3.2923848 -3.2920897 -3.2918555 -3.2907690 -3.2905460 -3.2902391 -3.2901182 -3.2808946 -3.2807603 -3.2806670 -3.2805395 -2.0542978 -2.0542847 -2.0542697 -2.0542635 -2.0541453 -2.0541448 -2.0541339 -2.0541183 -2.0541009 -2.0540986 -2.0540910 -2.0540822 -2.0534696 -2.0534614 -2.0534603 -2.0534437 -2.0531037 -2.0530761 -2.0530061 -2.0529942 -1.5120475 -1.5112347 -0.4846652 -0.4816961 -0.4244258 -0.4206578 -0.4077067 -0.4029144 -0.2617429 -0.2568880 -0.2367601 -0.2357446 0.2029186 0.2111725 0.2366485 0.2453093 0.3183340 0.3278340 0.3345738 0.3370132 0.3412893 0.3428279 0.3587997 0.3601614 0.4485245 0.4585293 0.4665389 0.4822274 0.4860654 0.4959099 0.4987786 0.4996385 0.5012103 0.5029547 0.5041226 0.5077971 0.5716740 0.5797226 0.6064484 0.6214809 0.6461644 0.6495012 0.6496391 0.6695800 0.7225584 0.7278491 0.7932273 0.8203691 0.8482264 0.8532848 0.8588761 0.8728858 0.9087815 0.9257931 0.9388635 0.9526468 0.9554660 0.9780314 1.0323164 1.0429512 1.0584810 1.0641249 1.0713807 1.0917940 1.1067803 1.1104281 1.1196255 1.1265442 1.1335379 1.1364246 1.1492768 1.1520474 1.1656197 1.1765023 1.2142897 1.2217826 1.2457629 1.2494377 1.2598610 1.2672338 1.2953172 1.2969581 1.3592127 1.3672442 1.3887660 1.3959604 1.4442782 1.5069322 1.5157537 1.5242845 1.5525478 1.5727673 1.5974035 1.6221168 1.6315666 1.6756778 1.6829117 1.7136155 1.7220924 1.7681545 1.7894500 1.8339245 1.8359166 1.8475782 1.8725938 1.8838980 1.9381715 1.9496207 1.9616411 1.9786285 1.9958742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1364 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1364 128 allocate hpanel 1.3 MB dimensions 1364 128 allocate spanelus 1.3 MB dimensions 1364 128 allocate slen 1.3 MB dimensions 1364 128 allocate x2 1.3 MB dimensions 1364 128 allocate legendre 17.3 MB dimensions 1364 13 128 allocate al,bl (row) 0.5 MB dimensions 1364 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1364 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1364 4 allocate phsc 0.0 MB dimensions 1364 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6042.182 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.120 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.040 1674.446 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.7 K= 0.50000 0.42857 0.50000 20 MATRIX SIZE 1364 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2919775 -3.2919770 -3.2913835 -3.2913792 -3.2912465 -3.2912422 -3.2906524 -3.2906520 -3.2807812 -3.2807795 -3.2806499 -3.2806482 -2.0542852 -2.0542851 -2.0542455 -2.0542454 -2.0541383 -2.0541383 -2.0541096 -2.0541096 -2.0541023 -2.0541023 -2.0540957 -2.0540957 -2.0534671 -2.0534671 -2.0534506 -2.0534506 -2.0530848 -2.0530848 -2.0529914 -2.0529914 -1.5116223 -1.5116223 -0.4862652 -0.4862652 -0.4218857 -0.4218857 -0.4026615 -0.4026615 -0.2607837 -0.2607836 -0.2338904 -0.2338903 0.2009837 0.2009837 0.2399601 0.2399602 0.3335474 0.3335478 0.3390069 0.3390073 0.3419291 0.3419294 0.3542253 0.3542258 0.4619569 0.4619583 0.4765406 0.4765416 0.4873213 0.4873220 0.4930710 0.4930713 0.5006334 0.5006344 0.5021133 0.5021138 0.5882505 0.5882510 0.6121172 0.6121178 0.6340517 0.6340518 0.6784116 0.6784125 0.7180565 0.7180567 0.7905908 0.7905909 0.8306649 0.8306650 0.8866731 0.8866731 0.9229375 0.9229376 0.9474442 0.9474444 0.9540617 0.9540617 1.0332778 1.0332778 1.0574739 1.0574739 1.1017864 1.1017864 1.1066125 1.1066126 1.1289342 1.1289342 1.1311709 1.1311709 1.1531679 1.1531679 1.1941891 1.1941893 1.2139462 1.2139463 1.2562976 1.2562976 1.2662468 1.2662469 1.2919218 1.2919219 1.3398731 1.3398731 1.3763010 1.3763010 1.5037141 1.5037144 1.5142514 1.5142515 1.5577763 1.5577765 1.6032555 1.6032557 1.6304511 1.6304513 1.6827855 1.6827856 1.7237544 1.7237547 1.8038658 1.8038658 1.8885402 1.8885402 1.9044420 1.9044422 1.9270837 1.9270839 1.9654282 1.9654283 1.9812134 1.9812136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5701.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6108.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2827.247 Mflops Seclr4(Backtransform (CPU)) : 0.030 2233.375 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.00000 0.00000 21 MATRIX SIZE 1369 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2945222 -3.2940523 -3.2937326 -3.2930940 -3.2894890 -3.2889592 -3.2885435 -3.2881865 -3.2812259 -3.2807909 -3.2806188 -3.2802227 -2.0543147 -2.0542935 -2.0542653 -2.0541472 -2.0541314 -2.0541162 -2.0540980 -2.0540957 -2.0540907 -2.0540857 -2.0540559 -2.0540179 -2.0535525 -2.0534635 -2.0534606 -2.0534449 -2.0531090 -2.0530733 -2.0530302 -2.0529750 -1.5151489 -1.5084030 -0.4587426 -0.4526142 -0.4408659 -0.4290584 -0.4169650 -0.4149248 -0.3109432 -0.2413111 -0.2353234 -0.2147172 0.2013000 0.2053636 0.2256207 0.2982190 0.2999268 0.3092644 0.3197398 0.3318995 0.3342853 0.3394069 0.3742534 0.3830288 0.4070120 0.4301908 0.4446576 0.4613143 0.4847062 0.4886644 0.5047178 0.5099027 0.5291601 0.5320454 0.5406567 0.5409472 0.5419905 0.5436555 0.5809762 0.6036449 0.6189485 0.6209590 0.6467995 0.7027759 0.7380226 0.7989566 0.8032699 0.8421021 0.8575138 0.8694000 0.8896711 0.9022712 0.9044023 0.9376219 0.9492272 0.9691612 0.9720026 0.9972702 1.0084967 1.0413528 1.0618415 1.0654873 1.0671738 1.0857318 1.0868815 1.1063470 1.1224451 1.1243116 1.1400380 1.1423202 1.1434202 1.1462285 1.1479349 1.1496379 1.1843149 1.1942505 1.2295231 1.2439218 1.2492492 1.2556528 1.2903879 1.3226248 1.3806854 1.3886183 1.3918404 1.4737344 1.4929229 1.5001306 1.5018682 1.5748871 1.5773106 1.5877934 1.6291538 1.6359274 1.6594967 1.6681626 1.6943476 1.7096228 1.7518059 1.7618932 1.7766689 1.7894885 1.7970258 1.8320205 1.8539779 1.8739950 1.8946446 1.9126142 1.9442130 1.9462933 1.9504318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1372 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1372 128 allocate hpanel 1.3 MB dimensions 1372 128 allocate spanelus 1.3 MB dimensions 1372 128 allocate slen 1.3 MB dimensions 1372 128 allocate x2 1.3 MB dimensions 1372 128 allocate legendre 17.4 MB dimensions 1372 13 128 allocate al,bl (row) 0.5 MB dimensions 1372 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1372 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1372 4 allocate phsc 0.0 MB dimensions 1372 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6149.121 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6299.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 2943.169 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.37500 0.00000 0.12500 22 MATRIX SIZE 1372 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2944149 -3.2941603 -3.2927558 -3.2921437 -3.2904578 -3.2899049 -3.2884610 -3.2882681 -3.2811261 -3.2808902 -3.2805288 -3.2803147 -2.0543022 -2.0542605 -2.0542567 -2.0542063 -2.0541399 -2.0541382 -2.0541302 -2.0541252 -2.0541220 -2.0540854 -2.0540823 -2.0540226 -2.0535166 -2.0534704 -2.0534597 -2.0534540 -2.0530739 -2.0530663 -2.0530294 -2.0529825 -1.5135809 -1.5099256 -0.4561138 -0.4448435 -0.4422079 -0.4338404 -0.4254942 -0.4213747 -0.2891495 -0.2547066 -0.2294235 -0.2215934 0.2173862 0.2285969 0.2469151 0.2815574 0.2927991 0.2935573 0.3154505 0.3263914 0.3333987 0.3379524 0.3525998 0.3839472 0.4155436 0.4359083 0.4407485 0.4726146 0.4884544 0.4997802 0.5037668 0.5103445 0.5149472 0.5297271 0.5303818 0.5319406 0.5581402 0.5618944 0.5899941 0.6073989 0.6179420 0.6243875 0.6377538 0.6865541 0.7554607 0.7623342 0.7930885 0.8005215 0.8500052 0.8645065 0.8883408 0.9106877 0.9366993 0.9437840 0.9641045 0.9715686 0.9810595 1.0024985 1.0269272 1.0370260 1.0404955 1.0557948 1.0620877 1.0829450 1.0883364 1.1153877 1.1222791 1.1264414 1.1273792 1.1392059 1.1435934 1.1454890 1.1587581 1.1718410 1.2128849 1.2241635 1.2259397 1.2372002 1.2419671 1.2783348 1.2909474 1.2926870 1.3113784 1.3489481 1.3863946 1.4393880 1.4595460 1.4636973 1.5406651 1.5507837 1.5865258 1.6229746 1.6345926 1.6862230 1.7058399 1.7219801 1.7270202 1.7445858 1.7515497 1.7526664 1.7542079 1.7688185 1.7758527 1.8040578 1.8516700 1.8635862 1.8642422 1.8673906 1.9106322 1.9748593 1.9956492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6311.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6311.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2921.202 Mflops Seclr4(Backtransform (CPU)) : 0.040 1711.939 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.00000 0.25000 23 MATRIX SIZE 1384 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2942890 -3.2942878 -3.2916084 -3.2916039 -3.2910242 -3.2910199 -3.2883665 -3.2883651 -3.2810096 -3.2810079 -3.2804224 -3.2804207 -2.0543358 -2.0542639 -2.0542430 -2.0542212 -2.0541687 -2.0541449 -2.0541416 -2.0541377 -2.0541340 -2.0541107 -2.0540880 -2.0540830 -2.0535069 -2.0534895 -2.0534853 -2.0534665 -2.0531185 -2.0530642 -2.0530232 -2.0530177 -1.5117463 -1.5117392 -0.4517123 -0.4500264 -0.4353764 -0.4352261 -0.4301884 -0.4264359 -0.2694649 -0.2657567 -0.2280282 -0.2266817 0.2130883 0.2401608 0.2563177 0.2728757 0.2786589 0.2883386 0.3228370 0.3316642 0.3332762 0.3408921 0.3545683 0.3798001 0.4241150 0.4270849 0.4548272 0.4740562 0.4855012 0.4861575 0.4971787 0.5177312 0.5224136 0.5225635 0.5275963 0.5280538 0.5800444 0.5871141 0.5930970 0.6106583 0.6157034 0.6271356 0.6507241 0.6575154 0.7303400 0.7482589 0.7764871 0.7811035 0.8319660 0.8816818 0.8842973 0.8849202 0.9031325 0.9277929 0.9534618 0.9708466 1.0157203 1.0231128 1.0248787 1.0501974 1.0535561 1.0714972 1.0785398 1.0843114 1.1195239 1.1261299 1.1277968 1.1293150 1.1347930 1.1372633 1.1440106 1.1740238 1.1768971 1.1959231 1.2200546 1.2202703 1.2372793 1.2560069 1.2568275 1.2680559 1.2762383 1.2971281 1.3140608 1.3184912 1.3628044 1.3990114 1.4035160 1.4227334 1.4872957 1.5277740 1.6145729 1.6200533 1.6524474 1.6629864 1.6927823 1.7101758 1.7161868 1.7479777 1.7518849 1.7530527 1.7591387 1.7748666 1.8143591 1.8689072 1.8776433 1.8781780 1.9017419 1.9087582 1.9261205 1.9449243 1.9827416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5903.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6178.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2833.858 Mflops Seclr4(Backtransform (CPU)) : 0.040 1738.391 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.62500 0.00000 0.37500 24 MATRIX SIZE 1385 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2944144 -3.2941635 -3.2927570 -3.2921422 -3.2904583 -3.2899044 -3.2884621 -3.2882695 -3.2811284 -3.2808924 -3.2805280 -3.2803149 -2.0543213 -2.0543176 -2.0542951 -2.0541853 -2.0541811 -2.0541456 -2.0541313 -2.0541303 -2.0541287 -2.0541000 -2.0540842 -2.0540400 -2.0535098 -2.0534806 -2.0534629 -2.0534510 -2.0531317 -2.0530816 -2.0530321 -2.0529997 -1.5135717 -1.5099295 -0.4571749 -0.4446461 -0.4422544 -0.4373318 -0.4255743 -0.4195684 -0.2777517 -0.2552762 -0.2291428 -0.2288601 0.2043063 0.2272836 0.2390627 0.2700540 0.3020230 0.3024299 0.3282698 0.3287970 0.3295418 0.3403469 0.3691570 0.3801328 0.4165157 0.4301153 0.4573237 0.4689236 0.4734652 0.4856605 0.4970645 0.5158243 0.5257846 0.5293288 0.5309415 0.5325790 0.5710281 0.5994795 0.6004154 0.6117223 0.6118817 0.6134596 0.6342364 0.6692165 0.7118688 0.7616395 0.7835171 0.8160818 0.8258650 0.8424154 0.8736043 0.8968637 0.9105040 0.9185385 0.9321818 0.9468903 1.0074752 1.0213575 1.0324631 1.0594775 1.0630184 1.0747383 1.0979095 1.1169281 1.1179795 1.1258680 1.1270615 1.1288078 1.1401665 1.1434648 1.1550400 1.1619732 1.1838599 1.2071931 1.2182071 1.2201156 1.2397087 1.2441778 1.2565639 1.2603397 1.3063927 1.3099116 1.3399826 1.3420522 1.3470522 1.3608818 1.4340295 1.4413001 1.4475097 1.5016391 1.5915780 1.6185122 1.6204293 1.6490132 1.6966417 1.7118983 1.7266270 1.7347431 1.7378146 1.7658917 1.7932017 1.7948172 1.8037693 1.8740627 1.8857849 1.8974683 1.8990226 1.9311947 1.9382268 1.9473939 1.9625281 1.9698996 1.9950021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6284.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6284.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2884.716 Mflops Seclr4(Backtransform (CPU)) : 0.040 1730.869 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.00000 0.50000 25 MATRIX SIZE 1382 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945215 -3.2940561 -3.2937337 -3.2930959 -3.2894901 -3.2889605 -3.2885438 -3.2881872 -3.2812266 -3.2807912 -3.2806204 -3.2802235 -2.0543358 -2.0543129 -2.0543064 -2.0541815 -2.0541626 -2.0541581 -2.0541278 -2.0541233 -2.0541150 -2.0540772 -2.0540450 -2.0540192 -2.0535556 -2.0534790 -2.0534731 -2.0534506 -2.0531039 -2.0530913 -2.0530396 -2.0529803 -1.5151401 -1.5084044 -0.4592221 -0.4524243 -0.4472776 -0.4269754 -0.4169886 -0.4143868 -0.2961786 -0.2451467 -0.2307157 -0.2261554 0.1989837 0.2079638 0.2194054 0.2837087 0.3029340 0.3236133 0.3247840 0.3256817 0.3341980 0.3429255 0.3789261 0.3918263 0.4070342 0.4305026 0.4500151 0.4565809 0.4746848 0.4846935 0.4986397 0.5128995 0.5318629 0.5345294 0.5417025 0.5430264 0.5516402 0.5544253 0.6005468 0.6062271 0.6155236 0.6192548 0.6272635 0.6903414 0.7062781 0.7984108 0.8108004 0.8237999 0.8379141 0.8525397 0.8891001 0.8939752 0.9215348 0.9234993 0.9253066 0.9443995 0.9456055 1.0112968 1.0297392 1.0642904 1.0739599 1.0951764 1.0980536 1.1035070 1.1146890 1.1218996 1.1252373 1.1261721 1.1302430 1.1368243 1.1388619 1.1422275 1.1626676 1.1876266 1.1968485 1.2198645 1.2212277 1.2427973 1.2662626 1.2732599 1.3334376 1.3413790 1.3460388 1.3720530 1.3900314 1.3927639 1.4606788 1.4737486 1.4977633 1.5034012 1.5779730 1.5918066 1.6184388 1.6312468 1.6718135 1.7105680 1.7265349 1.7498447 1.7530627 1.7544785 1.7892365 1.7986875 1.8157244 1.8313629 1.8362750 1.8515121 1.8604807 1.8915621 1.9002948 1.9412100 1.9478391 1.9961239 1.9998900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6122.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2905.484 Mflops Seclr4(Backtransform (CPU)) : 0.030 2252.280 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.00000 0.62500 26 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945934 -3.2943884 -3.2939835 -3.2937317 -3.2888430 -3.2885972 -3.2883311 -3.2881301 -3.2812935 -3.2807243 -3.2806804 -3.2801632 -2.0543224 -2.0543178 -2.0543012 -2.0541653 -2.0541576 -2.0541455 -2.0541119 -2.0541083 -2.0540855 -2.0540723 -2.0539989 -2.0539784 -2.0535663 -2.0535192 -2.0534435 -2.0534177 -2.0530955 -2.0530891 -2.0530586 -2.0529658 -1.5161964 -1.5073935 -0.4593055 -0.4575452 -0.4505839 -0.4149101 -0.4113819 -0.4111039 -0.3176572 -0.2427200 -0.2279261 -0.2188424 0.1878710 0.1971313 0.1990339 0.2949361 0.3016793 0.3238587 0.3249955 0.3273254 0.3382208 0.3690967 0.3814480 0.4002654 0.4079821 0.4296130 0.4491840 0.4503121 0.4621757 0.4839584 0.4957363 0.5113213 0.5283603 0.5337755 0.5382203 0.5492877 0.5507261 0.5527252 0.5863954 0.6001430 0.6167662 0.6171244 0.6378140 0.7054995 0.7167663 0.7959310 0.8045974 0.8377868 0.8523456 0.8836292 0.8844052 0.8911115 0.9097913 0.9191673 0.9264304 0.9629082 0.9642743 0.9839913 1.0436820 1.0481788 1.0579270 1.0967997 1.0977243 1.1013156 1.1175240 1.1180425 1.1189390 1.1212608 1.1307582 1.1338368 1.1373831 1.1456997 1.1474888 1.1705147 1.1837188 1.1923597 1.2184474 1.2253547 1.2816463 1.2890245 1.3549982 1.3621336 1.3782265 1.3857005 1.4075490 1.4221463 1.4694880 1.4916914 1.5342488 1.5635388 1.5705512 1.5826341 1.6071448 1.6305875 1.6312827 1.6541586 1.6636203 1.6794210 1.7577663 1.7664589 1.7698867 1.7709308 1.7903957 1.8342946 1.8700957 1.8747870 1.8818842 1.9364729 1.9379737 1.9490831 1.9600845 1.9727747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6162.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2875.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 2230.736 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.00000 0.75000 27 MATRIX SIZE 1373 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2946183 -3.2946171 -3.2939589 -3.2939579 -3.2886175 -3.2886164 -3.2881126 -3.2881103 -3.2813180 -3.2807019 -3.2806998 -3.2801428 -2.0543489 -2.0543156 -2.0542685 -2.0541985 -2.0541653 -2.0541641 -2.0541066 -2.0541059 -2.0540986 -2.0540974 -2.0539607 -2.0539509 -2.0535955 -2.0535278 -2.0534682 -2.0533526 -2.0531294 -2.0530824 -2.0530254 -2.0529578 -1.5165707 -1.5070402 -0.4593689 -0.4590487 -0.4500837 -0.4104183 -0.4090117 -0.4090101 -0.3315394 -0.2443499 -0.2242392 -0.2121375 0.1780023 0.1836728 0.2000108 0.2916633 0.3095886 0.3137849 0.3290808 0.3290840 0.3518990 0.3798244 0.3798278 0.3975375 0.4182244 0.4391787 0.4399479 0.4495250 0.4522368 0.4821540 0.4973589 0.5085098 0.5240641 0.5344530 0.5344596 0.5534029 0.5556442 0.5556444 0.5750226 0.5972277 0.6114745 0.6183290 0.6644410 0.7216483 0.7216504 0.7677638 0.7948199 0.8382696 0.8438020 0.8737129 0.8842535 0.9080438 0.9212224 0.9240371 0.9294047 0.9294071 0.9797890 1.0009498 1.0353062 1.0681706 1.0681716 1.0745794 1.0850059 1.1047054 1.1131219 1.1230311 1.1299220 1.1301983 1.1344719 1.1344729 1.1402477 1.1498940 1.1547287 1.1630750 1.1691431 1.1897073 1.2135472 1.2135490 1.2665747 1.3041749 1.3137120 1.3951914 1.3951923 1.4076290 1.4120165 1.4163596 1.5204289 1.5343620 1.5351138 1.5381597 1.5628730 1.5628746 1.5756166 1.5804500 1.6041860 1.6244675 1.6483252 1.6530519 1.7239173 1.7490475 1.7543200 1.7950805 1.8103611 1.8819168 1.9272721 1.9272731 1.9379408 1.9439424 1.9563877 1.9835098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6271.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.170 2930.317 Mflops Seclr4(Backtransform (CPU)) : 0.040 1677.479 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.14286 0.00000 28 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2942229 -3.2937635 -3.2937010 -3.2931276 -3.2894639 -3.2889848 -3.2888370 -3.2884734 -3.2811957 -3.2807627 -3.2806481 -3.2802530 -2.0543277 -2.0543072 -2.0542543 -2.0541667 -2.0541596 -2.0541516 -2.0541137 -2.0541061 -2.0540995 -2.0540939 -2.0540276 -2.0540013 -2.0535155 -2.0534850 -2.0534629 -2.0534489 -2.0530777 -2.0530603 -2.0530429 -2.0529766 -1.5147978 -1.5087191 -0.4679296 -0.4421942 -0.4418701 -0.4388767 -0.4151946 -0.4089748 -0.3046284 -0.2423476 -0.2356963 -0.2181202 0.2089023 0.2094807 0.2132446 0.2921010 0.3091051 0.3133737 0.3164999 0.3321028 0.3329996 0.3401952 0.3750884 0.3773209 0.4117413 0.4343022 0.4464072 0.4619118 0.4844975 0.4910671 0.5006645 0.5154778 0.5234323 0.5304730 0.5365881 0.5369360 0.5495894 0.5520351 0.5710111 0.6085566 0.6235828 0.6253476 0.6659700 0.6973168 0.7155107 0.7770205 0.8156632 0.8489464 0.8525665 0.8612858 0.8903601 0.8918395 0.9128495 0.9206259 0.9435627 0.9649071 0.9941519 1.0018593 1.0146526 1.0409375 1.0596741 1.0692450 1.0765159 1.0796068 1.0838148 1.0956109 1.1050660 1.1209624 1.1256616 1.1316190 1.1400815 1.1478659 1.1546708 1.1846278 1.1966553 1.2221508 1.2310914 1.2383757 1.2459825 1.2504162 1.2902951 1.3018057 1.3378928 1.3430236 1.4095170 1.5064412 1.5067348 1.5123547 1.5476277 1.5684767 1.5870389 1.5943423 1.6449401 1.6471712 1.6522230 1.6522765 1.6736793 1.6912050 1.7268518 1.7329676 1.7359680 1.8010929 1.8082198 1.8470744 1.8534438 1.8781547 1.8968077 1.9372863 1.9531667 1.9645207 1.9744290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6189.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6045.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2864.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.746 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.37500 0.14286 0.12500 29 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941175 -3.2938684 -3.2927251 -3.2921736 -3.2904315 -3.2899315 -3.2887536 -3.2885569 -3.2810965 -3.2808616 -3.2805579 -3.2803433 -2.0543018 -2.0542963 -2.0542523 -2.0542263 -2.0541485 -2.0541397 -2.0541245 -2.0541150 -2.0541121 -2.0541008 -2.0540907 -2.0540167 -2.0534914 -2.0534799 -2.0534659 -2.0534254 -2.0530936 -2.0530719 -2.0530102 -2.0529852 -1.5133781 -1.5100843 -0.4676832 -0.4551600 -0.4325023 -0.4323566 -0.4208054 -0.4147982 -0.2842826 -0.2553663 -0.2294703 -0.2255339 0.2219360 0.2274964 0.2291412 0.2753452 0.2930962 0.3102896 0.3189262 0.3283814 0.3356260 0.3360043 0.3555660 0.3792835 0.4209580 0.4399088 0.4444492 0.4733709 0.4887725 0.4955316 0.5032620 0.5134303 0.5161303 0.5249870 0.5267638 0.5271286 0.5603120 0.5694026 0.5723944 0.6121845 0.6275551 0.6409114 0.6417948 0.6824835 0.7296036 0.7431978 0.8215864 0.8233724 0.8392370 0.8620503 0.8960631 0.9056990 0.9228731 0.9250550 0.9486225 0.9734828 0.9740627 1.0045128 1.0315051 1.0333892 1.0465357 1.0576751 1.0679244 1.0736654 1.0992606 1.1067900 1.1114546 1.1234658 1.1300734 1.1360731 1.1362490 1.1445640 1.1598377 1.2084193 1.2138876 1.2291936 1.2332075 1.2399251 1.2404544 1.2525089 1.2801801 1.2916581 1.3092294 1.3607894 1.3806590 1.4629863 1.4739470 1.4920359 1.5220553 1.5402538 1.5737143 1.6124382 1.6262130 1.6546220 1.6744525 1.7182515 1.7235120 1.7329001 1.7397682 1.7523398 1.7828896 1.8101694 1.8139454 1.8283951 1.8331593 1.8411140 1.8550717 1.8777255 1.9117187 1.9920924 1.9979364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6176.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2882.157 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.14286 0.25000 30 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2939934 -3.2939929 -3.2915790 -3.2915745 -3.2910528 -3.2910484 -3.2886555 -3.2886546 -3.2809796 -3.2809779 -3.2804514 -3.2804498 -2.0543139 -2.0542741 -2.0542465 -2.0542131 -2.0541582 -2.0541305 -2.0541274 -2.0541191 -2.0541166 -2.0540989 -2.0540791 -2.0540629 -2.0534791 -2.0534722 -2.0534720 -2.0534417 -2.0531049 -2.0530610 -2.0530059 -2.0530014 -1.5117221 -1.5117157 -0.4640818 -0.4629151 -0.4288503 -0.4255361 -0.4231243 -0.4230044 -0.2658858 -0.2656354 -0.2306457 -0.2278304 0.2140500 0.2375241 0.2415532 0.2538843 0.2925875 0.3065168 0.3249508 0.3300929 0.3400837 0.3414891 0.3534750 0.3767660 0.4296628 0.4313898 0.4579318 0.4731552 0.4858183 0.4879019 0.5020214 0.5165406 0.5180636 0.5183925 0.5243967 0.5245525 0.5773099 0.5809505 0.5931091 0.6100841 0.6309937 0.6313626 0.6545421 0.6557350 0.7043917 0.7542599 0.7891929 0.8147314 0.8314283 0.8696804 0.8732659 0.8753735 0.9012233 0.9306568 0.9311963 0.9749511 0.9796561 1.0159393 1.0288339 1.0340503 1.0763888 1.0899690 1.0909031 1.0940002 1.1024921 1.1071835 1.1249051 1.1261641 1.1335619 1.1423495 1.1528961 1.1640319 1.1866668 1.1945707 1.2213749 1.2342093 1.2364288 1.2425372 1.2463952 1.2679942 1.2759153 1.3077284 1.3410395 1.3467199 1.3871473 1.4004181 1.4116696 1.4185667 1.4761329 1.4790135 1.5522452 1.6266087 1.6278631 1.6604338 1.6669558 1.6987767 1.7146550 1.7606364 1.7744040 1.7908722 1.7937609 1.8268871 1.8332373 1.8444670 1.8635665 1.8774047 1.9036210 1.9064153 1.9204486 1.9628908 1.9819045 1.9932186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6125.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2855.056 Mflops Seclr4(Backtransform (CPU)) : 0.040 1716.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.62500 0.14286 0.37500 31 MATRIX SIZE 1381 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941184 -3.2938682 -3.2927256 -3.2921726 -3.2904317 -3.2899315 -3.2887539 -3.2885572 -3.2810979 -3.2808627 -3.2805582 -3.2803435 -2.0543309 -2.0543020 -2.0542842 -2.0541908 -2.0541698 -2.0541543 -2.0541442 -2.0541394 -2.0541130 -2.0540998 -2.0540848 -2.0540538 -2.0534902 -2.0534819 -2.0534678 -2.0534506 -2.0531315 -2.0530635 -2.0530355 -2.0530081 -1.5133696 -1.5100877 -0.4682952 -0.4538375 -0.4372387 -0.4326002 -0.4192762 -0.4146157 -0.2758532 -0.2531205 -0.2323309 -0.2293769 0.2058280 0.2275157 0.2377146 0.2540266 0.3051782 0.3115132 0.3255911 0.3279192 0.3361053 0.3442652 0.3673469 0.3766829 0.4208332 0.4350847 0.4573554 0.4708384 0.4737834 0.4908234 0.5007134 0.5131505 0.5240817 0.5254168 0.5277694 0.5281923 0.5694953 0.5895287 0.5913859 0.6093110 0.6279350 0.6349151 0.6357846 0.6622920 0.7169182 0.7624764 0.7843291 0.8160737 0.8243826 0.8338473 0.8569661 0.8789822 0.9182457 0.9274966 0.9385904 0.9419689 1.0060341 1.0096928 1.0365983 1.0642764 1.0711721 1.0768791 1.0926144 1.1019762 1.1185064 1.1191033 1.1214546 1.1334430 1.1385065 1.1460802 1.1546030 1.1672574 1.1928065 1.2062962 1.2119196 1.2218139 1.2348680 1.2399833 1.2578042 1.2731027 1.2774738 1.2940600 1.3566346 1.3660597 1.3751788 1.4081416 1.4174275 1.4392220 1.4493486 1.4566350 1.5500406 1.6220552 1.6271585 1.6289306 1.6668002 1.6846325 1.7125690 1.7609671 1.7705262 1.7921538 1.8011973 1.8020658 1.8331838 1.8386613 1.8794409 1.8897400 1.9071734 1.9139511 1.9408754 1.9447160 1.9875560 1.9904412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5865.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6284.559 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2884.716 Mflops Seclr4(Backtransform (CPU)) : 0.040 1718.932 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.14286 0.50000 32 MATRIX SIZE 1382 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2942241 -3.2937628 -3.2937016 -3.2931266 -3.2894644 -3.2889869 -3.2888368 -3.2884737 -3.2811973 -3.2807632 -3.2806512 -3.2802524 -2.0543276 -2.0543184 -2.0543099 -2.0541860 -2.0541728 -2.0541621 -2.0541316 -2.0541215 -2.0541184 -2.0540788 -2.0540339 -2.0540125 -2.0535214 -2.0534897 -2.0534804 -2.0534542 -2.0531126 -2.0530930 -2.0530564 -2.0529960 -1.5147895 -1.5087201 -0.4681021 -0.4458987 -0.4418931 -0.4392475 -0.4148211 -0.4089010 -0.2917855 -0.2431756 -0.2345796 -0.2271155 0.2016952 0.2100992 0.2230584 0.2742806 0.3067699 0.3175795 0.3245447 0.3275976 0.3384506 0.3420950 0.3760286 0.3873284 0.4111640 0.4342961 0.4495009 0.4588976 0.4808807 0.4834017 0.5029568 0.5134828 0.5256529 0.5314396 0.5384370 0.5386811 0.5518254 0.5621288 0.5863155 0.6108108 0.6229658 0.6288692 0.6397375 0.6877500 0.7084826 0.7968359 0.7975197 0.8119140 0.8267737 0.8305420 0.8734539 0.8949457 0.9171989 0.9370324 0.9427440 0.9549594 0.9755744 1.0057831 1.0435131 1.0518402 1.0794853 1.0865363 1.0932053 1.0957408 1.1061686 1.1074816 1.1141236 1.1198975 1.1335260 1.1369273 1.1433041 1.1550357 1.1601705 1.2023486 1.2212309 1.2233224 1.2350626 1.2391708 1.2560557 1.2775502 1.2841994 1.3019003 1.3393513 1.3783066 1.4081948 1.4144366 1.4385473 1.4838297 1.5200194 1.5242912 1.5607154 1.6027967 1.6126345 1.6499819 1.6580907 1.6754704 1.7084551 1.7143372 1.7219006 1.7624504 1.7886780 1.7953377 1.8148162 1.8369172 1.8614124 1.8629212 1.9010148 1.9090932 1.9192008 1.9473248 1.9611856 1.9881852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6085.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2931.834 Mflops Seclr4(Backtransform (CPU)) : 0.040 1720.864 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.14286 0.62500 33 MATRIX SIZE 1378 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2943551 -3.2942945 -3.2937663 -3.2936902 -3.2888945 -3.2888176 -3.2884187 -3.2883567 -3.2812637 -3.2807108 -3.2806974 -3.2801908 -2.0543436 -2.0543304 -2.0543201 -2.0541733 -2.0541503 -2.0541485 -2.0541256 -2.0541137 -2.0540921 -2.0540854 -2.0540004 -2.0539986 -2.0535419 -2.0535287 -2.0534704 -2.0534554 -2.0530966 -2.0530874 -2.0530542 -2.0529893 -1.5157479 -1.5078160 -0.4644516 -0.4504658 -0.4481437 -0.4264547 -0.4123288 -0.4078903 -0.3103677 -0.2418516 -0.2309290 -0.2203052 0.1928559 0.1996596 0.2039386 0.2954805 0.2999587 0.3203723 0.3240343 0.3282060 0.3420652 0.3566432 0.3788697 0.4020282 0.4040128 0.4309110 0.4472944 0.4530640 0.4683422 0.4851850 0.4992320 0.5164333 0.5244973 0.5412772 0.5417112 0.5466416 0.5467160 0.5482799 0.5848483 0.6042502 0.6176793 0.6222423 0.6445993 0.7032646 0.7074796 0.8038522 0.8131100 0.8165990 0.8296531 0.8519039 0.8969065 0.8979385 0.9118562 0.9282025 0.9460791 0.9494003 0.9608488 0.9822846 1.0417561 1.0609111 1.0643822 1.0879451 1.0908847 1.1008425 1.1042723 1.1124850 1.1142190 1.1300895 1.1303881 1.1316083 1.1367787 1.1466504 1.1559112 1.1901766 1.2021926 1.2069715 1.2240127 1.2278316 1.2802643 1.2810746 1.3286196 1.3418004 1.3497384 1.3649942 1.3992580 1.4293018 1.4595506 1.4779146 1.5361529 1.5827354 1.5843656 1.5986355 1.6050949 1.6156105 1.6607985 1.6655840 1.6739123 1.6767420 1.7176762 1.7507393 1.7773666 1.8007004 1.8235532 1.8392600 1.8542840 1.8630632 1.9062144 1.9193180 1.9407333 1.9494080 1.9742950 1.9840152 1.9960170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6125.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2878.458 Mflops Seclr4(Backtransform (CPU)) : 0.040 1716.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.14286 0.75000 34 MATRIX SIZE 1381 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945853 -3.2943198 -3.2939888 -3.2936650 -3.2889127 -3.2885922 -3.2884005 -3.2881369 -3.2812865 -3.2807330 -3.2806738 -3.2801690 -2.0543868 -2.0543316 -2.0543308 -2.0541563 -2.0541387 -2.0541331 -2.0541224 -2.0541185 -2.0540931 -2.0540876 -2.0540242 -2.0539993 -2.0535700 -2.0535506 -2.0534480 -2.0534282 -2.0530859 -2.0530851 -2.0530431 -2.0530013 -1.5160881 -1.5075005 -0.4596620 -0.4567817 -0.4476418 -0.4168858 -0.4117298 -0.4115203 -0.3219308 -0.2444181 -0.2262835 -0.2141430 0.1848464 0.1918002 0.1963065 0.2981483 0.3070104 0.3168909 0.3234614 0.3297050 0.3509782 0.3630758 0.3804994 0.4010511 0.4124288 0.4305344 0.4442816 0.4521093 0.4584001 0.4845568 0.5003612 0.5175523 0.5308676 0.5335372 0.5456975 0.5461387 0.5492347 0.5504102 0.5793785 0.6003391 0.6115995 0.6225528 0.6601886 0.7016073 0.7231736 0.7942938 0.7947277 0.8303819 0.8454504 0.8459692 0.8948242 0.8961340 0.9161026 0.9216850 0.9239295 0.9441160 0.9534433 0.9893967 1.0497070 1.0512291 1.0581643 1.0918750 1.1093058 1.1167930 1.1172545 1.1173712 1.1196301 1.1285201 1.1285615 1.1324745 1.1438056 1.1459160 1.1621432 1.1733375 1.1944959 1.1969916 1.2204109 1.2278389 1.2655591 1.3013861 1.3107389 1.3324938 1.3637938 1.3987820 1.4087866 1.4346425 1.4561010 1.4839447 1.5323742 1.5606477 1.5646023 1.5668111 1.5731054 1.6029227 1.6439878 1.6458838 1.6597484 1.6999011 1.7584226 1.7634715 1.7848296 1.8184905 1.8216566 1.8508600 1.8643495 1.8997835 1.9154091 1.9224839 1.9710777 1.9774199 1.9832280 1.9958727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6216.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2853.519 Mflops Seclr4(Backtransform (CPU)) : 0.040 1682.814 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.28571 0.00000 35 MATRIX SIZE 1377 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2936124 -3.2933892 -3.2932196 -3.2929412 -3.2896658 -3.2893879 -3.2892828 -3.2890594 -3.2811115 -3.2807322 -3.2806842 -3.2803316 -2.0543406 -2.0543128 -2.0542670 -2.0542123 -2.0541629 -2.0541602 -2.0541172 -2.0541151 -2.0541123 -2.0541081 -2.0540560 -2.0540245 -2.0535210 -2.0534842 -2.0534815 -2.0534804 -2.0530949 -2.0530588 -2.0530429 -2.0529790 -1.5138230 -1.5096152 -0.4756717 -0.4592042 -0.4335301 -0.4289095 -0.4166333 -0.4052668 -0.2880314 -0.2438048 -0.2391420 -0.2265910 0.1993734 0.2225468 0.2247254 0.2749880 0.3013599 0.3158397 0.3225089 0.3317077 0.3340527 0.3430495 0.3717672 0.3760070 0.4225748 0.4416190 0.4534872 0.4666077 0.4890158 0.4950722 0.4955492 0.5131062 0.5178683 0.5246412 0.5247956 0.5253200 0.5593633 0.5604024 0.5821729 0.6205022 0.6322849 0.6351853 0.6608233 0.6878327 0.7284592 0.7410899 0.8192164 0.8341749 0.8425702 0.8497756 0.8852535 0.9021725 0.9040966 0.9184827 0.9391865 0.9771615 0.9955857 0.9987290 1.0152993 1.0296816 1.0488481 1.0518732 1.0648562 1.0723294 1.0782827 1.0811521 1.0946906 1.1269087 1.1337628 1.1339974 1.1443674 1.1573498 1.1665126 1.2095418 1.2218508 1.2229267 1.2386857 1.2462442 1.2497913 1.2619382 1.2870977 1.2879919 1.2987506 1.3633825 1.3797098 1.4558671 1.5061748 1.5141188 1.5490251 1.5661611 1.5824565 1.6250124 1.6459660 1.6535016 1.6598174 1.6608745 1.6703766 1.6824335 1.6982423 1.7554300 1.7701808 1.8097570 1.8140608 1.8291195 1.8658653 1.8942060 1.9034721 1.9492110 1.9571821 1.9872868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5776.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6045.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2864.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.37500 0.28571 0.12500 36 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2932869 -3.2930474 -3.2926406 -3.2922559 -3.2903561 -3.2900083 -3.2895736 -3.2893694 -3.2810136 -3.2807817 -3.2806415 -3.2804236 -2.0543255 -2.0543172 -2.0542618 -2.0542334 -2.0541561 -2.0541388 -2.0541341 -2.0541154 -2.0541098 -2.0540977 -2.0540828 -2.0540743 -2.0534899 -2.0534884 -2.0534614 -2.0534464 -2.0530804 -2.0530696 -2.0530256 -2.0529993 -1.5128219 -1.5105417 -0.4794472 -0.4713696 -0.4282982 -0.4199107 -0.4181001 -0.4050734 -0.2711824 -0.2562216 -0.2351568 -0.2313429 0.2052430 0.2242320 0.2337311 0.2678550 0.2906755 0.3248779 0.3250535 0.3333725 0.3369401 0.3404119 0.3618820 0.3692428 0.4339055 0.4507084 0.4534782 0.4760158 0.4878259 0.4970659 0.5030883 0.5083495 0.5124453 0.5130332 0.5144225 0.5173170 0.5561163 0.5637199 0.5990854 0.6290330 0.6351488 0.6465534 0.6493250 0.6774744 0.7061393 0.7437580 0.8197115 0.8227975 0.8377330 0.8538606 0.8954805 0.8987714 0.9054405 0.9244630 0.9433656 0.9762686 0.9855616 1.0031923 1.0149179 1.0330895 1.0357703 1.0430051 1.0651071 1.0796510 1.0800023 1.0921012 1.1032568 1.1086262 1.1286998 1.1395994 1.1467774 1.1569439 1.1734187 1.1866852 1.2283948 1.2285637 1.2386686 1.2436984 1.2506590 1.2685186 1.2820755 1.2968486 1.3049095 1.3570258 1.4178411 1.4535758 1.4753866 1.5189896 1.5221822 1.5437647 1.5632221 1.5874644 1.6298613 1.6360997 1.6586172 1.6745975 1.6825718 1.7122242 1.7122817 1.7437369 1.7772302 1.8106415 1.8257809 1.8510575 1.8735716 1.8903127 1.9217536 1.9380257 1.9410005 1.9633341 1.9725015 1.9921933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5764.315 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6326.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2906.377 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.28571 0.25000 37 MATRIX SIZE 1374 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2931673 -3.2931660 -3.2914986 -3.2914943 -3.2911328 -3.2911285 -3.2894721 -3.2894716 -3.2808986 -3.2808968 -3.2805330 -3.2805313 -2.0543021 -2.0542908 -2.0542656 -2.0542383 -2.0541522 -2.0541348 -2.0541224 -2.0541144 -2.0541102 -2.0541097 -2.0540872 -2.0540786 -2.0534869 -2.0534808 -2.0534572 -2.0534559 -2.0531016 -2.0530772 -2.0530118 -2.0530044 -1.5116675 -1.5116631 -0.4784158 -0.4776354 -0.4254420 -0.4231761 -0.4098330 -0.4097737 -0.2651545 -0.2578027 -0.2388923 -0.2279484 0.2107157 0.2122741 0.2368518 0.2488438 0.3065329 0.3280736 0.3316868 0.3327494 0.3404584 0.3470840 0.3517897 0.3684449 0.4435722 0.4437851 0.4658167 0.4740196 0.4892499 0.4896140 0.5050390 0.5075632 0.5082254 0.5105956 0.5122074 0.5128215 0.5667206 0.5842987 0.6088750 0.6181476 0.6371567 0.6392723 0.6593015 0.6598398 0.6974227 0.7377191 0.8137717 0.8148041 0.8456334 0.8572133 0.8574260 0.8854919 0.8893920 0.8936592 0.9427919 0.9590040 0.9799242 1.0054158 1.0238845 1.0333905 1.0400271 1.0762764 1.0944049 1.1020309 1.1055147 1.1151293 1.1186462 1.1246931 1.1424587 1.1458823 1.1549314 1.1620745 1.1788974 1.1834571 1.2094087 1.2300620 1.2394170 1.2444466 1.2582382 1.2755055 1.3036103 1.3053599 1.3421079 1.3620765 1.3994161 1.4199031 1.4338969 1.4427773 1.4711308 1.4807194 1.5268432 1.5655297 1.5959264 1.6337483 1.6600885 1.7013537 1.7109950 1.7243869 1.7666401 1.7715192 1.8036157 1.8142383 1.8215190 1.8728363 1.8775636 1.8901054 1.9255063 1.9366085 1.9526898 1.9705961 1.9731850 1.9994384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5776.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6045.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2864.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 1689.746 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.62500 0.28571 0.37500 38 MATRIX SIZE 1375 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2932868 -3.2930467 -3.2926402 -3.2922563 -3.2903556 -3.2900082 -3.2895730 -3.2893689 -3.2810149 -3.2807821 -3.2806412 -3.2804233 -2.0543210 -2.0542870 -2.0542766 -2.0542219 -2.0541640 -2.0541521 -2.0541398 -2.0541130 -2.0541000 -2.0540932 -2.0540738 -2.0540630 -2.0534818 -2.0534800 -2.0534546 -2.0534456 -2.0531070 -2.0530722 -2.0530372 -2.0529924 -1.5128152 -1.5105433 -0.4797257 -0.4702369 -0.4320157 -0.4191831 -0.4181228 -0.4050452 -0.2714493 -0.2518735 -0.2366253 -0.2295644 0.2066778 0.2270934 0.2279323 0.2375165 0.3186500 0.3243920 0.3273361 0.3336021 0.3400897 0.3452249 0.3622558 0.3669326 0.4324581 0.4479298 0.4593017 0.4759314 0.4771830 0.4985793 0.5040764 0.5070544 0.5121483 0.5148893 0.5153078 0.5194883 0.5724639 0.5900229 0.5956953 0.6143703 0.6319523 0.6374063 0.6439570 0.6781010 0.7128700 0.7365157 0.7918104 0.8279710 0.8282399 0.8446678 0.8535540 0.8692090 0.8724563 0.9138500 0.9206256 0.9781227 0.9922873 1.0005362 1.0457048 1.0635793 1.0662418 1.0803439 1.0939973 1.1066487 1.1141378 1.1184100 1.1229398 1.1368964 1.1381856 1.1458321 1.1497260 1.1608716 1.1611332 1.1920294 1.2143862 1.2275332 1.2445893 1.2452551 1.2599302 1.2669586 1.2964684 1.3277948 1.3320480 1.3404262 1.3876537 1.4076644 1.4339965 1.4386071 1.4905001 1.5011990 1.5070191 1.5812042 1.5941261 1.6169540 1.6448510 1.6673261 1.7038214 1.7195813 1.7476089 1.7652923 1.7955803 1.8242518 1.8440166 1.8620305 1.8722280 1.9333473 1.9543491 1.9638707 1.9675948 1.9746018 1.9863972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6162.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2852.101 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.834 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.28571 0.50000 39 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2936124 -3.2933891 -3.2932182 -3.2929396 -3.2896652 -3.2893875 -3.2892824 -3.2890598 -3.2811130 -3.2807332 -3.2806842 -3.2803310 -2.0543352 -2.0542978 -2.0542892 -2.0541930 -2.0541661 -2.0541578 -2.0541385 -2.0541367 -2.0540954 -2.0540772 -2.0540456 -2.0540116 -2.0534975 -2.0534613 -2.0534466 -2.0534445 -2.0531069 -2.0530483 -2.0530452 -2.0529845 -1.5138162 -1.5096148 -0.4756092 -0.4582627 -0.4374540 -0.4289013 -0.4167804 -0.4052554 -0.2810419 -0.2461739 -0.2367230 -0.2291952 0.2107479 0.2130981 0.2320680 0.2521959 0.3155912 0.3183165 0.3202117 0.3314361 0.3358087 0.3460156 0.3698570 0.3748091 0.4214734 0.4424201 0.4520260 0.4668969 0.4815934 0.4920453 0.5068834 0.5116617 0.5172723 0.5227210 0.5265271 0.5280317 0.5625173 0.5758476 0.5783939 0.6186186 0.6310875 0.6353198 0.6497202 0.6823141 0.7188712 0.7577634 0.7809124 0.8130392 0.8300869 0.8412066 0.8712132 0.8868262 0.8886290 0.9014970 0.9457475 0.9903586 1.0078712 1.0226025 1.0285050 1.0540071 1.0707294 1.0885150 1.0901959 1.0920869 1.0942992 1.1015002 1.1076323 1.1190432 1.1282736 1.1436481 1.1446958 1.1566799 1.1972981 1.2058548 1.2131351 1.2236791 1.2351821 1.2429875 1.2473308 1.2697163 1.2712867 1.2923274 1.3191177 1.3734379 1.3742635 1.4232515 1.4863306 1.4926306 1.5002829 1.5256230 1.5366481 1.5936938 1.6143737 1.6359055 1.6441846 1.6572810 1.6849970 1.6963896 1.7371166 1.7696820 1.7715335 1.8095103 1.8469944 1.8485354 1.8540957 1.9070129 1.9307484 1.9588819 1.9609820 1.9742739 1.9879524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5802.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6072.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2853.519 Mflops Seclr4(Backtransform (CPU)) : 0.030 2275.355 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.28571 0.62500 40 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2942646 -3.2938561 -3.2934588 -3.2928747 -3.2897202 -3.2892251 -3.2887463 -3.2884277 -3.2811783 -3.2807955 -3.2806188 -3.2802684 -2.0543315 -2.0543110 -2.0542988 -2.0541755 -2.0541644 -2.0541343 -2.0541327 -2.0541153 -2.0541118 -2.0540955 -2.0540563 -2.0540301 -2.0535085 -2.0534790 -2.0534733 -2.0534476 -2.0530897 -2.0530612 -2.0530318 -2.0529918 -1.5144980 -1.5090076 -0.4672322 -0.4447704 -0.4410545 -0.4391205 -0.4156672 -0.4114161 -0.2935490 -0.2461980 -0.2329466 -0.2239033 0.1998807 0.2119964 0.2205539 0.2773359 0.3080013 0.3190948 0.3200354 0.3268952 0.3352892 0.3444985 0.3768626 0.3866097 0.4129781 0.4338376 0.4521860 0.4607669 0.4802166 0.4856200 0.5026030 0.5133214 0.5271359 0.5274088 0.5350297 0.5362583 0.5587776 0.5717444 0.5824041 0.6098005 0.6211210 0.6319978 0.6517935 0.6757008 0.7210335 0.7886335 0.8062736 0.8127131 0.8222316 0.8307229 0.8740973 0.8936810 0.9195786 0.9198642 0.9365454 0.9509919 0.9809916 0.9914370 1.0424124 1.0456748 1.0770703 1.0841014 1.0934119 1.0979542 1.0982930 1.1138747 1.1158292 1.1193443 1.1357350 1.1370741 1.1419622 1.1650146 1.1707951 1.2042294 1.2229462 1.2270000 1.2412205 1.2487898 1.2602152 1.2604351 1.2779628 1.2992933 1.3211142 1.3771258 1.3902512 1.4135544 1.4313317 1.4699549 1.4897015 1.5232467 1.5739219 1.5922064 1.6336594 1.6531596 1.6619053 1.7117433 1.7213748 1.7298122 1.7475352 1.7709337 1.7873456 1.8028070 1.8095835 1.8333171 1.8614310 1.8766622 1.9114316 1.9266473 1.9378681 1.9392101 1.9937667 1.9942093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1370 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1370 128 allocate hpanel 1.3 MB dimensions 1370 128 allocate spanelus 1.3 MB dimensions 1370 128 allocate slen 1.3 MB dimensions 1370 128 allocate x2 1.3 MB dimensions 1370 128 allocate legendre 17.4 MB dimensions 1370 13 128 allocate al,bl (row) 0.5 MB dimensions 1370 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1370 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1370 4 allocate phsc 0.0 MB dimensions 1370 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6122.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6271.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2905.484 Mflops Seclr4(Backtransform (CPU)) : 0.030 2267.921 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.28571 0.75000 41 MATRIX SIZE 1370 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2944932 -3.2940799 -3.2934826 -3.2928500 -3.2897408 -3.2892041 -3.2885208 -3.2882072 -3.2812007 -3.2808170 -3.2805957 -3.2802466 -2.0543184 -2.0542948 -2.0542848 -2.0541678 -2.0541429 -2.0541253 -2.0541160 -2.0541147 -2.0541112 -2.0540738 -2.0540529 -2.0540285 -2.0535200 -2.0534820 -2.0534792 -2.0534671 -2.0530794 -2.0530465 -2.0530284 -2.0529914 -1.5147413 -1.5087972 -0.4592340 -0.4503264 -0.4411938 -0.4319687 -0.4191977 -0.4152323 -0.3013723 -0.2486234 -0.2288130 -0.2191403 0.1943141 0.2049311 0.2114602 0.2892532 0.3075677 0.3206879 0.3230803 0.3231223 0.3356337 0.3480980 0.3820151 0.3936472 0.4094033 0.4299996 0.4565643 0.4568175 0.4707883 0.4880127 0.5027463 0.5143468 0.5252785 0.5311105 0.5373896 0.5395901 0.5640824 0.5776082 0.5884647 0.6055698 0.6117999 0.6318871 0.6385552 0.6865570 0.7328255 0.7881731 0.8002231 0.8243181 0.8386271 0.8438392 0.8602022 0.8863961 0.8929666 0.9051040 0.9299873 0.9359799 0.9565983 1.0015016 1.0393171 1.0681488 1.0721461 1.0852622 1.0939499 1.1081679 1.1083653 1.1222053 1.1245624 1.1331183 1.1337568 1.1443459 1.1454233 1.1517851 1.1886461 1.1965964 1.2017171 1.2283154 1.2434291 1.2553427 1.2594194 1.2988316 1.2999669 1.3057042 1.3231097 1.3420073 1.3723581 1.4055704 1.4358070 1.4398230 1.4612648 1.5017912 1.5727203 1.5880673 1.6344504 1.6737252 1.6953909 1.6995062 1.7237886 1.7468019 1.7570901 1.7683791 1.7921435 1.8239832 1.8303544 1.8621044 1.8717878 1.8856410 1.9118782 1.9177081 1.9487222 1.9699793 1.9714805 1.9731429 1.9965453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1374 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1374 128 allocate hpanel 1.3 MB dimensions 1374 128 allocate spanelus 1.3 MB dimensions 1374 128 allocate slen 1.3 MB dimensions 1374 128 allocate x2 1.3 MB dimensions 1374 128 allocate legendre 17.4 MB dimensions 1374 13 128 allocate al,bl (row) 0.5 MB dimensions 1374 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1374 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1374 4 allocate phsc 0.0 MB dimensions 1374 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) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6176.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6176.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2834.909 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.25000 0.42857 0.00000 42 MATRIX SIZE 1374 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2934861 -3.2933442 -3.2921871 -3.2917616 -3.2908571 -3.2904553 -3.2892838 -3.2891661 -3.2809899 -3.2808546 -3.2805710 -3.2804452 -2.0543129 -2.0542756 -2.0542718 -2.0542488 -2.0541443 -2.0541297 -2.0541219 -2.0541174 -2.0541071 -2.0541012 -2.0540959 -2.0540808 -2.0534935 -2.0534820 -2.0534679 -2.0534655 -2.0530741 -2.0530667 -2.0530263 -2.0530031 -1.5124386 -1.5109365 -0.4773485 -0.4717274 -0.4265887 -0.4204026 -0.4174445 -0.4088986 -0.2673948 -0.2496090 -0.2422959 -0.2360125 0.2019238 0.2188153 0.2448334 0.2736250 0.2824958 0.3049327 0.3305735 0.3340041 0.3355730 0.3414178 0.3731649 0.3752770 0.4347186 0.4426585 0.4672613 0.4788341 0.4841188 0.4922640 0.4993317 0.5085674 0.5124991 0.5141542 0.5157456 0.5157646 0.5588343 0.5653891 0.6149063 0.6259661 0.6301111 0.6372495 0.6526672 0.6762673 0.7407447 0.7464431 0.8156649 0.8225498 0.8491127 0.8518538 0.8852452 0.8971914 0.8982373 0.9065375 0.9406609 0.9431995 0.9831293 0.9945428 0.9961404 1.0130387 1.0194767 1.0399206 1.0526264 1.0908151 1.1025449 1.1058166 1.1165674 1.1249880 1.1312098 1.1396917 1.1472307 1.1559125 1.1689873 1.1827610 1.2321209 1.2378565 1.2398051 1.2495972 1.2605851 1.2909115 1.2969591 1.3156746 1.3231460 1.3671376 1.3801192 1.4212659 1.4548479 1.4566097 1.4762911 1.4934673 1.6123639 1.6380337 1.6380832 1.6709644 1.6717102 1.6882259 1.7078088 1.7425648 1.7514988 1.7521078 1.8041636 1.8152924 1.8203233 1.8495408 1.8708967 1.9051221 1.9181101 1.9207724 1.9582719 1.9645972 1.9681410 1.9930107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5831.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2758.846 Mflops Seclr4(Backtransform (CPU)) : 0.040 1663.318 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.37500 0.42857 0.12500 43 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2925189 -3.2923851 -3.2920899 -3.2918548 -3.2907691 -3.2905465 -3.2902386 -3.2901181 -3.2808936 -3.2807610 -3.2806671 -3.2805390 -2.0542876 -2.0542838 -2.0542771 -2.0542586 -2.0541460 -2.0541422 -2.0541324 -2.0541207 -2.0541088 -2.0541018 -2.0540909 -2.0540903 -2.0534671 -2.0534642 -2.0534517 -2.0534409 -2.0530892 -2.0530682 -2.0530141 -2.0530021 -1.5120491 -1.5112352 -0.4847296 -0.4819664 -0.4236019 -0.4204839 -0.4077106 -0.4029169 -0.2555778 -0.2545757 -0.2445537 -0.2384494 0.1993028 0.2099931 0.2454052 0.2607160 0.3007924 0.3184558 0.3352420 0.3359006 0.3411633 0.3421968 0.3628337 0.3641356 0.4491928 0.4583270 0.4672906 0.4828194 0.4854503 0.4928359 0.4970474 0.5006746 0.5010344 0.5038732 0.5064341 0.5117445 0.5558930 0.5648596 0.6223521 0.6285942 0.6421849 0.6542027 0.6598216 0.6717300 0.7135888 0.7298411 0.8027200 0.8092040 0.8463841 0.8723848 0.8736148 0.8790144 0.9158082 0.9420877 0.9464188 0.9528710 0.9715279 0.9925013 1.0201480 1.0253277 1.0317803 1.0487052 1.0584486 1.0651474 1.0816840 1.0821583 1.1127709 1.1184663 1.1314993 1.1475438 1.1495830 1.1523823 1.1547523 1.1672904 1.2259256 1.2283596 1.2451887 1.2503392 1.2606368 1.2749682 1.2819101 1.2987810 1.3661724 1.3694346 1.3863361 1.4243534 1.4808619 1.5196833 1.5221346 1.5414484 1.5775580 1.6116739 1.6180966 1.6278292 1.6379792 1.6705286 1.6725317 1.7021439 1.7080156 1.7640994 1.7759552 1.7763216 1.8042826 1.8128588 1.8914621 1.8975873 1.9194156 1.9479113 1.9533138 1.9948059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5726.640 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6135.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2887.381 Mflops Seclr4(Backtransform (CPU)) : 0.040 1668.181 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.42857 0.25000 44 MATRIX SIZE 1371 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2919776 -3.2919771 -3.2913845 -3.2913801 -3.2912473 -3.2912428 -3.2906522 -3.2906517 -3.2807811 -3.2807790 -3.2806506 -3.2806488 -2.0542919 -2.0542893 -2.0542706 -2.0542533 -2.0541629 -2.0541483 -2.0541232 -2.0541123 -2.0541122 -2.0541013 -2.0540986 -2.0540941 -2.0534689 -2.0534645 -2.0534591 -2.0534542 -2.0530878 -2.0530810 -2.0530079 -2.0530045 -1.5116231 -1.5116216 -0.4863950 -0.4861170 -0.4223084 -0.4215202 -0.4026632 -0.4026601 -0.2628618 -0.2575147 -0.2380079 -0.2309514 0.1979369 0.2002681 0.2412587 0.2467069 0.3221579 0.3326066 0.3398889 0.3411688 0.3426458 0.3447987 0.3524158 0.3574791 0.4613087 0.4626588 0.4754082 0.4767726 0.4843166 0.4871508 0.4915950 0.4953086 0.4978200 0.4984885 0.5068211 0.5087758 0.5701672 0.5840280 0.6167788 0.6199989 0.6393851 0.6533335 0.6707791 0.6825434 0.7011031 0.7150476 0.7856358 0.7912946 0.8336113 0.8457915 0.8729517 0.8849277 0.9138804 0.9217597 0.9499222 0.9519483 0.9676100 0.9737964 1.0314877 1.0408691 1.0575616 1.0614531 1.0723578 1.0780635 1.1051726 1.1193692 1.1237457 1.1288165 1.1290728 1.1415693 1.1529274 1.1531902 1.1684874 1.1924525 1.2196401 1.2226596 1.2497347 1.2561091 1.2646863 1.2721361 1.2881614 1.2934022 1.3389465 1.3574264 1.3725760 1.3925044 1.5050376 1.5060936 1.5173758 1.5447335 1.5468640 1.5621007 1.5820223 1.6235925 1.6254360 1.6381954 1.6663779 1.6812013 1.6907616 1.7464933 1.7707150 1.7984158 1.8341935 1.8718191 1.8908553 1.8942736 1.9376479 1.9575518 1.9788356 1.9852018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1366 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1366 128 allocate hpanel 1.3 MB dimensions 1366 128 allocate spanelus 1.3 MB dimensions 1366 128 allocate slen 1.3 MB dimensions 1366 128 allocate x2 1.3 MB dimensions 1366 128 allocate legendre 17.3 MB dimensions 1366 13 128 allocate al,bl (row) 0.5 MB dimensions 1366 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1366 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1366 4 allocate phsc 0.0 MB dimensions 1366 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6068.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6068.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 2929.765 Mflops Seclr4(Backtransform (CPU)) : 0.040 1656.036 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.62500 0.42857 0.37500 45 MATRIX SIZE 1366 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2925175 -3.2923843 -3.2920904 -3.2918547 -3.2907677 -3.2905460 -3.2902389 -3.2901187 -3.2808940 -3.2807611 -3.2806664 -3.2805378 -2.0542984 -2.0542923 -2.0542612 -2.0542299 -2.0541484 -2.0541433 -2.0541250 -2.0541104 -2.0540970 -2.0540888 -2.0540858 -2.0540836 -2.0534635 -2.0534604 -2.0534594 -2.0534384 -2.0530828 -2.0530771 -2.0530002 -2.0530002 -1.5120452 -1.5112341 -0.4845584 -0.4812824 -0.4256507 -0.4209541 -0.4077005 -0.4029099 -0.2661160 -0.2589989 -0.2330625 -0.2300597 0.2028116 0.2079583 0.2349686 0.2386203 0.3318112 0.3319992 0.3344068 0.3381335 0.3420843 0.3442051 0.3554824 0.3558555 0.4476240 0.4587680 0.4652775 0.4773371 0.4855015 0.4959084 0.4995092 0.5023322 0.5026804 0.5028051 0.5035608 0.5105516 0.5852161 0.5957733 0.6024783 0.6127811 0.6289154 0.6413641 0.6542182 0.6856585 0.7093344 0.7162191 0.7834492 0.8265381 0.8356217 0.8383380 0.8573273 0.8674300 0.8891877 0.9263005 0.9290398 0.9555449 0.9727513 0.9792521 1.0357387 1.0511691 1.0680497 1.0817404 1.0965245 1.1006096 1.1152089 1.1191068 1.1277030 1.1297491 1.1426123 1.1487756 1.1520027 1.1550055 1.1830788 1.1946809 1.2068210 1.2114185 1.2513674 1.2515474 1.2595062 1.2641686 1.2968234 1.3111759 1.3444351 1.3578897 1.3603989 1.3982229 1.4354175 1.4864053 1.5040805 1.5098835 1.5199310 1.5642891 1.5663372 1.6067178 1.6236131 1.6587003 1.6870158 1.7180647 1.7265643 1.7628428 1.7796298 1.8379384 1.8539342 1.8804762 1.8931413 1.9005263 1.9364740 1.9475836 1.9545445 1.9814985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5966.806 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2804.073 Mflops Seclr4(Backtransform (CPU)) : 0.040 1686.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.42857 0.50000 46 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2934845 -3.2933439 -3.2921871 -3.2917609 -3.2908573 -3.2904547 -3.2892831 -3.2891649 -3.2809909 -3.2808538 -3.2805701 -3.2804442 -2.0543183 -2.0542841 -2.0542438 -2.0542357 -2.0541476 -2.0541395 -2.0541292 -2.0541047 -2.0540926 -2.0540915 -2.0540804 -2.0540520 -2.0534772 -2.0534738 -2.0534582 -2.0534518 -2.0530939 -2.0530548 -2.0530264 -2.0529928 -1.5124339 -1.5109341 -0.4769480 -0.4709537 -0.4291154 -0.4215375 -0.4173729 -0.4088362 -0.2688839 -0.2574335 -0.2330071 -0.2309937 0.2143348 0.2274394 0.2295355 0.2398079 0.3146381 0.3164100 0.3283393 0.3307303 0.3413618 0.3452672 0.3629437 0.3640557 0.4341260 0.4437021 0.4614454 0.4749771 0.4817870 0.4985444 0.5023702 0.5084702 0.5115921 0.5154724 0.5157660 0.5173583 0.5786441 0.5811858 0.5940991 0.6106418 0.6335166 0.6452630 0.6466835 0.6602567 0.7278865 0.7301073 0.8053986 0.8231789 0.8386535 0.8447153 0.8539404 0.8868915 0.8869739 0.9033452 0.9492706 0.9554646 0.9916691 0.9941535 1.0289066 1.0454484 1.0707074 1.0750333 1.0815054 1.1082008 1.1101459 1.1142015 1.1181085 1.1347378 1.1379404 1.1433758 1.1556106 1.1588353 1.1686377 1.1862069 1.2229478 1.2250964 1.2380056 1.2415960 1.2636858 1.2665147 1.3007868 1.3142135 1.3376426 1.3469798 1.3967427 1.4174951 1.4317023 1.4391315 1.4442898 1.4704972 1.5485584 1.5791658 1.6171648 1.6320898 1.6654971 1.7032489 1.7308572 1.7326785 1.7547290 1.7765984 1.7821125 1.8466332 1.8506374 1.8753747 1.8760688 1.8920633 1.9210301 1.9353458 1.9503971 1.9590140 1.9591019 1.9719281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5802.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5934.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2807.494 Mflops Seclr4(Backtransform (CPU)) : 0.040 1706.516 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.87500 0.42857 0.62500 47 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941337 -3.2939873 -3.2922522 -3.2916966 -3.2909173 -3.2903944 -3.2886433 -3.2885306 -3.2810549 -3.2809184 -3.2805067 -3.2803806 -2.0542984 -2.0542903 -2.0542748 -2.0542087 -2.0541509 -2.0541448 -2.0541335 -2.0541199 -2.0541086 -2.0541070 -2.0540891 -2.0540654 -2.0534870 -2.0534787 -2.0534739 -2.0534378 -2.0530889 -2.0530718 -2.0530141 -2.0530089 -1.5127093 -1.5107494 -0.4651041 -0.4570035 -0.4311850 -0.4305159 -0.4221172 -0.4198931 -0.2749694 -0.2587817 -0.2306544 -0.2277566 0.2105694 0.2260523 0.2383403 0.2626695 0.2933516 0.2996673 0.3283133 0.3284502 0.3383452 0.3428385 0.3740697 0.3741098 0.4239211 0.4325141 0.4617475 0.4766681 0.4772013 0.4950987 0.4960187 0.5123576 0.5154107 0.5241951 0.5257066 0.5259803 0.5752259 0.5819574 0.6013330 0.6103901 0.6302927 0.6365972 0.6401637 0.6546354 0.7437535 0.7556764 0.7963614 0.8143753 0.8310976 0.8450292 0.8485849 0.8882413 0.8982117 0.9316396 0.9351528 0.9502804 0.9738866 0.9988188 1.0250828 1.0526395 1.0578938 1.0766066 1.0908063 1.0933774 1.1095403 1.1137204 1.1177659 1.1384072 1.1404088 1.1460004 1.1576897 1.1653538 1.2009584 1.2021628 1.2235204 1.2336555 1.2369529 1.2411505 1.2547558 1.2774320 1.2877729 1.2952704 1.3391256 1.3590989 1.3819886 1.3903360 1.3973342 1.4195497 1.4332743 1.4483051 1.5984001 1.6233388 1.6510996 1.6615145 1.7060070 1.7264058 1.7441728 1.7621333 1.7752953 1.7850463 1.8014961 1.8299710 1.8348791 1.8478296 1.8515802 1.8921307 1.9016759 1.9089908 1.9284299 1.9372721 1.9852217 1.9900198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5776.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5908.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2888.455 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.42857 0.75000 48 MATRIX SIZE 1375 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2943605 -3.2942135 -3.2922752 -3.2916759 -3.2909386 -3.2903729 -3.2884202 -3.2883083 -3.2810767 -3.2809403 -3.2804835 -3.2803597 -2.0542797 -2.0542780 -2.0542623 -2.0542121 -2.0541528 -2.0541473 -2.0541322 -2.0541296 -2.0541289 -2.0541188 -2.0540940 -2.0540809 -2.0534970 -2.0534789 -2.0534669 -2.0534618 -2.0530729 -2.0530605 -2.0530217 -2.0530178 -1.5128101 -1.5106883 -0.4554686 -0.4466496 -0.4407138 -0.4311102 -0.4296179 -0.4220501 -0.2793657 -0.2608527 -0.2281035 -0.2245979 0.2044445 0.2200135 0.2367933 0.2775506 0.2805247 0.2980813 0.3292946 0.3314380 0.3383807 0.3434968 0.3807619 0.3809370 0.4195458 0.4275769 0.4665846 0.4754315 0.4814888 0.4879113 0.4944395 0.5062042 0.5182021 0.5276808 0.5282892 0.5283207 0.5808874 0.5907751 0.6094016 0.6114047 0.6256701 0.6286285 0.6315511 0.6665596 0.7600218 0.7770328 0.7839336 0.8055478 0.8216556 0.8440395 0.8701604 0.8739919 0.8796564 0.8905505 0.8989512 0.9320500 0.9971398 1.0327393 1.0421734 1.0458732 1.0644739 1.0662972 1.0899089 1.1010117 1.1029530 1.1309039 1.1352019 1.1396739 1.1462679 1.1470674 1.1666127 1.1746426 1.1837451 1.2104258 1.2214014 1.2267318 1.2417695 1.2427105 1.2736271 1.2931752 1.2980933 1.3051317 1.3242648 1.3325960 1.3333580 1.3983050 1.4003271 1.4039500 1.4121673 1.4424744 1.6218251 1.6332305 1.6643334 1.6939619 1.7126220 1.7211115 1.7361618 1.7569761 1.7570339 1.7956590 1.8023439 1.8053129 1.8411527 1.8530286 1.8679272 1.9064445 1.9276337 1.9327747 1.9505362 1.9572405 1.9832988 1.9833627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6311.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6311.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2970.298 Mflops Seclr4(Backtransform (CPU)) : 0.040 1699.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.00000 0.00000 49 MATRIX SIZE 1384 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2942900 -3.2942888 -3.2916081 -3.2916037 -3.2910251 -3.2910208 -3.2883651 -3.2883642 -3.2810083 -3.2810067 -3.2804249 -3.2804214 -2.0543312 -2.0542611 -2.0542529 -2.0542400 -2.0541659 -2.0541522 -2.0541415 -2.0541349 -2.0541194 -2.0541028 -2.0540981 -2.0540527 -2.0535109 -2.0534833 -2.0534773 -2.0534701 -2.0531469 -2.0530339 -2.0530177 -2.0530068 -1.5117478 -1.5117377 -0.4519977 -0.4495873 -0.4354071 -0.4351951 -0.4310506 -0.4257179 -0.2702014 -0.2649506 -0.2283459 -0.2264354 0.2085142 0.2475394 0.2537170 0.2766218 0.2781512 0.2902568 0.3172364 0.3318567 0.3352912 0.3437898 0.3461012 0.3838051 0.4234022 0.4277168 0.4513527 0.4807353 0.4853453 0.4862662 0.4910189 0.5223475 0.5225681 0.5231208 0.5275501 0.5282225 0.5789131 0.5818197 0.5892044 0.6089541 0.6163635 0.6223408 0.6663021 0.6680283 0.7166165 0.7435005 0.7799587 0.7929536 0.8211596 0.8677742 0.8771217 0.8889726 0.8935349 0.9538004 0.9835077 0.9950680 0.9967777 1.0106495 1.0163923 1.0521046 1.0543587 1.0689469 1.0818002 1.0871818 1.0980340 1.1089964 1.1280829 1.1286924 1.1321870 1.1341440 1.1522203 1.1722796 1.1782698 1.2048397 1.2153720 1.2185281 1.2414206 1.2531837 1.2618383 1.2699152 1.2703575 1.2953521 1.2973696 1.3391226 1.3608851 1.3910344 1.4139450 1.4610774 1.4787426 1.5794628 1.5989201 1.6013446 1.6351036 1.6651145 1.6747417 1.6950496 1.7094559 1.7161427 1.7399803 1.7656311 1.7660503 1.8011928 1.8023725 1.8336249 1.8792177 1.8835114 1.8935684 1.8962963 1.9335974 1.9670004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5814.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6382.103 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2907.402 Mflops Seclr4(Backtransform (CPU)) : 0.040 1708.996 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.62500 0.00000 0.12500 50 MATRIX SIZE 1378 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2944148 -3.2941635 -3.2927565 -3.2921417 -3.2904582 -3.2899047 -3.2884613 -3.2882684 -3.2811256 -3.2808910 -3.2805286 -3.2803174 -2.0543312 -2.0542920 -2.0542621 -2.0541767 -2.0541688 -2.0541535 -2.0541529 -2.0541311 -2.0541192 -2.0540936 -2.0540812 -2.0540511 -2.0534938 -2.0534696 -2.0534509 -2.0534321 -2.0531662 -2.0530482 -2.0530379 -2.0529940 -1.5135679 -1.5099312 -0.4575798 -0.4445637 -0.4421262 -0.4388582 -0.4256069 -0.4188594 -0.2719358 -0.2554961 -0.2334186 -0.2286229 0.1958060 0.2212992 0.2522061 0.2629884 0.3051183 0.3099446 0.3214632 0.3298150 0.3311509 0.3485725 0.3619429 0.3865829 0.4167966 0.4285117 0.4658372 0.4673436 0.4675197 0.4773236 0.4959860 0.5160579 0.5292660 0.5313113 0.5327334 0.5344785 0.5780748 0.5891299 0.6069677 0.6101899 0.6132177 0.6183603 0.6323824 0.6949023 0.6959730 0.7300725 0.7741216 0.8208729 0.8335969 0.8426957 0.8518337 0.8629678 0.9053345 0.9349597 0.9479048 0.9603960 0.9905947 1.0218027 1.0299930 1.0635757 1.0775699 1.0845471 1.0964386 1.1164317 1.1256711 1.1278677 1.1306508 1.1393009 1.1474795 1.1505996 1.1508265 1.1581067 1.2004355 1.2060205 1.2080515 1.2233985 1.2443995 1.2504708 1.2657236 1.3046073 1.3048609 1.3078122 1.3283620 1.3349331 1.3386429 1.3833898 1.4023787 1.4153243 1.4431295 1.5641887 1.5757855 1.5788915 1.5907759 1.6235232 1.6837864 1.7188280 1.7203389 1.7273872 1.7334605 1.7397808 1.7435823 1.7880560 1.8436319 1.8897679 1.8971780 1.9080068 1.9158050 1.9199298 1.9667123 1.9722247 1.9747945 1.9995012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5903.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6178.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2833.858 Mflops Seclr4(Backtransform (CPU)) : 0.040 1750.380 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.75000 0.00000 0.25000 51 MATRIX SIZE 1385 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945216 -3.2940570 -3.2937346 -3.2930959 -3.2894895 -3.2889608 -3.2885428 -3.2881872 -3.2812273 -3.2807915 -3.2806190 -3.2802279 -2.0543347 -2.0543312 -2.0543004 -2.0541912 -2.0541861 -2.0541809 -2.0541285 -2.0541229 -2.0541142 -2.0540910 -2.0540515 -2.0540097 -2.0535551 -2.0535220 -2.0534634 -2.0534276 -2.0531695 -2.0530711 -2.0530542 -2.0530084 -1.5151338 -1.5084054 -0.4595509 -0.4522895 -0.4508405 -0.4262347 -0.4170047 -0.4140198 -0.2823611 -0.2468238 -0.2378145 -0.2284652 0.1938868 0.1987255 0.2365120 0.2711471 0.3063873 0.3209188 0.3211184 0.3279603 0.3458042 0.3490011 0.3763150 0.3983600 0.4069947 0.4299455 0.4529851 0.4550728 0.4671804 0.4810991 0.4951354 0.5144819 0.5318150 0.5401570 0.5429699 0.5433143 0.5595104 0.5648951 0.5866269 0.6080277 0.6117748 0.6214970 0.6298066 0.6772480 0.7092461 0.7837426 0.7905415 0.8272612 0.8423642 0.8460216 0.8703158 0.8784839 0.9056434 0.9360206 0.9361153 0.9394242 0.9512252 1.0064512 1.0178224 1.0845881 1.1000431 1.1005030 1.1097026 1.1099419 1.1123056 1.1212520 1.1268081 1.1332618 1.1356597 1.1380688 1.1401044 1.1459290 1.1799483 1.2017858 1.2075335 1.2095487 1.2347691 1.2457392 1.3027716 1.3045728 1.3086475 1.3272261 1.3561198 1.3602006 1.3910213 1.3924450 1.4510201 1.4511864 1.4849722 1.5319214 1.5603221 1.5687827 1.5897511 1.5980951 1.6854111 1.7038834 1.7119915 1.7387552 1.7532530 1.7646932 1.7692106 1.7882454 1.8070200 1.8525131 1.8548462 1.8613412 1.8670753 1.8673555 1.9141867 1.9357040 1.9434421 1.9672657 1.9678061 1.9772423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6409.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.040 1737.765 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.00000 0.37500 52 MATRIX SIZE 1380 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945940 -3.2943873 -3.2939835 -3.2937337 -3.2888433 -3.2885977 -3.2883317 -3.2881320 -3.2812939 -3.2807250 -3.2806797 -3.2801646 -2.0543361 -2.0543353 -2.0542905 -2.0541980 -2.0541934 -2.0541646 -2.0541165 -2.0541140 -2.0540879 -2.0540747 -2.0540191 -2.0539972 -2.0535625 -2.0535385 -2.0534518 -2.0534250 -2.0531016 -2.0530873 -2.0530704 -2.0529834 -1.5161887 -1.5073938 -0.4595226 -0.4573798 -0.4555877 -0.4143726 -0.4112919 -0.4111026 -0.3001431 -0.2438719 -0.2338777 -0.2264624 0.1874551 0.1941255 0.2168937 0.2871276 0.2960067 0.3228771 0.3229299 0.3244461 0.3433302 0.3737378 0.3841395 0.4001880 0.4111114 0.4321380 0.4455448 0.4510380 0.4587513 0.4838142 0.4880923 0.5164671 0.5265128 0.5337532 0.5417632 0.5512314 0.5522842 0.5560656 0.5922180 0.6012506 0.6057402 0.6135578 0.6204971 0.7003061 0.7081822 0.8055311 0.8105152 0.8320616 0.8513855 0.8559676 0.8913775 0.9052366 0.9119373 0.9320158 0.9385103 0.9535162 0.9618699 0.9929423 1.0175686 1.0456199 1.0580359 1.0672560 1.1044648 1.1106372 1.1187365 1.1191671 1.1206226 1.1287275 1.1329582 1.1348907 1.1438425 1.1471922 1.1630730 1.1715830 1.1900853 1.2010185 1.2174275 1.2256980 1.3198939 1.3240929 1.3275488 1.3453916 1.3569502 1.3970328 1.4140247 1.4686676 1.4852313 1.4895869 1.5261412 1.5665873 1.5790142 1.5901830 1.6053224 1.6075506 1.6390791 1.6549824 1.6855774 1.7170529 1.7470825 1.7551008 1.7636441 1.7819874 1.7937596 1.8003282 1.8260803 1.8412286 1.8422322 1.8455102 1.8757944 1.8955182 1.9368032 1.9747905 1.9802254 1.9886065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1379 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1379 128 allocate hpanel 1.3 MB dimensions 1379 128 allocate spanelus 1.3 MB dimensions 1379 128 allocate slen 1.3 MB dimensions 1379 128 allocate x2 1.3 MB dimensions 1379 128 allocate legendre 17.5 MB dimensions 1379 13 128 allocate al,bl (row) 0.5 MB dimensions 1379 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1379 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1379 4 allocate phsc 0.0 MB dimensions 1379 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6243.721 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 5959.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2889.656 Mflops Seclr4(Backtransform (CPU)) : 0.040 1747.133 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.00000 0.50000 53 MATRIX SIZE 1379 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2946184 -3.2946173 -3.2939592 -3.2939581 -3.2886181 -3.2886171 -3.2881107 -3.2881093 -3.2813178 -3.2807017 -3.2807017 -3.2801425 -2.0543617 -2.0543254 -2.0543241 -2.0542295 -2.0541871 -2.0541859 -2.0541088 -2.0541075 -2.0540899 -2.0540887 -2.0539600 -2.0539523 -2.0535697 -2.0535068 -2.0534988 -2.0534566 -2.0531222 -2.0530919 -2.0530917 -2.0529603 -1.5165632 -1.5070402 -0.4592094 -0.4592079 -0.4553125 -0.4104190 -0.4090051 -0.4090035 -0.3154067 -0.2443180 -0.2254834 -0.2242764 0.1877849 0.1877885 0.2015181 0.2921487 0.2984999 0.3247761 0.3247794 0.3335897 0.3335925 0.3847292 0.3847325 0.3975646 0.4143541 0.4442273 0.4450835 0.4450839 0.4502251 0.4825591 0.4866572 0.5156543 0.5156547 0.5344595 0.5344617 0.5540989 0.5601331 0.5601333 0.5930941 0.5972235 0.6088767 0.6154448 0.6154463 0.7140966 0.7140988 0.7845007 0.8286330 0.8352609 0.8704913 0.8715752 0.8715763 0.8747093 0.9231430 0.9371416 0.9371437 0.9422378 0.9941989 0.9942000 1.0444681 1.0444692 1.0479149 1.0653942 1.0745802 1.1053674 1.1224589 1.1224596 1.1242276 1.1287531 1.1329053 1.1329068 1.1498950 1.1513156 1.1513171 1.1542565 1.1640708 1.1941265 1.2167483 1.2167498 1.3036738 1.3483423 1.3554207 1.3558112 1.3558131 1.3627043 1.4479522 1.4479532 1.5319762 1.5319776 1.5395884 1.5687775 1.5815295 1.5831251 1.5831269 1.6039257 1.6243151 1.6342119 1.6487941 1.6709475 1.7395277 1.7395290 1.7569808 1.7854182 1.8075706 1.8075724 1.8293206 1.8293217 1.8773790 1.9097452 1.9097477 1.9349025 1.9536636 1.9815355 1.9848787 1.9848797 1.9867492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5865.589 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6138.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2908.556 Mflops Seclr4(Backtransform (CPU)) : 0.030 2275.993 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.14286 0.00000 54 MATRIX SIZE 1382 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2939929 -3.2939925 -3.2915795 -3.2915751 -3.2910533 -3.2910490 -3.2886562 -3.2886552 -3.2809802 -3.2809785 -3.2804526 -3.2804506 -2.0543144 -2.0542801 -2.0542603 -2.0542357 -2.0541839 -2.0541538 -2.0541276 -2.0541260 -2.0541195 -2.0541178 -2.0541056 -2.0540677 -2.0534856 -2.0534793 -2.0534751 -2.0534451 -2.0531364 -2.0530695 -2.0530170 -2.0530083 -1.5117234 -1.5117144 -0.4642950 -0.4626400 -0.4295477 -0.4247910 -0.4232366 -0.4230025 -0.2658920 -0.2655430 -0.2312730 -0.2272863 0.2100246 0.2389803 0.2438770 0.2565629 0.2903796 0.3118103 0.3218824 0.3313692 0.3408568 0.3411107 0.3459009 0.3806431 0.4292902 0.4317982 0.4549352 0.4783454 0.4828726 0.4878929 0.4997846 0.5179047 0.5183666 0.5206205 0.5245484 0.5247112 0.5753786 0.5765885 0.5918004 0.6111802 0.6292553 0.6297738 0.6653457 0.6714171 0.6812046 0.7574515 0.7860482 0.8192639 0.8368794 0.8729848 0.8764591 0.8881710 0.8917003 0.9080304 0.9207017 0.9813299 0.9965143 1.0071884 1.0410307 1.0586206 1.0734098 1.0777546 1.0886558 1.0921657 1.1023413 1.1088804 1.1133825 1.1197910 1.1389387 1.1399858 1.1440105 1.1628275 1.1786191 1.1942496 1.2230950 1.2313751 1.2350004 1.2449057 1.2470773 1.2553743 1.2855976 1.3212974 1.3253506 1.3386123 1.3779106 1.4130298 1.4270752 1.4620230 1.4678992 1.5108254 1.5542919 1.5798927 1.6407605 1.6437447 1.6597178 1.6936990 1.6940592 1.7526191 1.7679303 1.7854603 1.7983907 1.8069316 1.8299228 1.8404820 1.8801065 1.8891520 1.9004578 1.9063142 1.9183139 1.9718469 1.9944618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5751.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6162.576 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2875.869 Mflops Seclr4(Backtransform (CPU)) : 0.040 1684.834 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.62500 0.14286 0.12500 55 MATRIX SIZE 1373 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941172 -3.2938686 -3.2927262 -3.2921724 -3.2904303 -3.2899317 -3.2887537 -3.2885569 -3.2810959 -3.2808616 -3.2805582 -3.2803454 -2.0543354 -2.0542965 -2.0542590 -2.0541768 -2.0541706 -2.0541584 -2.0541222 -2.0541197 -2.0541110 -2.0540891 -2.0540811 -2.0540546 -2.0534791 -2.0534661 -2.0534654 -2.0534458 -2.0531533 -2.0530416 -2.0530312 -2.0529939 -1.5133661 -1.5100890 -0.4685322 -0.4529995 -0.4394767 -0.4326256 -0.4186837 -0.4145639 -0.2719236 -0.2518759 -0.2338107 -0.2314503 0.1978181 0.2267977 0.2435350 0.2496855 0.3065500 0.3190755 0.3266653 0.3282995 0.3350367 0.3462895 0.3617908 0.3824763 0.4207715 0.4339295 0.4622138 0.4684980 0.4698609 0.4855434 0.5001034 0.5134149 0.5257641 0.5279866 0.5281736 0.5315962 0.5721651 0.5860033 0.6000044 0.6159687 0.6253837 0.6312765 0.6339637 0.6654102 0.7075894 0.7595540 0.7647657 0.8216941 0.8276399 0.8448991 0.8579494 0.8627123 0.8878384 0.9230713 0.9262030 0.9285985 1.0271562 1.0409790 1.0493153 1.0558271 1.0785214 1.0833692 1.0969147 1.1140135 1.1197457 1.1239924 1.1244021 1.1393885 1.1405156 1.1534407 1.1586351 1.1754243 1.1755729 1.1945297 1.2031941 1.2193503 1.2411591 1.2504772 1.2611144 1.2763186 1.3072748 1.3237333 1.3322227 1.3516017 1.3930146 1.4063503 1.4119989 1.4316501 1.4343109 1.4874225 1.5237457 1.5589466 1.5870284 1.6455906 1.6663963 1.6665108 1.7122989 1.7504385 1.7506354 1.7757331 1.7913010 1.8130242 1.8139070 1.8758094 1.9052673 1.9116252 1.9204872 1.9367819 1.9454317 1.9498102 1.9968283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6270.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6125.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2855.056 Mflops Seclr4(Backtransform (CPU)) : 0.040 1716.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.14286 0.25000 56 MATRIX SIZE 1381 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2942232 -3.2937632 -3.2937027 -3.2931265 -3.2894637 -3.2889869 -3.2888370 -3.2884744 -3.2811972 -3.2807636 -3.2806491 -3.2802539 -2.0543414 -2.0543357 -2.0542963 -2.0541874 -2.0541851 -2.0541663 -2.0541316 -2.0541303 -2.0541129 -2.0540841 -2.0540291 -2.0540240 -2.0535160 -2.0534854 -2.0534829 -2.0534384 -2.0531544 -2.0530709 -2.0530589 -2.0529874 -1.5147836 -1.5087207 -0.4682200 -0.4483825 -0.4419027 -0.4394355 -0.4145735 -0.4088621 -0.2802756 -0.2436709 -0.2360802 -0.2338539 0.1972260 0.2060277 0.2356903 0.2626793 0.3092701 0.3189468 0.3255307 0.3293867 0.3396100 0.3471128 0.3753023 0.3903034 0.4107275 0.4336789 0.4510668 0.4589135 0.4759543 0.4785179 0.5022000 0.5144938 0.5265919 0.5365494 0.5390201 0.5401708 0.5571017 0.5665891 0.5827900 0.6135761 0.6197969 0.6311122 0.6313579 0.6799166 0.7069701 0.7817727 0.7916455 0.8270782 0.8286928 0.8340686 0.8585755 0.8775749 0.8896578 0.9057129 0.9304674 0.9679689 0.9810274 1.0348871 1.0576324 1.0709237 1.0938152 1.1009188 1.1021988 1.1081309 1.1085479 1.1195417 1.1207173 1.1266373 1.1339708 1.1370524 1.1430324 1.1460163 1.1622828 1.2017226 1.2135809 1.2144047 1.2412839 1.2447737 1.2566285 1.2953229 1.3126965 1.3162872 1.3570583 1.3906345 1.3923730 1.4281716 1.4284695 1.4747869 1.4755741 1.5176402 1.5353170 1.5606016 1.5680575 1.6405060 1.6622227 1.6685024 1.7038478 1.7210170 1.7369278 1.7611532 1.7781846 1.8093504 1.8200974 1.8387554 1.8505528 1.8610680 1.8896502 1.9045560 1.9356061 1.9409090 1.9718434 1.9928929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6311.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6311.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.040 1735.882 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.14286 0.37500 57 MATRIX SIZE 1384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2943552 -3.2942945 -3.2937671 -3.2936906 -3.2888951 -3.2888174 -3.2884184 -3.2883571 -3.2812636 -3.2807108 -3.2806973 -3.2801935 -2.0543497 -2.0543270 -2.0543210 -2.0541954 -2.0541877 -2.0541613 -2.0541243 -2.0541234 -2.0541148 -2.0540758 -2.0540018 -2.0539975 -2.0535434 -2.0535327 -2.0534805 -2.0534565 -2.0531503 -2.0530902 -2.0530759 -2.0529877 -1.5157407 -1.5078159 -0.4644341 -0.4527700 -0.4504673 -0.4256897 -0.4123575 -0.4078814 -0.2949782 -0.2414892 -0.2331252 -0.2313618 0.1930475 0.2008999 0.2210891 0.2807555 0.2996482 0.3203971 0.3251126 0.3255363 0.3410051 0.3591889 0.3817251 0.4012009 0.4036974 0.4307199 0.4474247 0.4531764 0.4691427 0.4827009 0.4954915 0.5159210 0.5242330 0.5416227 0.5435703 0.5457130 0.5471970 0.5512348 0.5892903 0.6065977 0.6170431 0.6185160 0.6213150 0.6962163 0.7049214 0.8037005 0.8186002 0.8256342 0.8329975 0.8526396 0.8776246 0.8951722 0.9146226 0.9279581 0.9477151 0.9496846 0.9596884 1.0046648 1.0514322 1.0569479 1.0592663 1.0886326 1.0903661 1.1019301 1.1085961 1.1092216 1.1140183 1.1294548 1.1319913 1.1346212 1.1368489 1.1464773 1.1545505 1.1993017 1.2017079 1.2036848 1.2206066 1.2275447 1.2771026 1.3238846 1.3339770 1.3420143 1.3573012 1.4033631 1.4041873 1.4218007 1.4581061 1.4803135 1.5192082 1.5710272 1.5800332 1.5965100 1.6103276 1.6349593 1.6573303 1.6609632 1.6759155 1.6782426 1.7154648 1.7754443 1.7756908 1.7970669 1.8071671 1.8141659 1.8188746 1.8520732 1.8583613 1.8686828 1.8888823 1.9037599 1.9422901 1.9828825 1.9918158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1373 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1373 128 allocate hpanel 1.3 MB dimensions 1373 128 allocate spanelus 1.3 MB dimensions 1373 128 allocate slen 1.3 MB dimensions 1373 128 allocate x2 1.3 MB dimensions 1373 128 allocate legendre 17.4 MB dimensions 1373 13 128 allocate al,bl (row) 0.5 MB dimensions 1373 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1373 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1373 4 allocate phsc 0.0 MB dimensions 1373 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6162.576 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6019.261 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2875.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 2262.155 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.14286 0.50000 58 MATRIX SIZE 1373 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945853 -3.2943196 -3.2939896 -3.2936661 -3.2889125 -3.2885904 -3.2883989 -3.2881349 -3.2812863 -3.2807320 -3.2806746 -3.2801694 -2.0543191 -2.0543156 -2.0542916 -2.0541739 -2.0541682 -2.0541560 -2.0541251 -2.0541071 -2.0540896 -2.0540667 -2.0540146 -2.0539971 -2.0535615 -2.0535179 -2.0534468 -2.0534237 -2.0531010 -2.0530858 -2.0530596 -2.0529890 -1.5160810 -1.5075002 -0.4594493 -0.4569327 -0.4525413 -0.4161431 -0.4117301 -0.4116289 -0.3079091 -0.2431530 -0.2279078 -0.2257414 0.1918134 0.1944617 0.2078136 0.2934829 0.2964493 0.3249543 0.3250147 0.3295922 0.3338919 0.3679512 0.3822978 0.4009931 0.4071950 0.4306756 0.4488866 0.4501259 0.4625663 0.4841743 0.4928098 0.5136612 0.5304741 0.5335579 0.5411383 0.5486783 0.5501453 0.5527723 0.5964522 0.6016283 0.6145161 0.6155101 0.6198544 0.7052954 0.7080124 0.8039022 0.8140463 0.8305462 0.8400342 0.8683715 0.8969915 0.9008055 0.9084599 0.9227566 0.9302151 0.9537863 0.9557632 0.9947001 1.0307732 1.0462287 1.0613017 1.0878590 1.1054880 1.1080533 1.1171964 1.1181817 1.1198356 1.1217390 1.1309051 1.1342707 1.1446474 1.1465042 1.1526716 1.1696853 1.1931324 1.1968606 1.2180903 1.2277579 1.3010963 1.3030528 1.3527255 1.3572143 1.3576819 1.3794301 1.3924656 1.4529786 1.4578207 1.4835960 1.5291224 1.5690203 1.5692625 1.5780896 1.6223906 1.6294401 1.6397153 1.6529257 1.6954443 1.6979248 1.7570294 1.7587153 1.7669723 1.7894887 1.7988544 1.8174201 1.8318796 1.8542455 1.8679113 1.8825032 1.8855218 1.9429188 1.9442224 1.9648386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1375 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1375 128 allocate hpanel 1.3 MB dimensions 1375 128 allocate spanelus 1.3 MB dimensions 1375 128 allocate slen 1.3 MB dimensions 1375 128 allocate x2 1.3 MB dimensions 1375 128 allocate legendre 17.5 MB dimensions 1375 13 128 allocate al,bl (row) 0.5 MB dimensions 1375 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1375 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1375 4 allocate phsc 0.0 MB dimensions 1375 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5776.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6045.603 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2864.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 1701.562 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.28571 0.00000 59 MATRIX SIZE 1375 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2931679 -3.2931655 -3.2914987 -3.2914944 -3.2911331 -3.2911287 -3.2894714 -3.2894707 -3.2808982 -3.2808964 -3.2805338 -3.2805321 -2.0543166 -2.0542814 -2.0542697 -2.0542414 -2.0541610 -2.0541248 -2.0541241 -2.0541199 -2.0541135 -2.0541028 -2.0540937 -2.0540797 -2.0534905 -2.0534900 -2.0534542 -2.0534415 -2.0531131 -2.0530722 -2.0530099 -2.0530048 -1.5116684 -1.5116622 -0.4785625 -0.4774576 -0.4259363 -0.4227308 -0.4098475 -0.4097631 -0.2660719 -0.2544481 -0.2429804 -0.2262774 0.2080464 0.2090488 0.2403254 0.2585350 0.2972674 0.3303296 0.3314634 0.3343514 0.3381003 0.3461668 0.3506146 0.3716326 0.4435451 0.4438269 0.4638470 0.4758146 0.4869849 0.4886399 0.5072415 0.5074157 0.5079571 0.5103878 0.5126970 0.5161456 0.5599942 0.5766982 0.6265948 0.6297005 0.6297574 0.6337753 0.6608214 0.6670197 0.6791009 0.7392997 0.8115230 0.8170912 0.8347630 0.8626256 0.8649521 0.8852798 0.8991410 0.8992810 0.9403433 0.9566932 0.9857028 1.0074260 1.0186926 1.0277336 1.0572168 1.0657212 1.0709499 1.0940155 1.1047972 1.1171641 1.1187276 1.1235410 1.1433312 1.1469277 1.1505597 1.1595526 1.1846364 1.1950700 1.2149015 1.2328620 1.2348946 1.2462924 1.2588922 1.2783763 1.2872117 1.2950572 1.3496494 1.3645199 1.4073787 1.4245726 1.4398492 1.4670468 1.4804997 1.4915350 1.5086789 1.5453734 1.6272312 1.6422740 1.6474735 1.6660030 1.6839612 1.7380017 1.7560327 1.7900110 1.8008148 1.8056428 1.8072251 1.8543001 1.8832209 1.9030094 1.9206970 1.9281310 1.9569139 1.9586214 1.9885818 1.9951109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6108.872 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6108.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2850.807 Mflops Seclr4(Backtransform (CPU)) : 0.040 1663.318 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.62500 0.28571 0.12500 60 MATRIX SIZE 1369 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2932878 -3.2930458 -3.2926390 -3.2922555 -3.2903550 -3.2900079 -3.2895734 -3.2893689 -3.2810126 -3.2807815 -3.2806413 -3.2804233 -2.0543230 -2.0542788 -2.0542660 -2.0541837 -2.0541681 -2.0541621 -2.0541293 -2.0541102 -2.0541053 -2.0540851 -2.0540764 -2.0540642 -2.0534769 -2.0534727 -2.0534401 -2.0534308 -2.0531222 -2.0530584 -2.0530333 -2.0529911 -1.5128125 -1.5105439 -0.4798276 -0.4696834 -0.4336317 -0.4189022 -0.4181474 -0.4050353 -0.2713569 -0.2480015 -0.2408621 -0.2274501 0.1999948 0.2188285 0.2365896 0.2415241 0.3140123 0.3282080 0.3300959 0.3351638 0.3417849 0.3426856 0.3591708 0.3720238 0.4318894 0.4472874 0.4610970 0.4713639 0.4754867 0.4981452 0.5033633 0.5074906 0.5125781 0.5160671 0.5164815 0.5246030 0.5646042 0.5976066 0.6076347 0.6220391 0.6316320 0.6316681 0.6461938 0.6616435 0.7075245 0.7315152 0.7935772 0.8234249 0.8240448 0.8314067 0.8404321 0.8653059 0.8913994 0.9025937 0.9220735 0.9741611 0.9973755 1.0251246 1.0374842 1.0507885 1.0750330 1.0846075 1.0901768 1.1084444 1.1089316 1.1275768 1.1308168 1.1319005 1.1365288 1.1473340 1.1546727 1.1723840 1.1988680 1.1999116 1.2071571 1.2352396 1.2484339 1.2513547 1.2617791 1.2859354 1.2910089 1.3335234 1.3395681 1.3494598 1.3773366 1.3872279 1.4105116 1.4423322 1.4616863 1.5015956 1.5124358 1.5318568 1.5901292 1.6334476 1.6349427 1.6585145 1.6859520 1.6879216 1.7313175 1.7949892 1.8086045 1.8174806 1.8359157 1.8658323 1.8958342 1.9225426 1.9414581 1.9502721 1.9705595 1.9848799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1368 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1368 128 allocate hpanel 1.3 MB dimensions 1368 128 allocate spanelus 1.3 MB dimensions 1368 128 allocate slen 1.3 MB dimensions 1368 128 allocate x2 1.3 MB dimensions 1368 128 allocate legendre 17.4 MB dimensions 1368 13 128 allocate al,bl (row) 0.5 MB dimensions 1368 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1368 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1368 4 allocate phsc 0.0 MB dimensions 1368 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6095.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6244.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.160 2942.653 Mflops Seclr4(Backtransform (CPU)) : 0.040 1672.585 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.28571 0.25000 61 MATRIX SIZE 1368 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2936132 -3.2933886 -3.2932174 -3.2929394 -3.2896645 -3.2893864 -3.2892819 -3.2890595 -3.2811105 -3.2807329 -3.2806839 -3.2803315 -2.0543257 -2.0543100 -2.0542638 -2.0541815 -2.0541696 -2.0541606 -2.0541252 -2.0541072 -2.0541045 -2.0540657 -2.0540445 -2.0540073 -2.0534913 -2.0534647 -2.0534493 -2.0534323 -2.0531278 -2.0530558 -2.0530450 -2.0529606 -1.5138114 -1.5096145 -0.4755561 -0.4573111 -0.4404288 -0.4288915 -0.4169139 -0.4052483 -0.2756144 -0.2470526 -0.2357796 -0.2315999 0.2064690 0.2194981 0.2335609 0.2461615 0.3177762 0.3182814 0.3281193 0.3316452 0.3366172 0.3431572 0.3685525 0.3724384 0.4207017 0.4427247 0.4510343 0.4670879 0.4756359 0.4923932 0.5075585 0.5130055 0.5167194 0.5271016 0.5277768 0.5300680 0.5597605 0.5759979 0.5881392 0.6186017 0.6325244 0.6350525 0.6358267 0.6856161 0.7038039 0.7443302 0.7847243 0.8154900 0.8263398 0.8449100 0.8604980 0.8744319 0.8802113 0.8890358 0.9372072 0.9974103 1.0274704 1.0297087 1.0461020 1.0484876 1.0751579 1.0912316 1.0994458 1.1120006 1.1126646 1.1217473 1.1262473 1.1307317 1.1385888 1.1437298 1.1450905 1.1462178 1.1783114 1.1981179 1.2043246 1.2130524 1.2393605 1.2480243 1.2565508 1.2731327 1.2936430 1.3012465 1.3578878 1.3673572 1.3792841 1.4179624 1.4394407 1.4757091 1.4840185 1.5150578 1.5404652 1.5526640 1.5964502 1.6265988 1.6315005 1.6371682 1.6801412 1.6837344 1.7151747 1.7832314 1.7956457 1.8034337 1.8384915 1.8565682 1.8646561 1.9046023 1.9335657 1.9385391 1.9554816 1.9620968 1.9903610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6257.314 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.030 2269.410 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.28571 0.37500 62 MATRIX SIZE 1380 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2942642 -3.2938567 -3.2934578 -3.2928746 -3.2897200 -3.2892246 -3.2887463 -3.2884288 -3.2811782 -3.2807955 -3.2806196 -3.2802696 -2.0543282 -2.0543251 -2.0542892 -2.0541845 -2.0541804 -2.0541598 -2.0541307 -2.0541245 -2.0541124 -2.0540752 -2.0540447 -2.0540094 -2.0535171 -2.0534917 -2.0534768 -2.0534423 -2.0531147 -2.0530768 -2.0530647 -2.0529913 -1.5144919 -1.5090064 -0.4670271 -0.4461128 -0.4410349 -0.4405524 -0.4161122 -0.4113381 -0.2837299 -0.2460993 -0.2332917 -0.2309529 0.2078592 0.2168395 0.2321082 0.2663204 0.3058118 0.3185646 0.3228213 0.3280190 0.3359399 0.3379401 0.3738691 0.3791300 0.4126568 0.4347594 0.4480783 0.4625128 0.4797558 0.4863905 0.5024092 0.5127394 0.5266044 0.5316047 0.5363472 0.5368206 0.5529117 0.5625000 0.5897823 0.6114665 0.6232918 0.6295540 0.6299515 0.6834461 0.7047106 0.7817508 0.7930643 0.8214399 0.8308482 0.8398309 0.8646400 0.9001204 0.9142312 0.9406251 0.9440208 0.9605207 0.9903174 1.0089298 1.0312026 1.0645423 1.0710489 1.0898052 1.0941881 1.1060599 1.1100672 1.1111873 1.1145039 1.1302383 1.1362716 1.1387986 1.1419197 1.1556604 1.1562987 1.1983691 1.2047664 1.2177815 1.2219667 1.2439128 1.2494660 1.2799601 1.2850686 1.3116126 1.3581109 1.3787409 1.3969516 1.4225586 1.4482647 1.4820079 1.4981875 1.5143775 1.5525549 1.5996527 1.6094498 1.6414954 1.6542605 1.6717474 1.7116654 1.7320652 1.7432506 1.7468163 1.7875193 1.7917744 1.8274544 1.8348562 1.8439251 1.8443252 1.8942631 1.9030583 1.9144241 1.9188362 1.9508111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1383 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1383 128 allocate hpanel 1.4 MB dimensions 1383 128 allocate spanelus 1.4 MB dimensions 1383 128 allocate slen 1.4 MB dimensions 1383 128 allocate x2 1.4 MB dimensions 1383 128 allocate legendre 17.6 MB dimensions 1383 13 128 allocate al,bl (row) 0.5 MB dimensions 1383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1383 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1383 4 allocate phsc 0.0 MB dimensions 1383 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6298.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.440 6011.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2867.478 Mflops Seclr4(Backtransform (CPU)) : 0.040 1733.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.28571 0.50000 63 MATRIX SIZE 1383 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2944927 -3.2940824 -3.2934828 -3.2928507 -3.2897411 -3.2892043 -3.2885222 -3.2882073 -3.2812010 -3.2808177 -3.2805971 -3.2802469 -2.0543308 -2.0543279 -2.0543274 -2.0541826 -2.0541717 -2.0541665 -2.0541344 -2.0541326 -2.0541232 -2.0540907 -2.0540523 -2.0540200 -2.0535205 -2.0534845 -2.0534783 -2.0534507 -2.0530894 -2.0530878 -2.0530390 -2.0529976 -1.5147354 -1.5087959 -0.4588520 -0.4504540 -0.4451382 -0.4307021 -0.4192213 -0.4157306 -0.2919174 -0.2474143 -0.2305366 -0.2262985 0.2019727 0.2139878 0.2238157 0.2799356 0.3039705 0.3202881 0.3243271 0.3262439 0.3342303 0.3363308 0.3776176 0.3863513 0.4095139 0.4310693 0.4501335 0.4599878 0.4790091 0.4837280 0.4995319 0.5132391 0.5302722 0.5311758 0.5380275 0.5400797 0.5557312 0.5636060 0.6008341 0.6074795 0.6154767 0.6207500 0.6298018 0.6827655 0.7087949 0.7938737 0.8060373 0.8247685 0.8367832 0.8423639 0.8848622 0.8946582 0.9202822 0.9204769 0.9277595 0.9435968 0.9618704 1.0126873 1.0306457 1.0689189 1.0846330 1.0885383 1.0912463 1.0922021 1.1111964 1.1248840 1.1270083 1.1307794 1.1347060 1.1384534 1.1409439 1.1415140 1.1684559 1.1934255 1.2007291 1.2211171 1.2238575 1.2484216 1.2575735 1.2606055 1.3261896 1.3319734 1.3408159 1.3693855 1.3747842 1.3892033 1.4630894 1.4790910 1.4808307 1.4857771 1.5807559 1.6090781 1.6159607 1.6325266 1.6783788 1.7319454 1.7340714 1.7450989 1.7462374 1.7529971 1.7943184 1.7984670 1.8265117 1.8375685 1.8467141 1.8476113 1.8605314 1.8994244 1.9055375 1.9520652 1.9554957 1.9890691 1.9909459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1369 allocate HS 14.3 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1369 128 allocate hpanel 1.3 MB dimensions 1369 128 allocate spanelus 1.3 MB dimensions 1369 128 allocate slen 1.3 MB dimensions 1369 128 allocate x2 1.3 MB dimensions 1369 128 allocate legendre 17.4 MB dimensions 1369 13 128 allocate al,bl (row) 0.5 MB dimensions 1369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1369 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1369 4 allocate phsc 0.0 MB dimensions 1369 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5701.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6108.872 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2899.126 Mflops Seclr4(Backtransform (CPU)) : 0.040 1651.604 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.50000 0.42857 0.00000 64 MATRIX SIZE 1369 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2919779 -3.2919775 -3.2913839 -3.2913796 -3.2912471 -3.2912428 -3.2906536 -3.2906519 -3.2807812 -3.2807795 -3.2806507 -3.2806487 -2.0542825 -2.0542741 -2.0542735 -2.0542469 -2.0541616 -2.0541455 -2.0541265 -2.0541100 -2.0541069 -2.0541038 -2.0541029 -2.0540983 -2.0534687 -2.0534631 -2.0534600 -2.0534578 -2.0530871 -2.0530867 -2.0530143 -2.0530089 -1.5116234 -1.5116213 -0.4864434 -0.4860502 -0.4225000 -0.4213857 -0.4026642 -0.4026589 -0.2635078 -0.2554292 -0.2404410 -0.2299452 0.1958385 0.1990766 0.2437258 0.2523504 0.3154178 0.3296522 0.3393990 0.3433737 0.3437402 0.3447093 0.3531280 0.3589592 0.4610571 0.4629677 0.4744819 0.4767211 0.4831370 0.4854219 0.4920326 0.4959822 0.4970622 0.4975994 0.5108208 0.5129326 0.5612916 0.5759206 0.6195724 0.6227872 0.6644613 0.6658902 0.6718323 0.6718574 0.6862143 0.7041842 0.7831285 0.7905511 0.8473389 0.8564524 0.8611734 0.8760490 0.9066011 0.9161871 0.9523508 0.9603049 0.9988414 1.0095906 1.0135752 1.0234726 1.0312929 1.0626278 1.0782968 1.0838627 1.0912280 1.1056329 1.1259595 1.1265633 1.1402369 1.1424708 1.1531270 1.1532266 1.1663840 1.1737097 1.2233035 1.2266559 1.2478518 1.2491015 1.2706354 1.2741516 1.2791853 1.2974776 1.3496473 1.3632514 1.3833427 1.3945833 1.5132513 1.5187350 1.5238159 1.5427877 1.5472772 1.5701210 1.5807648 1.6145542 1.6339731 1.6423327 1.6523768 1.6732398 1.6794853 1.7476966 1.7592004 1.7683424 1.8147844 1.8557223 1.8835948 1.8898629 1.9344255 1.9765590 1.9914707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1365 allocate HS 14.2 MB allocate Z 7.1 MB allocate spanel 1.3 MB dimensions 1365 128 allocate hpanel 1.3 MB dimensions 1365 128 allocate spanelus 1.3 MB dimensions 1365 128 allocate slen 1.3 MB dimensions 1365 128 allocate x2 1.3 MB dimensions 1365 128 allocate legendre 17.3 MB dimensions 1365 13 128 allocate al,bl (row) 0.5 MB dimensions 1365 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1365 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1365 4 allocate phsc 0.0 MB dimensions 1365 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 141 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6055.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5914.656 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2873.788 Mflops Seclr4(Backtransform (CPU)) : 0.040 1641.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.62500 0.42857 0.12500 65 MATRIX SIZE 1365 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2925167 -3.2923840 -3.2920912 -3.2918554 -3.2907671 -3.2905458 -3.2902374 -3.2901187 -3.2808925 -3.2807607 -3.2806670 -3.2805386 -2.0542982 -2.0542695 -2.0542614 -2.0542174 -2.0541536 -2.0541520 -2.0541257 -2.0541067 -2.0541000 -2.0540975 -2.0540898 -2.0540800 -2.0534571 -2.0534512 -2.0534508 -2.0534344 -2.0531014 -2.0530905 -2.0530076 -2.0530031 -1.5120436 -1.5112337 -0.4844714 -0.4809661 -0.4265604 -0.4211987 -0.4076953 -0.4029072 -0.2681938 -0.2600073 -0.2316387 -0.2263203 0.1988201 0.2024775 0.2401854 0.2410357 0.3274511 0.3337535 0.3345424 0.3411175 0.3429597 0.3463808 0.3518223 0.3591046 0.4470098 0.4589416 0.4641367 0.4734285 0.4821776 0.4953314 0.5001953 0.5020837 0.5026578 0.5040026 0.5085716 0.5168094 0.5701803 0.5958261 0.6195390 0.6224056 0.6341481 0.6393318 0.6632591 0.6721509 0.6953889 0.7009135 0.7801319 0.8160749 0.8330934 0.8380937 0.8531988 0.8678286 0.8740401 0.9196981 0.9399752 0.9587211 1.0001040 1.0105221 1.0355319 1.0560126 1.0615825 1.0712004 1.0910610 1.0916383 1.1057122 1.1114664 1.1284137 1.1306250 1.1492075 1.1519145 1.1623164 1.1769393 1.1843705 1.2019010 1.2207204 1.2285827 1.2509331 1.2547338 1.2748530 1.2770475 1.2917586 1.3037368 1.3388246 1.3450008 1.3462370 1.3905027 1.4390593 1.4683297 1.5045953 1.5205222 1.5336203 1.5428370 1.5612875 1.5882041 1.6050382 1.6416423 1.6774711 1.6851516 1.7216640 1.7632152 1.7674163 1.8448267 1.8496688 1.8570585 1.8929351 1.8938910 1.9596978 1.9620185 1.9822011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6216.594 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6072.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2877.102 Mflops Seclr4(Backtransform (CPU)) : 0.040 1706.516 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.42857 0.25000 66 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2934848 -3.2933431 -3.2921879 -3.2917613 -3.2908563 -3.2904551 -3.2892825 -3.2891661 -3.2809890 -3.2808549 -3.2805704 -3.2804450 -2.0543131 -2.0543122 -2.0542541 -2.0542011 -2.0541617 -2.0541554 -2.0541463 -2.0541153 -2.0541029 -2.0540973 -2.0540917 -2.0540714 -2.0534896 -2.0534773 -2.0534558 -2.0534404 -2.0531178 -2.0530803 -2.0530202 -2.0529989 -1.5124306 -1.5109324 -0.4766401 -0.4703288 -0.4309735 -0.4223673 -0.4173452 -0.4088009 -0.2695046 -0.2601432 -0.2292383 -0.2278692 0.2143748 0.2236153 0.2322461 0.2391463 0.3224171 0.3246913 0.3276098 0.3314780 0.3430431 0.3430613 0.3558966 0.3569381 0.4337214 0.4446908 0.4570191 0.4692886 0.4811618 0.4979866 0.5074195 0.5085834 0.5149590 0.5159468 0.5174359 0.5200315 0.5723040 0.5921365 0.5963347 0.6097726 0.6357898 0.6375599 0.6507704 0.6601336 0.7040908 0.7042211 0.8041178 0.8170430 0.8319084 0.8433732 0.8663800 0.8782400 0.8821326 0.9100753 0.9377491 0.9681541 1.0119001 1.0191537 1.0389896 1.0559116 1.0840009 1.0885255 1.1020420 1.1066333 1.1141770 1.1146309 1.1246357 1.1313121 1.1343591 1.1384447 1.1534491 1.1764147 1.1803108 1.1971833 1.2093951 1.2214062 1.2377306 1.2383761 1.2542107 1.2594080 1.2886985 1.2918353 1.3564610 1.3577063 1.3840343 1.4133055 1.4434067 1.4495748 1.4788264 1.4919168 1.5033039 1.5554626 1.5698530 1.5832167 1.6461007 1.6724733 1.7052558 1.7077639 1.7621962 1.7720840 1.7994429 1.8301486 1.8682498 1.8692383 1.8829546 1.9082518 1.9086992 1.9245411 1.9310872 1.9580364 1.9692466 1.9725235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5891.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6465.832 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2921.202 Mflops Seclr4(Backtransform (CPU)) : 0.040 1723.910 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.42857 0.37500 67 MATRIX SIZE 1384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941336 -3.2939879 -3.2922522 -3.2916968 -3.2909174 -3.2903947 -3.2886442 -3.2885303 -3.2810555 -3.2809186 -3.2805065 -3.2803817 -2.0543215 -2.0543002 -2.0542452 -2.0542006 -2.0541725 -2.0541454 -2.0541414 -2.0541329 -2.0541168 -2.0541108 -2.0540880 -2.0540610 -2.0534899 -2.0534765 -2.0534715 -2.0534587 -2.0531223 -2.0530981 -2.0530290 -2.0529993 -1.5127049 -1.5107468 -0.4646127 -0.4561988 -0.4336822 -0.4304552 -0.4233969 -0.4197965 -0.2718729 -0.2596160 -0.2290103 -0.2286036 0.2242642 0.2373607 0.2381980 0.2534609 0.3013109 0.3028338 0.3251749 0.3272126 0.3370445 0.3389824 0.3615047 0.3640177 0.4243047 0.4343806 0.4535613 0.4684219 0.4785092 0.4955831 0.5044213 0.5152893 0.5199695 0.5246238 0.5256586 0.5262173 0.5720878 0.5866564 0.5887406 0.6052810 0.6274645 0.6335988 0.6419584 0.6531023 0.7200100 0.7329717 0.7763226 0.8064719 0.8460182 0.8632258 0.8636423 0.9049725 0.9216544 0.9397703 0.9631965 0.9682694 0.9933662 0.9939908 1.0381540 1.0570174 1.0613969 1.0809400 1.0942007 1.1011234 1.1013880 1.1117681 1.1236674 1.1262010 1.1392259 1.1405077 1.1568960 1.1596941 1.1890581 1.1934838 1.2181302 1.2286786 1.2306354 1.2370992 1.2393595 1.2567295 1.2781008 1.2798365 1.3394938 1.3578474 1.3753960 1.4041225 1.4351759 1.4617113 1.4675619 1.4898245 1.5608098 1.5884798 1.6405214 1.6546202 1.6847051 1.6860430 1.7008207 1.7513384 1.7699618 1.7724677 1.8021665 1.8033741 1.8159204 1.8233358 1.8684434 1.8820027 1.8916954 1.9064617 1.9092149 1.9430477 1.9619777 1.9796326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1382 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1382 128 allocate hpanel 1.3 MB dimensions 1382 128 allocate spanelus 1.3 MB dimensions 1382 128 allocate slen 1.3 MB dimensions 1382 128 allocate x2 1.3 MB dimensions 1382 128 allocate legendre 17.5 MB dimensions 1382 13 128 allocate al,bl (row) 0.5 MB dimensions 1382 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1382 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1382 4 allocate phsc 0.0 MB dimensions 1382 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6284.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6138.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2932.794 Mflops Seclr4(Backtransform (CPU)) : 0.040 1718.932 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.42857 0.50000 68 MATRIX SIZE 1382 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2943607 -3.2942145 -3.2922749 -3.2916743 -3.2909389 -3.2903726 -3.2884202 -3.2883081 -3.2810779 -3.2809406 -3.2804840 -3.2803602 -2.0543240 -2.0543064 -2.0542505 -2.0541959 -2.0541800 -2.0541379 -2.0541346 -2.0541248 -2.0541235 -2.0541111 -2.0540922 -2.0540309 -2.0535109 -2.0534784 -2.0534686 -2.0534620 -2.0531187 -2.0531092 -2.0530310 -2.0530139 -1.5128057 -1.5106856 -0.4548205 -0.4459050 -0.4408077 -0.4333727 -0.4296744 -0.4233367 -0.2753182 -0.2603461 -0.2281376 -0.2268600 0.2169035 0.2316024 0.2447747 0.2753432 0.2836454 0.2934429 0.3302274 0.3307507 0.3322746 0.3336571 0.3701512 0.3712200 0.4204621 0.4296721 0.4562868 0.4719023 0.4767418 0.4937907 0.4979374 0.5155594 0.5181100 0.5279454 0.5284812 0.5285185 0.5738309 0.5916866 0.6026016 0.6120698 0.6146481 0.6268123 0.6378950 0.6488932 0.7381911 0.7631744 0.7639613 0.7888929 0.8544665 0.8568105 0.8910035 0.9055604 0.9110408 0.9162867 0.9181505 0.9516456 1.0180253 1.0301311 1.0401097 1.0472557 1.0485375 1.0590405 1.0848010 1.1047477 1.1179760 1.1251516 1.1288838 1.1321267 1.1348848 1.1357366 1.1673852 1.1701189 1.1784659 1.1875782 1.2212823 1.2290551 1.2300214 1.2377315 1.2451853 1.2811744 1.2892100 1.2929960 1.3277917 1.3397603 1.3465226 1.3553834 1.4436950 1.4558820 1.4644212 1.4683978 1.6115778 1.6424415 1.6455543 1.6742309 1.6972172 1.6985377 1.7409816 1.7424997 1.7508200 1.7573179 1.7890205 1.7972494 1.8343571 1.8395325 1.8673013 1.8929952 1.9061907 1.9091758 1.9152774 1.9442572 1.9518267 1.9811139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1380 allocate HS 14.5 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1380 128 allocate hpanel 1.3 MB dimensions 1380 128 allocate spanelus 1.3 MB dimensions 1380 128 allocate slen 1.3 MB dimensions 1380 128 allocate x2 1.3 MB dimensions 1380 128 allocate legendre 17.5 MB dimensions 1380 13 128 allocate al,bl (row) 0.5 MB dimensions 1380 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1380 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1380 4 allocate phsc 0.0 MB dimensions 1380 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6257.314 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6409.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2895.947 Mflops Seclr4(Backtransform (CPU)) : 0.030 2301.150 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.00000 0.00000 69 MATRIX SIZE 1380 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2945228 -3.2940571 -3.2937336 -3.2930971 -3.2894888 -3.2889609 -3.2885428 -3.2881863 -3.2812254 -3.2807896 -3.2806204 -3.2802287 -2.0543270 -2.0543233 -2.0542725 -2.0542001 -2.0541845 -2.0541796 -2.0541302 -2.0541165 -2.0541130 -2.0541031 -2.0540487 -2.0540112 -2.0535427 -2.0535116 -2.0534482 -2.0534227 -2.0531916 -2.0530549 -2.0530365 -2.0530116 -1.5151313 -1.5084058 -0.4596844 -0.4522333 -0.4521880 -0.4260066 -0.4170115 -0.4138710 -0.2738859 -0.2474238 -0.2454340 -0.2276213 0.1916686 0.1953409 0.2485834 0.2615323 0.3083385 0.3197578 0.3199924 0.3287352 0.3467930 0.3548296 0.3752820 0.4010588 0.4069667 0.4291509 0.4513734 0.4578020 0.4635182 0.4792825 0.4938416 0.5150275 0.5318157 0.5433625 0.5435764 0.5442513 0.5636215 0.5697675 0.5719351 0.6088953 0.6095876 0.6301517 0.6442225 0.6511636 0.7229888 0.7711701 0.7773532 0.8422439 0.8427265 0.8440266 0.8577853 0.8742137 0.8995105 0.9270812 0.9419915 0.9491767 0.9588235 0.9893065 1.0222512 1.0959847 1.1009968 1.1019219 1.1083723 1.1090907 1.1219592 1.1221630 1.1364628 1.1379485 1.1390678 1.1401527 1.1403050 1.1403702 1.1733061 1.2030864 1.2153904 1.2289099 1.2403785 1.2511665 1.2631739 1.2955427 1.3240471 1.3539058 1.3638829 1.3641711 1.3904356 1.4122927 1.4419779 1.4489949 1.4796448 1.5069670 1.5357608 1.5796041 1.5885270 1.6086817 1.6657297 1.6953525 1.7133072 1.7199336 1.7234822 1.7676128 1.7740999 1.7746883 1.8091384 1.8319025 1.8612936 1.8670553 1.9023833 1.9064593 1.9129833 1.9330332 1.9462108 1.9582854 1.9601082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1396 allocate HS 14.9 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1396 128 allocate hpanel 1.4 MB dimensions 1396 128 allocate spanelus 1.4 MB dimensions 1396 128 allocate slen 1.4 MB dimensions 1396 128 allocate x2 1.4 MB dimensions 1396 128 allocate legendre 17.7 MB dimensions 1396 13 128 allocate al,bl (row) 0.5 MB dimensions 1396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1396 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1396 4 allocate phsc 0.0 MB dimensions 1396 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 6045.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6477.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2949.103 Mflops Seclr4(Backtransform (CPU)) : 0.040 1778.295 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.00000 0.12500 70 MATRIX SIZE 1396 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945946 -3.2943882 -3.2939853 -3.2937349 -3.2888446 -3.2885980 -3.2883335 -3.2881335 -3.2812938 -3.2807248 -3.2806804 -3.2801686 -2.0543674 -2.0543329 -2.0543228 -2.0542130 -2.0542055 -2.0541913 -2.0541289 -2.0541248 -2.0541191 -2.0541020 -2.0540175 -2.0539979 -2.0536021 -2.0535758 -2.0534542 -2.0534386 -2.0532074 -2.0530700 -2.0530678 -2.0530006 -1.5161833 -1.5073940 -0.4596755 -0.4587380 -0.4572628 -0.4141083 -0.4112296 -0.4111021 -0.2804240 -0.2520516 -0.2446281 -0.2254779 0.1806015 0.1989835 0.2369927 0.2723513 0.2979204 0.3111293 0.3202153 0.3234896 0.3564182 0.3764765 0.3860410 0.4000864 0.4179672 0.4287343 0.4416252 0.4523005 0.4562413 0.4837221 0.4838191 0.5195989 0.5260761 0.5337521 0.5460033 0.5502745 0.5513707 0.5586891 0.5685284 0.6024500 0.6100042 0.6219309 0.6221606 0.6847523 0.7092833 0.7849992 0.8105168 0.8380710 0.8641321 0.8703727 0.8917964 0.8953062 0.9192731 0.9355386 0.9423578 0.9576074 0.9615816 0.9893198 1.0039031 1.0480720 1.0495407 1.0538796 1.1060628 1.1132318 1.1136162 1.1189450 1.1238159 1.1258378 1.1333955 1.1372392 1.1436767 1.1469422 1.1609410 1.1881143 1.2118264 1.2150246 1.2156588 1.2233813 1.2778814 1.3021906 1.3039085 1.3981560 1.4188558 1.4223839 1.4638046 1.4672346 1.4961536 1.5068409 1.5179209 1.5426382 1.5520088 1.5775696 1.5777571 1.6123847 1.6573138 1.6652618 1.6840166 1.6999351 1.7182433 1.7492836 1.7592394 1.7644007 1.7890537 1.8080500 1.8110932 1.8228842 1.8242550 1.8292285 1.8551043 1.9039340 1.9137783 1.9370831 1.9379448 1.9732633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5852.865 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6125.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2878.458 Mflops Seclr4(Backtransform (CPU)) : 0.040 1740.284 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.00000 0.25000 71 MATRIX SIZE 1381 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2946181 -3.2946172 -3.2939595 -3.2939585 -3.2886173 -3.2886162 -3.2881137 -3.2881093 -3.2813167 -3.2807019 -3.2806998 -3.2801471 -2.0543501 -2.0543382 -2.0543143 -2.0542364 -2.0542061 -2.0542049 -2.0541072 -2.0541054 -2.0540673 -2.0540660 -2.0539607 -2.0539509 -2.0535955 -2.0535280 -2.0534965 -2.0534442 -2.0531902 -2.0530950 -2.0530824 -2.0529576 -1.5165558 -1.5070402 -0.4598877 -0.4593674 -0.4590502 -0.4104183 -0.4089976 -0.4089960 -0.2938087 -0.2448127 -0.2443499 -0.2242391 0.1779987 0.2000145 0.2245526 0.2835901 0.2916630 0.3137877 0.3211073 0.3211105 0.3518963 0.3889455 0.3889486 0.3976027 0.4182249 0.4391797 0.4399482 0.4495245 0.4522355 0.4786347 0.4832440 0.5085101 0.5240636 0.5344517 0.5344609 0.5543219 0.5652779 0.5652779 0.5663383 0.5972231 0.6097576 0.6114729 0.6183304 0.7056806 0.7056828 0.7948206 0.7952248 0.8438011 0.8663262 0.8842527 0.9080449 0.9102656 0.9222696 0.9535854 0.9535872 0.9538616 0.9797906 1.0009489 1.0112624 1.0112637 1.0214343 1.0353056 1.0745794 1.1063966 1.1131223 1.1217277 1.1230302 1.1301998 1.1360360 1.1360376 1.1402487 1.1498940 1.1547288 1.1630745 1.1897058 1.2092036 1.2199863 1.2199876 1.3032488 1.3041730 1.3137113 1.3868317 1.4076309 1.4163602 1.5153663 1.5153672 1.5204304 1.5343606 1.5410844 1.5499837 1.5756159 1.5827523 1.6041867 1.6105376 1.6105395 1.6483242 1.6530542 1.7239188 1.7378492 1.7414249 1.7443907 1.7443923 1.7490489 1.7543188 1.7950793 1.8045325 1.8250666 1.8250686 1.8819148 1.9126010 1.9134526 1.9379415 1.9563867 1.9835088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.400 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2919.087 Mflops Seclr4(Backtransform (CPU)) : 0.030 2272.051 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.14286 0.00000 72 MATRIX SIZE 1376 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2942228 -3.2937629 -3.2937018 -3.2931264 -3.2894633 -3.2889864 -3.2888378 -3.2884742 -3.2811955 -3.2807621 -3.2806491 -3.2802555 -2.0543488 -2.0543199 -2.0542680 -2.0541965 -2.0541800 -2.0541714 -2.0541228 -2.0541156 -2.0541080 -2.0540949 -2.0540254 -2.0540147 -2.0535106 -2.0534836 -2.0534779 -2.0534430 -2.0531762 -2.0530531 -2.0530466 -2.0529783 -1.5147812 -1.5087210 -0.4682676 -0.4493731 -0.4419051 -0.4395084 -0.4144746 -0.4088482 -0.2738892 -0.2438613 -0.2414487 -0.2335619 0.1954386 0.2041644 0.2437237 0.2556001 0.3108196 0.3197348 0.3253018 0.3310410 0.3396523 0.3495740 0.3750406 0.3905294 0.4105369 0.4332578 0.4512601 0.4598069 0.4734465 0.4763184 0.5016435 0.5150732 0.5269616 0.5388720 0.5406466 0.5413377 0.5605599 0.5676800 0.5725913 0.6147419 0.6178549 0.6316484 0.6520756 0.6528379 0.7155408 0.7727476 0.7855547 0.8304634 0.8446947 0.8512904 0.8586528 0.8653122 0.8723380 0.8763826 0.9261453 0.9718191 0.9841438 1.0577573 1.0662984 1.0694765 1.0915194 1.1011379 1.1054642 1.1142338 1.1179473 1.1233333 1.1247886 1.1346193 1.1364053 1.1365342 1.1425120 1.1443866 1.1587096 1.1972705 1.1982671 1.2136866 1.2417799 1.2438028 1.2558097 1.3001535 1.3323942 1.3331056 1.3653084 1.3772468 1.4110488 1.4407777 1.4440910 1.4614752 1.4872016 1.5038223 1.5109305 1.5185660 1.5473902 1.6263537 1.6658374 1.6926036 1.6976993 1.7266833 1.7288653 1.7450504 1.7627857 1.7908172 1.8146423 1.8418468 1.8648295 1.8768285 1.8807212 1.9243015 1.9364144 1.9577941 1.9734337 1.9966554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1385 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1385 128 allocate hpanel 1.4 MB dimensions 1385 128 allocate spanelus 1.4 MB dimensions 1385 128 allocate slen 1.4 MB dimensions 1385 128 allocate x2 1.4 MB dimensions 1385 128 allocate legendre 17.6 MB dimensions 1385 13 128 allocate al,bl (row) 0.5 MB dimensions 1385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1385 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1385 4 allocate phsc 0.0 MB dimensions 1385 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5903.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6178.469 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.250 2833.858 Mflops Seclr4(Backtransform (CPU)) : 0.040 1762.369 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 0.87500 0.14286 0.12500 73 MATRIX SIZE 1385 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2943550 -3.2942947 -3.2937676 -3.2936916 -3.2888950 -3.2888169 -3.2884185 -3.2883579 -3.2812629 -3.2807104 -3.2806959 -3.2801960 -2.0543465 -2.0543249 -2.0542949 -2.0542089 -2.0541987 -2.0541797 -2.0541265 -2.0541190 -2.0541118 -2.0540893 -2.0540120 -2.0539984 -2.0535424 -2.0535389 -2.0534894 -2.0534518 -2.0531907 -2.0530682 -2.0530583 -2.0529831 -1.5157356 -1.5078158 -0.4644235 -0.4556544 -0.4504644 -0.4253378 -0.4123809 -0.4078749 -0.2785315 -0.2479115 -0.2412881 -0.2316029 0.1907561 0.2046007 0.2386502 0.2667198 0.3011546 0.3121118 0.3232054 0.3257460 0.3492503 0.3609291 0.3836137 0.3987619 0.4034072 0.4292403 0.4470276 0.4550055 0.4678974 0.4803641 0.4937961 0.5184955 0.5225928 0.5408716 0.5459793 0.5461522 0.5473881 0.5533095 0.5685873 0.6085896 0.6147432 0.6227364 0.6298060 0.6798066 0.7055253 0.7938022 0.8225613 0.8450475 0.8551099 0.8647687 0.8669834 0.8747077 0.8963986 0.9265650 0.9288535 0.9462236 0.9905743 1.0313236 1.0501331 1.0557016 1.0557072 1.0816206 1.0839096 1.0978864 1.1187117 1.1202013 1.1215739 1.1267637 1.1314291 1.1325743 1.1378744 1.1403060 1.1498228 1.1924718 1.2023759 1.2054758 1.2146234 1.2305887 1.2566934 1.3156079 1.3316956 1.3811802 1.4041313 1.4089346 1.4514076 1.4650335 1.4668450 1.4947772 1.5065466 1.5196503 1.5501505 1.5609767 1.6173395 1.6180179 1.6361154 1.6609522 1.6758512 1.7086392 1.7189071 1.7628835 1.7630140 1.7670459 1.7860827 1.8157842 1.8230262 1.8304418 1.8529948 1.8670864 1.8683939 1.9229049 1.9409365 1.9608777 1.9642998 1.9756645 1.9820823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 147 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5891.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6465.832 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2897.258 Mflops Seclr4(Backtransform (CPU)) : 0.040 1759.825 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.14286 0.25000 74 MATRIX SIZE 1384 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2945847 -3.2943197 -3.2939917 -3.2936683 -3.2889133 -3.2885906 -3.2883989 -3.2881358 -3.2812870 -3.2807311 -3.2806727 -3.2801749 -2.0543509 -2.0543072 -2.0542991 -2.0542068 -2.0541929 -2.0541883 -2.0541156 -2.0541128 -2.0541092 -2.0540809 -2.0540151 -2.0539983 -2.0535618 -2.0535219 -2.0534570 -2.0534439 -2.0531722 -2.0530721 -2.0530580 -2.0529835 -1.5160741 -1.5074998 -0.4592347 -0.4570839 -0.4567955 -0.4156576 -0.4117396 -0.4117309 -0.2891190 -0.2424108 -0.2416567 -0.2297493 0.1875200 0.2064978 0.2285944 0.2783220 0.2950867 0.3150929 0.3212705 0.3245393 0.3437525 0.3717853 0.3842439 0.4008728 0.4036644 0.4275929 0.4482007 0.4529997 0.4660215 0.4838035 0.4869547 0.5091735 0.5312129 0.5335738 0.5380983 0.5503822 0.5504400 0.5557038 0.5778342 0.6029200 0.6154961 0.6163176 0.6182980 0.6884341 0.7097572 0.7989936 0.8102995 0.8516187 0.8617444 0.8907351 0.8925637 0.8932584 0.8984256 0.9341476 0.9463185 0.9613704 0.9619946 1.0028456 1.0037746 1.0412395 1.0558394 1.0628278 1.0905269 1.1141502 1.1164986 1.1178885 1.1221713 1.1230282 1.1298521 1.1336399 1.1351756 1.1457627 1.1466064 1.1744681 1.1916902 1.2070395 1.2154523 1.2260537 1.2694635 1.3164087 1.3515546 1.3790572 1.3980808 1.4207990 1.4260122 1.4577370 1.4872681 1.5113809 1.5213543 1.5484879 1.5785782 1.5908580 1.6011554 1.6149643 1.6604156 1.6655209 1.6738385 1.7193574 1.7327491 1.7589737 1.7622640 1.7747703 1.7815328 1.7818794 1.7924844 1.8101925 1.8201263 1.8678589 1.8772450 1.8876709 1.9396840 1.9470385 1.9480603 1.9683003 1.9968413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1371 allocate HS 14.3 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1371 128 allocate hpanel 1.3 MB dimensions 1371 128 allocate spanelus 1.3 MB dimensions 1371 128 allocate slen 1.3 MB dimensions 1371 128 allocate x2 1.3 MB dimensions 1371 128 allocate legendre 17.4 MB dimensions 1371 13 128 allocate al,bl (row) 0.5 MB dimensions 1371 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1371 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1371 4 allocate phsc 0.0 MB dimensions 1371 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6135.685 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 5992.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 2887.381 Mflops Seclr4(Backtransform (CPU)) : 0.040 1679.929 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.28571 0.00000 75 MATRIX SIZE 1371 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2936129 -3.2933894 -3.2932179 -3.2929399 -3.2896641 -3.2893854 -3.2892816 -3.2890596 -3.2811106 -3.2807335 -3.2806835 -3.2803331 -2.0543526 -2.0543204 -2.0542646 -2.0541970 -2.0541681 -2.0541622 -2.0541160 -2.0541147 -2.0541110 -2.0540748 -2.0540428 -2.0540032 -2.0534997 -2.0534692 -2.0534529 -2.0534307 -2.0531656 -2.0530500 -2.0530426 -2.0529727 -1.5138094 -1.5096144 -0.4755318 -0.4568015 -0.4417581 -0.4288864 -0.4169766 -0.4052456 -0.2731763 -0.2473214 -0.2354771 -0.2328032 0.2037808 0.2232871 0.2316112 0.2468903 0.3181512 0.3205096 0.3311673 0.3316425 0.3368690 0.3403187 0.3680255 0.3710623 0.4203875 0.4427488 0.4506840 0.4671661 0.4730950 0.4920433 0.5072460 0.5150435 0.5156145 0.5278041 0.5282926 0.5337617 0.5578173 0.5769354 0.5856002 0.6192149 0.6339414 0.6346060 0.6521066 0.6564061 0.7123356 0.7357353 0.7930315 0.8043782 0.8306665 0.8395164 0.8642067 0.8719040 0.8841237 0.8955939 0.9106605 1.0079999 1.0328536 1.0381296 1.0406205 1.0742533 1.0749114 1.0809131 1.0839277 1.1202450 1.1222663 1.1290604 1.1310532 1.1318772 1.1334316 1.1450496 1.1528123 1.1601428 1.1741497 1.1807286 1.1944709 1.2118616 1.2438178 1.2472751 1.2609935 1.2724517 1.2965562 1.3365457 1.3535998 1.3887819 1.3945653 1.4108086 1.4181966 1.4453636 1.4782386 1.5137661 1.5295870 1.5612866 1.5974790 1.6043900 1.6258247 1.6346701 1.6721071 1.6813597 1.6851546 1.7824578 1.7998937 1.8293423 1.8364104 1.8531589 1.8536117 1.8924970 1.9259522 1.9351971 1.9678484 1.9735167 1.9910030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1377 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1377 128 allocate hpanel 1.3 MB dimensions 1377 128 allocate spanelus 1.3 MB dimensions 1377 128 allocate slen 1.3 MB dimensions 1377 128 allocate x2 1.3 MB dimensions 1377 128 allocate legendre 17.5 MB dimensions 1377 13 128 allocate al,bl (row) 0.5 MB dimensions 1377 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1377 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1377 4 allocate phsc 0.0 MB dimensions 1377 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 144 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5802.155 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6216.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2853.519 Mflops Seclr4(Backtransform (CPU)) : 0.040 1706.516 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.28571 0.12500 76 MATRIX SIZE 1377 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2942637 -3.2938571 -3.2934576 -3.2928737 -3.2897200 -3.2892242 -3.2887472 -3.2884271 -3.2811766 -3.2807947 -3.2806176 -3.2802721 -2.0543456 -2.0543152 -2.0542718 -2.0541846 -2.0541733 -2.0541603 -2.0541273 -2.0541101 -2.0541038 -2.0540945 -2.0540405 -2.0540042 -2.0534993 -2.0534795 -2.0534616 -2.0534442 -2.0531625 -2.0530627 -2.0530498 -2.0529680 -1.5144876 -1.5090056 -0.4668783 -0.4472928 -0.4412372 -0.4410155 -0.4164398 -0.4112942 -0.2748979 -0.2460218 -0.2379030 -0.2335275 0.2141381 0.2195577 0.2431386 0.2570485 0.3074434 0.3151827 0.3244049 0.3308978 0.3348037 0.3364457 0.3696693 0.3718053 0.4124164 0.4353284 0.4452050 0.4643535 0.4754057 0.4897687 0.5013673 0.5135249 0.5257221 0.5367259 0.5370946 0.5386768 0.5503362 0.5550364 0.5789108 0.6148344 0.6242696 0.6273723 0.6356080 0.6655655 0.7150611 0.7712181 0.7732986 0.8251307 0.8449894 0.8614801 0.8793550 0.8906055 0.9198920 0.9231549 0.9337195 0.9823963 0.9958691 1.0396699 1.0408860 1.0615632 1.0676393 1.0764247 1.0999002 1.1039115 1.1164188 1.1203141 1.1246592 1.1321817 1.1332262 1.1375840 1.1426358 1.1469065 1.1499285 1.1506335 1.1989873 1.2144697 1.2209447 1.2430296 1.2449299 1.2831957 1.3165722 1.3325320 1.3461614 1.4007836 1.4092860 1.4234650 1.4925310 1.4944960 1.5251706 1.5285662 1.5379505 1.5535327 1.5787278 1.6363914 1.6484067 1.6583183 1.6597315 1.7155352 1.7343855 1.7417292 1.7574188 1.7963141 1.7977541 1.8186928 1.8377584 1.8781197 1.8790297 1.9068008 1.9236225 1.9264073 1.9501304 1.9847286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1390 allocate HS 14.7 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1390 128 allocate hpanel 1.4 MB dimensions 1390 128 allocate spanelus 1.4 MB dimensions 1390 128 allocate slen 1.4 MB dimensions 1390 128 allocate x2 1.4 MB dimensions 1390 128 allocate legendre 17.6 MB dimensions 1390 13 128 allocate al,bl (row) 0.5 MB dimensions 1390 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1390 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1390 4 allocate phsc 0.0 MB dimensions 1390 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5968.042 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6245.626 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.230 2911.240 Mflops Seclr4(Backtransform (CPU)) : 0.040 1750.966 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.28571 0.25000 77 MATRIX SIZE 1390 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2944932 -3.2940836 -3.2934828 -3.2928513 -3.2897404 -3.2892045 -3.2885225 -3.2882063 -3.2812024 -3.2808163 -3.2805964 -3.2802512 -2.0543449 -2.0543222 -2.0542904 -2.0541969 -2.0541896 -2.0541761 -2.0541381 -2.0541286 -2.0541183 -2.0541092 -2.0540676 -2.0540225 -2.0535210 -2.0534745 -2.0534538 -2.0534475 -2.0531771 -2.0530734 -2.0530685 -2.0529824 -1.5147295 -1.5087946 -0.4584569 -0.4505812 -0.4483353 -0.4300352 -0.4192447 -0.4162452 -0.2800581 -0.2459640 -0.2359825 -0.2324773 0.2095994 0.2253974 0.2397375 0.2689184 0.3001303 0.3182615 0.3200137 0.3287797 0.3302911 0.3368653 0.3732155 0.3746325 0.4095504 0.4317794 0.4449013 0.4630172 0.4787405 0.4870303 0.4966868 0.5118007 0.5313250 0.5373653 0.5389254 0.5403675 0.5491909 0.5507719 0.5901482 0.6094668 0.6179690 0.6188435 0.6263895 0.6802929 0.7038276 0.7726729 0.7979604 0.8362891 0.8415033 0.8653241 0.8917602 0.9240384 0.9376458 0.9402764 0.9415225 0.9541729 0.9673605 1.0095209 1.0189919 1.0447532 1.0702039 1.0725077 1.1049277 1.1060365 1.1106625 1.1236932 1.1276189 1.1277120 1.1339392 1.1355691 1.1385438 1.1404609 1.1566458 1.1642763 1.1996210 1.2084337 1.2094234 1.2388025 1.2484695 1.2913776 1.3134091 1.3539778 1.3604540 1.3786394 1.3904152 1.4358166 1.4388625 1.5129124 1.5301841 1.5355350 1.5691731 1.5872256 1.6012705 1.6039618 1.6827638 1.6960968 1.7101390 1.7150634 1.7415427 1.7583922 1.7623557 1.7731189 1.7819574 1.8001607 1.8330637 1.8682288 1.8699061 1.8736167 1.8802675 1.9233685 1.9553071 1.9694312 1.9810803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1381 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.3 MB dimensions 1381 128 allocate hpanel 1.3 MB dimensions 1381 128 allocate spanelus 1.3 MB dimensions 1381 128 allocate slen 1.3 MB dimensions 1381 128 allocate x2 1.3 MB dimensions 1381 128 allocate legendre 17.5 MB dimensions 1381 13 128 allocate al,bl (row) 0.5 MB dimensions 1381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1381 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1381 4 allocate phsc 0.0 MB dimensions 1381 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6270.927 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.430 6125.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2878.458 Mflops Seclr4(Backtransform (CPU)) : 0.040 1692.605 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.75000 0.42857 0.00000 78 MATRIX SIZE 1381 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2934854 -3.2933424 -3.2921872 -3.2917610 -3.2908568 -3.2904556 -3.2892825 -3.2891652 -3.2809899 -3.2808542 -3.2805722 -3.2804453 -2.0543286 -2.0543189 -2.0542563 -2.0542118 -2.0541862 -2.0541500 -2.0541474 -2.0541124 -2.0541095 -2.0540987 -2.0540752 -2.0540750 -2.0534935 -2.0534872 -2.0534580 -2.0534445 -2.0531459 -2.0531045 -2.0530279 -2.0530094 -1.5124292 -1.5109317 -0.4765060 -0.4700481 -0.4317640 -0.4227198 -0.4173370 -0.4087875 -0.2696848 -0.2610322 -0.2279048 -0.2266502 0.2115058 0.2195797 0.2375400 0.2424023 0.3251309 0.3265812 0.3281619 0.3318524 0.3396857 0.3435883 0.3538885 0.3546828 0.4335665 0.4452843 0.4549105 0.4667936 0.4805811 0.4974661 0.5080499 0.5109412 0.5154285 0.5161820 0.5179395 0.5233818 0.5660412 0.5863921 0.6011519 0.6317875 0.6346194 0.6364670 0.6443735 0.6591101 0.6856277 0.6966372 0.8107275 0.8176500 0.8192301 0.8446540 0.8664246 0.8739149 0.8905540 0.9088013 0.9316495 0.9821103 1.0243916 1.0453033 1.0467433 1.0624774 1.0696551 1.0829492 1.0882225 1.0947534 1.1198358 1.1211645 1.1226575 1.1309002 1.1360409 1.1416298 1.1680195 1.1695461 1.1916137 1.2064958 1.2150663 1.2179688 1.2252837 1.2365782 1.2640798 1.2644841 1.2646973 1.2731662 1.3607322 1.3694808 1.3892616 1.4298985 1.4612599 1.4632816 1.4752322 1.4829154 1.5196227 1.5358417 1.5387876 1.5661488 1.6380383 1.6553300 1.6825826 1.6825949 1.7583529 1.7890392 1.8098762 1.8310790 1.8439870 1.8615426 1.8683510 1.8966235 1.8998038 1.9177105 1.9349445 1.9768723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1388 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1388 128 allocate hpanel 1.4 MB dimensions 1388 128 allocate spanelus 1.4 MB dimensions 1388 128 allocate slen 1.4 MB dimensions 1388 128 allocate x2 1.4 MB dimensions 1388 128 allocate legendre 17.6 MB dimensions 1388 13 128 allocate al,bl (row) 0.5 MB dimensions 1388 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1388 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1388 4 allocate phsc 0.0 MB dimensions 1388 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.150 5942.318 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6366.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2922.451 Mflops Seclr4(Backtransform (CPU)) : 0.030 2295.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 0.87500 0.42857 0.12500 79 MATRIX SIZE 1388 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2941334 -3.2939878 -3.2922525 -3.2916964 -3.2909180 -3.2903946 -3.2886447 -3.2885305 -3.2810543 -3.2809178 -3.2805068 -3.2803833 -2.0543243 -2.0543103 -2.0542486 -2.0541999 -2.0541805 -2.0541647 -2.0541445 -2.0541316 -2.0541253 -2.0541201 -2.0540846 -2.0540491 -2.0534901 -2.0534800 -2.0534696 -2.0534644 -2.0531499 -2.0531024 -2.0530304 -2.0530014 -1.5127018 -1.5107449 -0.4642421 -0.4555028 -0.4355342 -0.4303789 -0.4243636 -0.4197509 -0.2695839 -0.2600991 -0.2293152 -0.2279449 0.2359576 0.2374075 0.2462477 0.2483427 0.3064253 0.3111312 0.3197845 0.3243586 0.3359917 0.3380470 0.3486969 0.3556893 0.4245555 0.4362356 0.4476305 0.4627630 0.4792356 0.4952136 0.5109284 0.5155036 0.5245474 0.5257639 0.5264785 0.5275286 0.5679771 0.5760376 0.5857033 0.6040229 0.6253119 0.6265244 0.6503074 0.6682557 0.6973006 0.7135951 0.7627178 0.8036764 0.8483614 0.8802377 0.8997477 0.9108211 0.9331383 0.9348858 0.9558158 0.9784069 1.0292672 1.0362471 1.0470943 1.0611367 1.0672006 1.0732673 1.0777914 1.0954909 1.0999988 1.1069625 1.1166909 1.1244546 1.1329096 1.1391716 1.1420440 1.1514015 1.1706558 1.1789808 1.2109218 1.2265879 1.2310653 1.2369922 1.2458111 1.2462515 1.2645626 1.2751818 1.3137117 1.3582313 1.4239080 1.4534971 1.4567450 1.5058948 1.5112162 1.5227192 1.5407312 1.5773136 1.5821112 1.6121999 1.6501352 1.6533607 1.6764573 1.7204537 1.7471414 1.7472992 1.7738117 1.8000609 1.8037007 1.8157556 1.8534618 1.8718947 1.9049775 1.9090965 1.9299046 1.9420387 1.9981447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1387 allocate HS 14.7 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1387 128 allocate hpanel 1.4 MB dimensions 1387 128 allocate spanelus 1.4 MB dimensions 1387 128 allocate slen 1.4 MB dimensions 1387 128 allocate x2 1.4 MB dimensions 1387 128 allocate legendre 17.6 MB dimensions 1387 13 128 allocate al,bl (row) 0.5 MB dimensions 1387 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1387 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1387 4 allocate phsc 0.0 MB dimensions 1387 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 143 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6353.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.450 5929.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.240 2869.105 Mflops Seclr4(Backtransform (CPU)) : 0.040 1719.369 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.9 K= 1.00000 0.42857 0.25000 80 MATRIX SIZE 1387 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2943610 -3.2942153 -3.2922751 -3.2916737 -3.2909396 -3.2903728 -3.2884216 -3.2883075 -3.2810771 -3.2809392 -3.2804840 -3.2803594 -2.0543448 -2.0543136 -2.0542390 -2.0542061 -2.0541834 -2.0541479 -2.0541389 -2.0541294 -2.0541282 -2.0541225 -2.0540937 -2.0540236 -2.0535186 -2.0534915 -2.0534790 -2.0534573 -2.0531295 -2.0530995 -2.0530206 -2.0529834 -1.5128014 -1.5106828 -0.4541082 -0.4447673 -0.4409009 -0.4359923 -0.4297311 -0.4246893 -0.2708918 -0.2598168 -0.2295274 -0.2281824 0.2317389 0.2456163 0.2549993 0.2698206 0.2885669 0.2919756 0.3215742 0.3239168 0.3316447 0.3326719 0.3546210 0.3599487 0.4211997 0.4321284 0.4474080 0.4634880 0.4780365 0.4931259 0.5081678 0.5179210 0.5257082 0.5281187 0.5287354 0.5288259 0.5679488 0.5793839 0.5935640 0.6000781 0.6141445 0.6168056 0.6455040 0.6697740 0.7202241 0.7332659 0.7464757 0.7786850 0.8585349 0.9007254 0.9268814 0.9308811 0.9496917 0.9521588 0.9551373 0.9623198 1.0113611 1.0249368 1.0305953 1.0375535 1.0534842 1.0543794 1.0737883 1.0930745 1.1087531 1.1241498 1.1265159 1.1279123 1.1281560 1.1297297 1.1398251 1.1475125 1.1707348 1.1770989 1.2153805 1.2186604 1.2340630 1.2408955 1.2415826 1.2699229 1.2713990 1.2849817 1.3001152 1.3269854 1.3940265 1.4153181 1.4577798 1.5171671 1.5208915 1.5358749 1.5999783 1.6042643 1.6128534 1.6445372 1.6597098 1.7057882 1.7086431 1.7322794 1.7460414 1.7492072 1.7538267 1.7569531 1.7596393 1.7661926 1.8628690 1.8845233 1.8939347 1.9138486 1.9160900 1.9210308 1.9949967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1376 allocate HS 14.4 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1376 128 allocate hpanel 1.3 MB dimensions 1376 128 allocate spanelus 1.3 MB dimensions 1376 128 allocate slen 1.3 MB dimensions 1376 128 allocate x2 1.3 MB dimensions 1376 128 allocate legendre 17.5 MB dimensions 1376 13 128 allocate al,bl (row) 0.5 MB dimensions 1376 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1376 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1376 4 allocate phsc 0.0 MB dimensions 1376 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6203.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.410 6354.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.180 2943.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 2287.829 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.00000 0.00000 81 MATRIX SIZE 1376 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.2946197 -3.2946167 -3.2939568 -3.2939558 -3.2886163 -3.2886152 -3.2881137 -3.2881112 -3.2813172 -3.2807032 -3.2806998 -3.2801466 -2.0544015 -2.0543243 -2.0542446 -2.0542265 -2.0541722 -2.0541709 -2.0541357 -2.0541182 -2.0540797 -2.0540785 -2.0539621 -2.0539592 -2.0535875 -2.0535386 -2.0534519 -2.0533792 -2.0532129 -2.0530673 -2.0530405 -2.0530021 -1.5165528 -1.5070402 -0.4616347 -0.4594336 -0.4589840 -0.4104181 -0.4089940 -0.4089924 -0.2752460 -0.2625453 -0.2443832 -0.2242017 0.1744054 0.2063147 0.2388508 0.2731531 0.2911824 0.3045448 0.3197300 0.3197332 0.3594398 0.3905507 0.3905538 0.3976276 0.4246379 0.4324553 0.4374446 0.4512748 0.4533559 0.4757890 0.4837254 0.5057828 0.5281194 0.5344072 0.5344759 0.5501312 0.5543835 0.5676378 0.5676379 0.5972456 0.6093156 0.6165353 0.6193206 0.7019189 0.7019211 0.7815393 0.7987782 0.8334104 0.8643316 0.9219162 0.9225209 0.9340786 0.9361846 0.9455513 0.9631549 0.9789432 0.9789446 0.9794242 0.9794257 0.9995284 1.0028302 1.0119507 1.0745782 1.1034269 1.1073156 1.1232630 1.1233380 1.1272650 1.1379239 1.1379255 1.1481002 1.1496580 1.1550465 1.1610463 1.2155992 1.2177439 1.2221796 1.2221809 1.2719427 1.2877553 1.3019853 1.4371386 1.4603203 1.4826511 1.4827255 1.5062970 1.5128098 1.5344114 1.5420233 1.5637023 1.5637030 1.5833015 1.6044513 1.6150056 1.6150072 1.6478432 1.6579424 1.7086665 1.7086690 1.7175630 1.7262656 1.7407875 1.7602336 1.7833492 1.7833508 1.7911936 1.8059386 1.8179624 1.8361818 1.8840561 1.9161412 1.9314869 1.9412214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1384 allocate HS 14.6 MB allocate Z 7.3 MB allocate spanel 1.4 MB dimensions 1384 128 allocate hpanel 1.4 MB dimensions 1384 128 allocate spanelus 1.4 MB dimensions 1384 128 allocate slen 1.4 MB dimensions 1384 128 allocate x2 1.4 MB dimensions 1384 128 allocate legendre 17.6 MB dimensions 1384 13 128 allocate al,bl (row) 0.5 MB dimensions 1384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1384 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1384 4 allocate phsc 0.0 MB dimensions 1384 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 146 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6311.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6311.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.210 2921.202 Mflops Seclr4(Backtransform (CPU)) : 0.040 1747.854 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.14286 0.00000 82 MATRIX SIZE 1384 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2945850 -3.2943195 -3.2939919 -3.2936685 -3.2889139 -3.2885910 -3.2883987 -3.2881357 -3.2812865 -3.2807318 -3.2806724 -3.2801750 -2.0543529 -2.0543299 -2.0542740 -2.0542158 -2.0541921 -2.0541803 -2.0541289 -2.0541226 -2.0541071 -2.0541016 -2.0540044 -2.0539733 -2.0535678 -2.0535198 -2.0534418 -2.0534360 -2.0532079 -2.0530650 -2.0530373 -2.0529875 -1.5160712 -1.5074997 -0.4591450 -0.4584175 -0.4571463 -0.4155025 -0.4117861 -0.4117314 -0.2748912 -0.2558304 -0.2409189 -0.2306264 0.1858026 0.2127167 0.2420338 0.2678582 0.2943318 0.3062253 0.3199010 0.3241883 0.3512650 0.3731747 0.3850719 0.4008080 0.4009274 0.4263325 0.4473413 0.4546304 0.4671654 0.4836604 0.4848708 0.5072110 0.5318561 0.5335913 0.5371925 0.5482728 0.5505048 0.5569936 0.5667016 0.6036658 0.6131246 0.6192362 0.6274003 0.6769891 0.7114430 0.7967337 0.8122651 0.8538365 0.8585888 0.8850115 0.8991788 0.9026588 0.9132594 0.9361837 0.9626320 0.9663681 0.9789792 0.9819500 1.0022599 1.0097546 1.0529071 1.0610309 1.0775511 1.1157878 1.1163785 1.1164486 1.1259744 1.1267151 1.1311809 1.1343844 1.1377141 1.1467079 1.1470214 1.1714146 1.1879691 1.2136202 1.2138388 1.2233140 1.2595838 1.3036787 1.3410239 1.4197700 1.4403518 1.4554677 1.4614778 1.4725532 1.4792038 1.4922819 1.4928142 1.5695372 1.5743028 1.5820165 1.5885884 1.6131693 1.6480550 1.6699492 1.6793109 1.6854408 1.7123625 1.7488327 1.7582855 1.7649967 1.7653252 1.7855003 1.8101240 1.8110103 1.8289822 1.8626910 1.8796066 1.8846683 1.8998128 1.9285525 1.9357476 1.9402796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1378 allocate HS 14.5 MB allocate Z 7.2 MB allocate spanel 1.3 MB dimensions 1378 128 allocate hpanel 1.3 MB dimensions 1378 128 allocate spanelus 1.3 MB dimensions 1378 128 allocate slen 1.3 MB dimensions 1378 128 allocate x2 1.3 MB dimensions 1378 128 allocate legendre 17.5 MB dimensions 1378 13 128 allocate al,bl (row) 0.5 MB dimensions 1378 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1378 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 124 allocate YL 1.3 MB dimensions 15 1378 4 allocate phsc 0.0 MB dimensions 1378 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 145 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6230.148 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6230.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.200 2907.402 Mflops Seclr4(Backtransform (CPU)) : 0.040 1720.864 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.28571 0.00000 83 MATRIX SIZE 1378 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2944934 -3.2940836 -3.2934816 -3.2928502 -3.2897396 -3.2892039 -3.2885203 -3.2882067 -3.2811986 -3.2808166 -3.2805956 -3.2802504 -2.0543238 -2.0543126 -2.0542803 -2.0541718 -2.0541650 -2.0541620 -2.0541304 -2.0541217 -2.0541008 -2.0540792 -2.0540596 -2.0540198 -2.0535267 -2.0534563 -2.0534332 -2.0534325 -2.0531516 -2.0530932 -2.0530324 -2.0529792 -1.5147270 -1.5087941 -0.4582892 -0.4506339 -0.4495386 -0.4298400 -0.4192537 -0.4164634 -0.2733044 -0.2452467 -0.2418657 -0.2333905 0.2127046 0.2313581 0.2515422 0.2596884 0.2984163 0.3104733 0.3199392 0.3297618 0.3364078 0.3370473 0.3661096 0.3713519 0.4095612 0.4321080 0.4430298 0.4642448 0.4763500 0.4905667 0.4956208 0.5110955 0.5314097 0.5393614 0.5404677 0.5423459 0.5454373 0.5468665 0.5756441 0.6103356 0.6187839 0.6247502 0.6333736 0.6616684 0.7231346 0.7529780 0.7954578 0.8356111 0.8412352 0.8904059 0.9024116 0.9073465 0.9444101 0.9605047 0.9642807 0.9699687 0.9741391 0.9951874 1.0116432 1.0233296 1.0538431 1.0700866 1.1026173 1.1072293 1.1178764 1.1235616 1.1246340 1.1270486 1.1364026 1.1367372 1.1370177 1.1420585 1.1451822 1.1548853 1.2000597 1.2008593 1.2168414 1.2323707 1.2463744 1.3086430 1.3222989 1.3353057 1.3656977 1.3809057 1.4044754 1.4470046 1.4901967 1.5165288 1.5264752 1.5678132 1.5719065 1.5831972 1.5958664 1.6060867 1.6305181 1.6626363 1.7021999 1.7174927 1.7226509 1.7229394 1.7571478 1.7756090 1.7813245 1.7857498 1.8367293 1.8698216 1.8767371 1.8803772 1.9089243 1.9114211 1.9330585 1.9513253 1.9711738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1392 allocate HS 14.8 MB allocate Z 7.4 MB allocate spanel 1.4 MB dimensions 1392 128 allocate hpanel 1.4 MB dimensions 1392 128 allocate spanelus 1.4 MB dimensions 1392 128 allocate slen 1.4 MB dimensions 1392 128 allocate x2 1.4 MB dimensions 1392 128 allocate legendre 17.7 MB dimensions 1392 13 128 allocate al,bl (row) 0.5 MB dimensions 1392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.4 MB dimensions 15 1392 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 124 allocate YL 1.4 MB dimensions 15 1392 4 allocate phsc 0.0 MB dimensions 1392 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 142 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.140 6421.972 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.420 6421.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.220 2947.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 1719.677 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.8 K= 1.00000 0.42857 0.00000 84 MATRIX SIZE 1392 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2943607 -3.2942155 -3.2922756 -3.2916749 -3.2909409 -3.2903726 -3.2884207 -3.2883069 -3.2810759 -3.2809390 -3.2804863 -3.2803628 -2.0543501 -2.0543071 -2.0542576 -2.0542162 -2.0541798 -2.0541624 -2.0541592 -2.0541590 -2.0541272 -2.0541232 -2.0540939 -2.0540091 -2.0535150 -2.0534959 -2.0534626 -2.0534542 -2.0531550 -2.0531314 -2.0530324 -2.0530021 -1.5127996 -1.5106817 -0.4537911 -0.4440369 -0.4409395 -0.4373269 -0.4297542 -0.4252724 -0.2688951 -0.2595908 -0.2308030 -0.2282043 0.2389757 0.2528638 0.2605125 0.2670533 0.2865080 0.2972058 0.3152895 0.3186619 0.3323954 0.3389972 0.3415539 0.3543777 0.4214818 0.4336288 0.4435193 0.4600555 0.4785575 0.4928285 0.5133025 0.5178112 0.5281650 0.5288841 0.5290030 0.5312033 0.5657253 0.5695836 0.5876647 0.5946555 0.6148149 0.6175108 0.6490683 0.6904992 0.7098610 0.7133922 0.7390921 0.7753428 0.8600783 0.9143261 0.9474721 0.9529814 0.9653632 0.9804154 0.9816333 0.9832858 0.9897361 1.0153994 1.0156916 1.0197176 1.0562382 1.0633421 1.0666602 1.0706916 1.1049631 1.1105172 1.1193451 1.1271121 1.1280905 1.1303087 1.1320824 1.1357283 1.1703505 1.1771428 1.2109229 1.2181931 1.2334340 1.2401436 1.2528537 1.2648122 1.2655585 1.2750941 1.2830501 1.3271418 1.4474462 1.4525060 1.4714140 1.5099479 1.5720594 1.5726259 1.5893038 1.5951593 1.6033754 1.6094496 1.6381770 1.6751896 1.6914851 1.7091519 1.7212841 1.7312817 1.7347518 1.7430880 1.7549879 1.7697674 1.8752053 1.8758552 1.8886834 1.8888159 1.9092910 1.9176679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 84 ===> TOTAL CPU TIME: 3.2 (INIT = 0.2 + K-POINTS = 3.0) > SUM OF WALL CLOCK TIMES: 3.3 (INIT = 0.3 + K-POINTS = 3.0) Maximum WALL clock time: 255.940781116486 Maximum CPU time: 254.150000000000