PuCoGa5( PRL 100, 075403 2008 A.Hiess ) 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.50 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 4 0.12502 0.00000 0.00000 0.00000 0.12502 0.00000 0.00000 0.00000 0.07799 7.99849 0.00000 0.00000 0.00000 7.99849 0.00000 0.00000 0.00000 12.82158 :E2_0001: E( 2)= 0.3000 APW+lo :E2_0001: E( 2)= -7.0165 E(BOTTOM)= -7.021 E(TOP)= -7.012 LOCAL ORBITAL :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.8015 E(BOTTOM)= -3.078 E(TOP)= -2.525 LOCAL ORBITAL :E1_0001: E( 1)= -0.7440 E(BOTTOM)= -1.430 E(TOP)= -0.058 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6475 E(BOTTOM)= 0.395 E(TOP)= 0.900 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.553113E+00 0.299703E+00 -0.134525E-01 -0.296560E+00 0.360092E-01 6 6 6 1 0.201953E+00 -0.288518E+00 -0.275508E+00 -0.398711E+00 0.128006E+00 4 4 4 2 -0.474618E+00 -0.750585E-02 0.124790E+00 0.339113E+00 0.244718E-01 3 3 3 3 -0.142167E+00 0.147458E+00 0.548816E+00 0.556537E+00 0.626170E+00 1 1 1 4 0.754397E+00 0.956966E+00 -0.529985E-01 -0.279320E+00 0.393450E-02 0 0 0 5 0.860041E+00 0.151297E+01 -0.354655E-01 -0.248423E+00 0.133546E-02 0 0 0 6 0.942568E+00 0.208150E+01 -0.272219E-01 -0.229854E+00 0.668980E-03 0 0 0 7 0.101458E+01 0.267875E+01 -0.220569E-01 -0.215923E+00 0.386987E-03 0 0 0 8 0.107994E+01 0.330773E+01 -0.184569E-01 -0.204668E+00 0.243528E-03 0 0 0 9 0.114051E+01 0.396879E+01 -0.157914E-01 -0.195213E+00 0.162353E-03 0 0 0 10 0.119738E+01 0.466140E+01 -0.137367E-01 -0.187070E+00 0.112991E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.124986E+00 0.181251E+00 0.277515E+00 -0.169085E+00 0 5 0 1 -0.108908E+00 -0.600186E+00 0.913658E+00 0.145248E+00 0 5 0 2 0.107704E-01 -0.315941E-01 0.127428E-01 -0.827337E-02 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.12713 5.22703 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20833 0.00000 0.92195 LO COEFFICIENT: l,A,B,C 1 0.96729 0.70904 0.00000 LO COEFFICIENT: l,A,B,C 1 0.35744 0.00000 0.66281 LO COEFFICIENT: l,A,B,C 2 0.85939 3.26855 0.00000 LO COEFFICIENT: l,A,B,C 2 0.02268 0.00000 0.99945 LO COEFFICIENT: l,A,B,C 3 0.97963 0.25377 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 = 36 :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -6.3335 E(BOTTOM)= -6.339 E(TOP)= -6.328 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.6390 E(BOTTOM)= -3.658 E(TOP)= -3.620 LOCAL ORBITAL :E2_0002: E( 2)= 0.5075 E(BOTTOM)= 0.305 E(TOP)= 0.710 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.451827E+00 0.113708E+00 0.131805E+00 0.332561E+00 0.268441E-01 3 3 3 1 0.547785E+00 0.108182E+00 -0.969113E-01 -0.320810E+00 0.156189E-01 2 2 2 2 0.148485E+00 -0.118099E+00 -0.700830E+00 -0.555660E+00 0.113540E+01 0 0 0 3 0.730278E+00 0.752090E+00 -0.579760E-01 -0.285984E+00 0.447333E-02 0 0 0 4 0.831057E+00 0.123773E+01 -0.402844E-01 -0.258830E+00 0.173425E-02 0 0 0 5 0.914353E+00 0.175920E+01 -0.309218E-01 -0.240208E+00 0.876468E-03 0 0 0 6 0.988453E+00 0.232136E+01 -0.249070E-01 -0.225656E+00 0.501746E-03 0 0 0 7 0.105634E+01 0.292356E+01 -0.206906E-01 -0.213678E+00 0.310834E-03 0 0 0 8 0.111957E+01 0.356421E+01 -0.175735E-01 -0.203521E+00 0.203779E-03 0 0 0 9 0.117907E+01 0.424158E+01 -0.151818E-01 -0.194735E+00 0.139521E-03 0 0 0 10 0.123549E+01 0.495403E+01 -0.132947E-01 -0.187023E+00 0.988971E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.146025E-01 -0.315108E-01 0.114748E-01 -0.994924E-02 0 2 0 1 -0.311633E-01 0.514847E-01 0.484490E-01 -0.353437E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87189 2.98885 0.00000 LO COEFFICIENT: l,A,B,C 0 0.03229 0.00000 0.99911 LO COEFFICIENT: l,A,B,C 1 0.81676 4.61670 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05664 0.00000 0.99565 LO COEFFICIENT: l,A,B,C 2 0.97545 0.20667 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 = 36 :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -6.2895 E(BOTTOM)= -6.301 E(TOP)= -6.278 LOCAL ORBITAL :E2_0003: E( 2)= -0.4620 E(BOTTOM)= -0.592 E(TOP)= -0.332 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.455257E+00 0.299758E+00 0.152642E+00 0.361703E+00 0.256461E-01 3 3 3 1 0.600290E+00 0.131882E-01 -0.109868E+00 -0.352960E+00 0.131041E-01 2 2 2 2 0.115276E+00 -0.120650E+00 -0.879638E+00 -0.905232E+00 0.114250E+01 0 0 0 3 0.860533E+00 0.965244E+00 -0.575915E-01 -0.309123E+00 0.315438E-02 0 0 0 4 0.988091E+00 0.163753E+01 -0.389957E-01 -0.277577E+00 0.114969E-02 0 0 0 5 0.109086E+01 0.235150E+01 -0.296174E-01 -0.256728E+00 0.566177E-03 0 0 0 6 0.118129E+01 0.311762E+01 -0.237208E-01 -0.240714E+00 0.319508E-03 0 0 0 7 0.126365E+01 0.393629E+01 -0.196376E-01 -0.227666E+00 0.196197E-03 0 0 0 8 0.134008E+01 0.480591E+01 -0.166420E-01 -0.216674E+00 0.127881E-03 0 0 0 9 0.141184E+01 0.572450E+01 -0.143553E-01 -0.207208E+00 0.872082E-04 0 0 0 10 0.147978E+01 0.669002E+01 -0.125575E-01 -0.198924E+00 0.616425E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.233511E-01 0.529993E-01 0.230908E-01 -0.136684E-01 0 1 0 2 -0.460631E+00 -0.507366E+00 0.711084E+00 0.750578E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.90235 2.69129 0.00000 LO COEFFICIENT: l,A,B,C 1 0.84783 4.63229 0.00000 LO COEFFICIENT: l,A,B,C 1 0.03884 0.00000 0.99835 LO COEFFICIENT: l,A,B,C 2 0.99033 0.12978 0.00000 LO COEFFICIENT: l,A,B,C 2 0.83961 0.00000 0.21012 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 = 36 :E1_0004: E( 1)= 0.3000 APW+lo :E1_0004: E( 1)= -6.3050 E(BOTTOM)= -6.317 E(TOP)= -6.293 LOCAL ORBITAL :E2_0004: E( 2)= -0.4780 E(BOTTOM)= -0.608 E(TOP)= -0.348 APW+lo :E2_0004: E( 2)= 0.3000 LOCAL ORBITAL :E0_0004: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.452503E+00 0.307276E+00 0.153191E+00 0.360995E+00 0.258408E-01 3 3 3 1 0.598223E+00 0.552596E-02 -0.110252E+00 -0.352776E+00 0.131961E-01 2 2 2 2 0.115746E+00 -0.120646E+00 -0.878723E+00 -0.902530E+00 0.114093E+01 0 0 0 3 0.859335E+00 0.957917E+00 -0.577353E-01 -0.309223E+00 0.317228E-02 0 0 0 4 0.987224E+00 0.163064E+01 -0.390600E-01 -0.277655E+00 0.115401E-02 0 0 0 5 0.109017E+01 0.234494E+01 -0.296543E-01 -0.256791E+00 0.567796E-03 0 0 0 6 0.118072E+01 0.311133E+01 -0.237444E-01 -0.240767E+00 0.320242E-03 0 0 0 7 0.126316E+01 0.393023E+01 -0.196537E-01 -0.227709E+00 0.196571E-03 0 0 0 8 0.133966E+01 0.480007E+01 -0.166535E-01 -0.216710E+00 0.128088E-03 0 0 0 9 0.141147E+01 0.571885E+01 -0.143638E-01 -0.207239E+00 0.873299E-04 0 0 0 10 0.147945E+01 0.668455E+01 -0.125640E-01 -0.198951E+00 0.617175E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.238491E-01 0.520855E-01 0.224374E-01 -0.136029E-01 0 1 0 2 -0.467190E+00 -0.506528E+00 0.702146E+00 0.759540E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.90334 2.66831 0.00000 LO COEFFICIENT: l,A,B,C 1 0.84864 4.60473 0.00000 LO COEFFICIENT: l,A,B,C 1 0.03980 0.00000 0.99832 LO COEFFICIENT: l,A,B,C 2 0.99025 0.13044 0.00000 LO COEFFICIENT: l,A,B,C 2 0.84236 0.00000 0.20870 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 = 109 CPTIME ATPAR = 0.8 R-MT= 2.5000000 2.4600000 2.1800000 2.1800000 FRACTIONAL VOLUME WITHIN MT= 0.0797906 0.0760216 0.0529055 0.0529055 ONE/UNIT CELL VOLUME= 0.121911002E-02 LATTICE CONSTANTS ARE: 7.99849 7.99849 12.82158 alloc Warp 0.7 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01258 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.02359 2. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.02359 K= -1 0 0 IND= 4 1. WAVE= -1 0 0 TAUP= 1.00000 WARPING= -0.02752 2. WAVE= 1 0 0 TAUP= 1.00000 WARPING= -0.02752 3. WAVE= 0 1 0 TAUP= 1.00000 WARPING= -0.02752 4. WAVE= 0 -1 0 TAUP= 1.00000 WARPING= -0.02752 K= -1 0 -1 IND= 8 1. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01291 2. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.01291 3. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.01291 4. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01291 5. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01291 6. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.01291 7. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.01291 8. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01291 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00778 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00778 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01737 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01737 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= 0.01737 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= 0.01737 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.01549 2. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.01549 3. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.01549 4. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.01549 5. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.01549 6. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.01549 7. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.01549 8. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.01549 K= -1 0 -2 IND= 8 1. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.00092 2. WAVE= 1 0 -2 TAUP= 1.00000 WARPING= -0.00092 3. WAVE= 0 1 -2 TAUP= 1.00000 WARPING= -0.00092 4. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.00092 5. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.00092 6. WAVE= -1 0 2 TAUP= 1.00000 WARPING= -0.00092 7. WAVE= 0 -1 2 TAUP= 1.00000 WARPING= -0.00092 8. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.00092 Matrix size 1278 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1278 128 allocate hpanel 1.2 MB dimensions 1278 128 allocate spanelus 1.2 MB dimensions 1278 128 allocate slen 1.2 MB dimensions 1278 128 allocate x2 1.2 MB dimensions 1278 128 allocate legendre 16.2 MB dimensions 1278 13 128 allocate al,bl (row) 0.4 MB dimensions 1278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1278 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) 123 allocate YL 1.2 MB dimensions 15 1278 4 allocate phsc 0.0 MB dimensions 1278 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 165 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6325.263 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2319.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.900 1464.798 Mflops Seclr4(Backtransform (CPU)) : 0.080 842.162 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.4, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.03571 0.05556 1 MATRIX SIZE 1278 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188770 -7.0188769 -7.0133481 -7.0114115 -6.3327228 -6.3081594 -6.3081577 -6.3081090 -6.3081074 -6.3022502 -6.3022299 -6.3016255 -6.3016088 -6.2993677 -6.2993660 -6.2992618 -6.2992601 -6.2906881 -6.2864548 -6.2864547 -3.6383709 -3.6383709 -3.6303050 -2.7580239 -0.7893720 -0.7710289 -0.7708836 -0.4701200 -0.4650020 -0.4634127 -0.4615999 -0.4612910 -0.4596643 -0.4595193 -0.4571145 -0.4529313 -0.4529142 -0.4515973 -0.4514593 -0.4459314 -0.4458260 -0.4451408 -0.4426787 -0.4426474 -0.4385287 -0.4376437 -0.4363092 -0.4354214 -0.4334514 -0.4314783 -0.4307451 -0.4306616 -0.1500884 0.0962847 0.1475028 0.2604009 0.4314815 0.4395042 0.4605417 0.4764878 0.4896667 0.4975606 0.5263885 0.5280299 0.6127977 0.6183856 0.6186430 0.6600626 0.6745702 0.6748931 0.6900836 0.6913879 0.7297956 0.7309404 0.7518771 0.8194047 0.8279300 0.8878395 0.9041628 0.9087754 1.0077378 1.0283645 1.0550959 1.0954356 1.1161605 1.1181566 1.2231511 1.2976976 1.3350212 1.3386357 1.3684644 1.3958849 1.4337676 1.4369933 1.4486944 1.4701032 1.4950217 1.7409902 1.7699902 1.7738077 1.8365264 1.8503514 1.8942407 1.9637910 2.0004443 2.0160816 2.1075283 2.1582073 2.1840588 2.2205344 2.2883022 2.3231359 2.3444733 2.3540270 2.4311735 2.4602632 2.4611386 2.4826586 2.5088022 2.5181917 2.5484333 2.5576648 2.5750103 2.5987339 2.6047362 2.6846122 2.7196220 2.7231033 2.7671105 2.7709573 2.8365148 2.8767414 2.8985434 2.9099514 2.9233465 2.9329033 2.9563510 3.0001168 3.0083150 3.0189805 3.0229338 3.0445943 3.0623210 3.0641019 3.0912636 3.1100222 3.1143689 3.1531572 3.1581770 3.1653530 3.1754325 3.1986514 3.2019653 3.2280516 3.2547044 3.2754036 3.2899834 3.3358053 3.3570661 3.3797002 3.4213954 3.4384469 3.4558664 3.4618734 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 164 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5314.543 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2328.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 1067.013 Mflops Seclr4(Backtransform (CPU)) : 0.080 833.133 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.03571 0.03571 0.16667 2 MATRIX SIZE 1275 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133480 -7.0114115 -6.3327228 -6.3081591 -6.3081575 -6.3081091 -6.3081074 -6.3022505 -6.3022297 -6.3016252 -6.3016085 -6.2993675 -6.2993659 -6.2992619 -6.2992601 -6.2906881 -6.2864548 -6.2864548 -3.6383709 -3.6383709 -3.6303050 -2.7580241 -0.7895068 -0.7710251 -0.7708801 -0.4697987 -0.4649133 -0.4630490 -0.4616959 -0.4610720 -0.4608775 -0.4607480 -0.4573884 -0.4520597 -0.4519559 -0.4513425 -0.4512848 -0.4459486 -0.4457069 -0.4456771 -0.4421843 -0.4421374 -0.4385326 -0.4376471 -0.4359652 -0.4355478 -0.4354090 -0.4311342 -0.4311118 -0.4297711 -0.1427150 0.0482693 0.2006634 0.2620229 0.4298533 0.4410171 0.4612867 0.4649640 0.4846648 0.4884184 0.5277708 0.5459358 0.5925870 0.6142935 0.6155571 0.6596884 0.6642714 0.6651869 0.7016575 0.7117190 0.7209929 0.7242620 0.7753416 0.8217805 0.8332362 0.8936353 0.9041871 0.9586776 0.9960411 1.0109919 1.0278148 1.0656978 1.1356731 1.1379699 1.1609668 1.2522709 1.2869887 1.3476117 1.4096281 1.4245635 1.4326728 1.4764284 1.4859740 1.5241676 1.5331974 1.6899579 1.7090826 1.7297849 1.8467879 1.9001340 1.9277650 1.9620034 1.9627405 2.0637157 2.1354691 2.1459737 2.1543345 2.1844521 2.2405587 2.3174165 2.3297133 2.3500877 2.4092493 2.4224987 2.4408654 2.4542189 2.4854704 2.5416813 2.5419314 2.6024452 2.6077999 2.6647700 2.6822070 2.6851611 2.6986166 2.7766738 2.7808417 2.7991501 2.8276282 2.8427928 2.8846890 2.9180683 2.9250505 2.9490385 2.9497639 2.9622371 2.9960368 3.0025066 3.0175161 3.0278287 3.0379817 3.0467037 3.0527125 3.0828467 3.1248548 3.1449864 3.1469903 3.1745840 3.2110556 3.2237587 3.2390061 3.2609725 3.2885501 3.2916531 3.3060517 3.3295307 3.3594504 3.4229738 3.4394900 3.4577690 3.4908965 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1282 allocate HS 12.5 MB allocate Z 6.3 MB allocate spanel 1.3 MB dimensions 1282 128 allocate hpanel 1.3 MB dimensions 1282 128 allocate spanelus 1.3 MB dimensions 1282 128 allocate slen 1.3 MB dimensions 1282 128 allocate x2 1.3 MB dimensions 1282 128 allocate legendre 16.3 MB dimensions 1282 13 128 allocate al,bl (row) 0.4 MB dimensions 1282 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1282 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.3 MB dimensions 15 1282 4 allocate phsc 0.0 MB dimensions 1282 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 164 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5852.772 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2449.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 1185.371 Mflops Seclr4(Backtransform (CPU)) : 0.090 748.716 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.4 K= 0.03571 0.03571 0.27778 3 MATRIX SIZE 1282 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192342 -7.0188771 -7.0188769 -7.0133480 -7.0114116 -6.3327228 -6.3081589 -6.3081573 -6.3081097 -6.3081078 -6.3022503 -6.3022307 -6.3016244 -6.3016091 -6.2993673 -6.2993659 -6.2992623 -6.2992605 -6.2906883 -6.2864550 -6.2864548 -3.6383709 -3.6383709 -3.6303051 -2.7580244 -0.7897130 -0.7710195 -0.7708749 -0.4692662 -0.4647689 -0.4624936 -0.4622570 -0.4621053 -0.4618543 -0.4607060 -0.4578463 -0.4525670 -0.4524740 -0.4494959 -0.4494377 -0.4464538 -0.4459740 -0.4454874 -0.4415023 -0.4414283 -0.4385394 -0.4376762 -0.4375263 -0.4355235 -0.4353634 -0.4317947 -0.4317659 -0.4285398 -0.1284265 0.0045656 0.2541148 0.2646738 0.4234811 0.4431055 0.4568966 0.4588431 0.4740590 0.4809078 0.5274067 0.5629695 0.5651823 0.6078863 0.6113085 0.6578343 0.6587502 0.6616775 0.7000153 0.7141830 0.7320403 0.7335851 0.8082839 0.8339096 0.8443603 0.9006941 0.9009461 0.9717380 0.9903140 1.0114966 1.0288710 1.0412256 1.0693181 1.1357749 1.1514702 1.2378521 1.2663138 1.3235006 1.3943121 1.4514021 1.5032751 1.5094418 1.5282118 1.5628985 1.5635930 1.6702950 1.6908600 1.7274059 1.8548909 1.8640138 1.8784884 1.9762945 2.0214016 2.0337097 2.0896112 2.1013024 2.1712085 2.2194882 2.2424607 2.2498534 2.3189330 2.3387592 2.3442251 2.3498970 2.4672345 2.5043375 2.5314002 2.5482111 2.5847518 2.6279016 2.6288156 2.6537450 2.6684378 2.7208121 2.7349782 2.7574074 2.7860570 2.7993888 2.8320523 2.8496257 2.8621193 2.8878829 2.9182383 2.9410158 2.9612256 2.9741345 2.9848518 2.9961220 3.0153522 3.0280733 3.0421657 3.0517593 3.0535738 3.0642787 3.1250182 3.1520743 3.1717910 3.1815527 3.2039439 3.2118563 3.2773504 3.2915834 3.2977654 3.3368805 3.3511268 3.3560284 3.4070269 3.4121492 3.4290251 3.4338133 3.4835344 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1279 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1279 128 allocate hpanel 1.2 MB dimensions 1279 128 allocate spanelus 1.2 MB dimensions 1279 128 allocate slen 1.2 MB dimensions 1279 128 allocate x2 1.2 MB dimensions 1279 128 allocate legendre 16.2 MB dimensions 1279 13 128 allocate al,bl (row) 0.4 MB dimensions 1279 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1279 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1279 4 allocate phsc 0.0 MB dimensions 1279 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 166 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 2404.874 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.240 934.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 840.257 Mflops Seclr4(Backtransform (CPU)) : 0.150 452.583 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.1, HORB = 0.0, DIAG = 6.0 K= 0.03571 0.03571 0.38889 4 MATRIX SIZE 1279 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192342 -7.0188771 -7.0188771 -7.0133479 -7.0114116 -6.3327228 -6.3081588 -6.3081573 -6.3081098 -6.3081081 -6.3022501 -6.3022309 -6.3016243 -6.3016094 -6.2993674 -6.2993659 -6.2992624 -6.2992606 -6.2906884 -6.2864550 -6.2864550 -3.6383709 -3.6383709 -3.6303051 -2.7580247 -0.7898939 -0.7710144 -0.7708702 -0.4687598 -0.4646284 -0.4631958 -0.4630693 -0.4620087 -0.4619562 -0.4604278 -0.4582399 -0.4529904 -0.4529067 -0.4480309 -0.4479577 -0.4471029 -0.4459925 -0.4452212 -0.4409528 -0.4408633 -0.4390767 -0.4385513 -0.4376514 -0.4354083 -0.4350873 -0.4324502 -0.4324191 -0.4277716 -0.1088572 -0.0327842 0.2672008 0.3037730 0.4148020 0.4325343 0.4512820 0.4577125 0.4674789 0.4731876 0.5271171 0.5470236 0.5735951 0.6029043 0.6080486 0.6559885 0.6563085 0.6611966 0.6969590 0.7106831 0.7408973 0.7505646 0.8481775 0.8491184 0.8634425 0.8886738 0.9029093 0.9471845 0.9756856 0.9964525 1.0246223 1.0280079 1.0944630 1.1054882 1.1209954 1.2548321 1.2898969 1.2935042 1.3824362 1.4216501 1.5207744 1.5317688 1.5583747 1.5674461 1.6082588 1.7175755 1.7542471 1.7786763 1.7855192 1.8279532 1.8923486 1.9278183 1.9586960 1.9731919 2.0974889 2.1234381 2.1505260 2.1528432 2.2870211 2.2873869 2.2986752 2.3131208 2.3527781 2.3839577 2.4834705 2.4882237 2.5224816 2.5250396 2.5974469 2.6242781 2.6568061 2.6822803 2.6953168 2.7252871 2.7378049 2.7535625 2.7777101 2.7967069 2.8235088 2.8355470 2.8493467 2.8911614 2.8919752 2.9185533 2.9508363 2.9564810 2.9855593 2.9899714 2.9999583 3.0339624 3.0498477 3.0597380 3.1090161 3.1095306 3.1439289 3.1582246 3.1812294 3.2089035 3.2293537 3.2789295 3.2820433 3.3237043 3.3342587 3.3413679 3.3521902 3.3628664 3.3934906 3.4131164 3.4333113 3.4394043 3.4654389 3.4666786 3.4898660 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1281 allocate HS 12.5 MB allocate Z 6.3 MB allocate spanel 1.3 MB dimensions 1281 128 allocate hpanel 1.3 MB dimensions 1281 128 allocate spanelus 1.3 MB dimensions 1281 128 allocate slen 1.3 MB dimensions 1281 128 allocate x2 1.3 MB dimensions 1281 128 allocate legendre 16.3 MB dimensions 1281 13 128 allocate al,bl (row) 0.4 MB dimensions 1281 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1281 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.3 MB dimensions 15 1281 4 allocate phsc 0.0 MB dimensions 1281 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 4.5 Wall Time for VxV (hns) : 0.1 167 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 3892.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.280 921.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 844.205 Mflops Seclr4(Backtransform (CPU)) : 0.110 622.819 Mflops TIME HAMILT (CPU) = 1.0, HNS = 4.9, HORB = 0.0, DIAG = 5.9 K= 0.03571 0.03571 0.50000 5 MATRIX SIZE 1281 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -7.0192344 -7.0188772 -7.0188772 -7.0133479 -7.0114116 -6.3327228 -6.3081588 -6.3081571 -6.3081099 -6.3081082 -6.3022504 -6.3022307 -6.3016247 -6.3016095 -6.2993674 -6.2993657 -6.2992625 -6.2992608 -6.2906887 -6.2864550 -6.2864550 -3.6383709 -3.6383709 -3.6303052 -2.7580248 -0.7899652 -0.7710124 -0.7708684 -0.4685529 -0.4645693 -0.4635263 -0.4634023 -0.4620736 -0.4617415 -0.4603416 -0.4583761 -0.4531501 -0.4530712 -0.4475838 -0.4473864 -0.4472457 -0.4460025 -0.4450890 -0.4407491 -0.4406536 -0.4396679 -0.4385551 -0.4376505 -0.4353974 -0.4349551 -0.4327352 -0.4327037 -0.4275116 -0.0944839 -0.0531040 0.2682579 0.3309912 0.4110504 0.4134371 0.4520669 0.4608669 0.4657985 0.4681285 0.5270100 0.5418239 0.5771462 0.6011085 0.6068659 0.6554191 0.6556276 0.6611321 0.6959794 0.7095782 0.7442377 0.7571014 0.8589881 0.8758103 0.8779262 0.8782585 0.9017953 0.9283641 0.9593864 0.9760867 1.0365568 1.0530688 1.0611653 1.0692472 1.1919419 1.2080725 1.2935247 1.3113056 1.3779065 1.4101439 1.5022638 1.5106431 1.5707982 1.5888037 1.6919393 1.7041476 1.7640525 1.8097758 1.8151805 1.8177610 1.8907538 1.8972896 1.9032559 1.9253682 2.0865784 2.1016580 2.1600117 2.1770985 2.2602653 2.2603009 2.3137568 2.3580247 2.3786800 2.4313668 2.4544060 2.4868651 2.5011775 2.5169155 2.5597448 2.6272395 2.6584719 2.6669810 2.7154068 2.7209085 2.7666118 2.7877472 2.7930555 2.7960852 2.8216539 2.8416423 2.8678291 2.8784633 2.8886967 2.8940540 2.9145864 2.9520021 2.9695889 2.9733488 2.9782590 3.0185864 3.0306371 3.0647724 3.1107914 3.1764649 3.1802378 3.2075330 3.2080480 3.2534897 3.2631457 3.2712438 3.2829552 3.3149192 3.3370721 3.3578528 3.3733621 3.3739337 3.4005297 3.4064787 3.4184693 3.4188307 3.4193695 3.4291793 3.4348054 3.4857680 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1283 allocate HS 12.6 MB allocate Z 6.3 MB allocate spanel 1.3 MB dimensions 1283 128 allocate hpanel 1.3 MB dimensions 1283 128 allocate spanelus 1.3 MB dimensions 1283 128 allocate slen 1.3 MB dimensions 1283 128 allocate x2 1.3 MB dimensions 1283 128 allocate legendre 16.3 MB dimensions 1283 13 128 allocate al,bl (row) 0.4 MB dimensions 1283 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.3 MB dimensions 15 1283 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.3 MB dimensions 15 1283 4 allocate phsc 0.0 MB dimensions 1283 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 165 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5415.211 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.900 728.252 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.920 964.353 Mflops Seclr4(Backtransform (CPU)) : 0.110 617.283 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.4, HORB = 0.0, DIAG = 6.1 K= 0.03571 0.10714 0.05556 6 MATRIX SIZE 1283 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188770 -7.0188769 -7.0133480 -7.0114116 -6.3327247 -6.3081608 -6.3081559 -6.3081109 -6.3081060 -6.3022514 -6.3022321 -6.3016242 -6.3016086 -6.2993677 -6.2993594 -6.2992676 -6.2992602 -6.2906882 -6.2864551 -6.2864549 -3.6383724 -3.6383709 -3.6303045 -2.7579996 -0.7891445 -0.7730595 -0.7709701 -0.4697882 -0.4643828 -0.4634717 -0.4611036 -0.4607977 -0.4597655 -0.4593399 -0.4569079 -0.4528096 -0.4525052 -0.4521233 -0.4515661 -0.4462078 -0.4460469 -0.4447871 -0.4427778 -0.4424725 -0.4392357 -0.4383601 -0.4361842 -0.4348957 -0.4336573 -0.4316179 -0.4308375 -0.4306076 -0.1426181 0.1020019 0.1524885 0.2471128 0.4086041 0.4396561 0.4420870 0.4761013 0.4902407 0.5130407 0.5322289 0.5376478 0.6014211 0.6143810 0.6176477 0.6569349 0.6683008 0.6779300 0.6805120 0.6928872 0.7303003 0.7440398 0.7708282 0.7835024 0.8427505 0.8689374 0.9307776 0.9603884 0.9822957 1.0395791 1.0565275 1.0622230 1.1040576 1.1500656 1.1966840 1.2621233 1.3121214 1.3242204 1.3800629 1.4350622 1.4463654 1.4657736 1.5008734 1.5228326 1.5450238 1.6842606 1.7258495 1.7484297 1.8205649 1.8560356 1.8956963 1.9645972 2.0243436 2.0785264 2.1225631 2.1503777 2.1829640 2.2207644 2.2320729 2.2506010 2.3268375 2.3546615 2.3583369 2.4347054 2.4675115 2.4825953 2.5045041 2.5294389 2.5339134 2.5837665 2.5931334 2.6234771 2.6450119 2.6645547 2.6775769 2.7347930 2.7654426 2.8104745 2.8215072 2.8316042 2.8443340 2.8765603 2.9043385 2.9051867 2.9255215 2.9348793 2.9471548 2.9820704 3.0269558 3.0332101 3.0684059 3.0758887 3.0817927 3.0993864 3.1327777 3.1351915 3.1732833 3.1912678 3.2272125 3.2335389 3.2620581 3.2769326 3.3185959 3.3256504 3.3666089 3.3749997 3.3968357 3.4385401 3.4609289 3.4687740 3.4742254 3.4967811 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1278 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1278 128 allocate hpanel 1.2 MB dimensions 1278 128 allocate spanelus 1.2 MB dimensions 1278 128 allocate slen 1.2 MB dimensions 1278 128 allocate x2 1.2 MB dimensions 1278 128 allocate legendre 16.2 MB dimensions 1278 13 128 allocate al,bl (row) 0.4 MB dimensions 1278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1278 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1278 4 allocate phsc 0.0 MB dimensions 1278 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 164 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5352.146 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2371.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 1070.429 Mflops Seclr4(Backtransform (CPU)) : 0.090 744.052 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.03571 0.10714 0.16667 7 MATRIX SIZE 1278 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188770 -7.0188769 -7.0133480 -7.0114115 -6.3327247 -6.3081606 -6.3081557 -6.3081110 -6.3081060 -6.3022518 -6.3022321 -6.3016241 -6.3016082 -6.2993675 -6.2993593 -6.2992677 -6.2992601 -6.2906882 -6.2864549 -6.2864548 -3.6383724 -3.6383708 -3.6303046 -2.7579998 -0.7892736 -0.7730528 -0.7709666 -0.4694892 -0.4643041 -0.4631266 -0.4611946 -0.4609269 -0.4605848 -0.4604937 -0.4570921 -0.4524320 -0.4520499 -0.4512955 -0.4511315 -0.4462050 -0.4459352 -0.4452842 -0.4422850 -0.4420893 -0.4392539 -0.4383536 -0.4358663 -0.4355909 -0.4348745 -0.4313588 -0.4310633 -0.4298585 -0.1353486 0.0547315 0.2043465 0.2487766 0.4030502 0.4420624 0.4459339 0.4717916 0.4850649 0.4999566 0.5311750 0.5559995 0.5827087 0.6120679 0.6153249 0.6565442 0.6616938 0.6678169 0.6895456 0.7095886 0.7270643 0.7348293 0.7835645 0.7968003 0.8424711 0.8785287 0.9478673 0.9578146 0.9802650 1.0134706 1.0567153 1.0744552 1.1181882 1.1206112 1.1560423 1.2339007 1.2824833 1.3792437 1.3970878 1.4322680 1.4561913 1.4951574 1.5078622 1.5590098 1.5677271 1.6610343 1.6887665 1.7411404 1.8130944 1.8774109 1.9338977 1.9662697 2.0180575 2.0409468 2.1080695 2.1454723 2.1604477 2.2065981 2.2352148 2.2470146 2.3209383 2.3367937 2.3901773 2.4007659 2.4342879 2.4501177 2.5045309 2.5408919 2.5547690 2.5772996 2.6318810 2.6364703 2.6530405 2.6898062 2.7006888 2.7356532 2.7883469 2.8046170 2.8188142 2.8382455 2.8569962 2.8738873 2.8942491 2.9120994 2.9286143 2.9434521 2.9547712 2.9699117 3.0038276 3.0153671 3.0509798 3.0763464 3.0877428 3.1079327 3.1323138 3.1437296 3.1850551 3.1965475 3.2317238 3.2375904 3.2652311 3.2867602 3.3316313 3.3475231 3.3725093 3.3834079 3.3972440 3.4118537 3.4514620 3.4598649 3.4964454 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 164 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6280.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2355.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 1166.060 Mflops Seclr4(Backtransform (CPU)) : 0.090 740.562 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.4 K= 0.03571 0.10714 0.27778 8 MATRIX SIZE 1275 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188770 -7.0188769 -7.0133480 -7.0114116 -6.3327247 -6.3081605 -6.3081556 -6.3081111 -6.3081060 -6.3022516 -6.3022323 -6.3016235 -6.3016086 -6.2993674 -6.2993594 -6.2992677 -6.2992602 -6.2906882 -6.2864549 -6.2864548 -3.6383724 -3.6383708 -3.6303046 -2.7580001 -0.7894710 -0.7730426 -0.7709612 -0.4689992 -0.4641791 -0.4625973 -0.4622015 -0.4618187 -0.4613171 -0.4602503 -0.4574954 -0.4528423 -0.4525650 -0.4495747 -0.4493872 -0.4462027 -0.4460045 -0.4457201 -0.4416836 -0.4414622 -0.4392978 -0.4383614 -0.4374406 -0.4354276 -0.4348288 -0.4319657 -0.4316954 -0.4286910 -0.1213148 0.0117091 0.2470469 0.2606108 0.3947589 0.4439437 0.4528607 0.4631126 0.4743572 0.4885440 0.5295555 0.5631806 0.5731595 0.6034557 0.6119908 0.6555766 0.6575167 0.6627872 0.6935790 0.7203368 0.7255868 0.7362803 0.7957628 0.8189056 0.8581640 0.8932997 0.9256102 0.9416347 1.0021487 1.0227138 1.0410293 1.0497860 1.0778711 1.1368546 1.1677392 1.2016594 1.2499301 1.3587006 1.4276102 1.4672659 1.4774337 1.5051224 1.5411695 1.5733006 1.5874941 1.6544622 1.6946752 1.7658985 1.8105798 1.8706596 1.9254584 1.9501238 2.0014154 2.0279421 2.0718380 2.0962147 2.1754156 2.1827960 2.2430896 2.2743319 2.2893556 2.3343738 2.3564017 2.3781620 2.4269357 2.4382302 2.5337916 2.5616099 2.5726167 2.6036760 2.6284997 2.6558570 2.6701874 2.6962565 2.7182050 2.7488403 2.7644697 2.7764647 2.8099816 2.8249885 2.8372403 2.8935012 2.8963804 2.9137822 2.9397694 2.9728594 2.9849553 3.0042189 3.0110843 3.0224167 3.0328518 3.0520186 3.0993588 3.1196125 3.1345085 3.1603471 3.1784358 3.1999691 3.2248888 3.2551790 3.3036130 3.3123497 3.3242113 3.3342508 3.3680130 3.3841682 3.4017741 3.4066218 3.4233847 3.4431803 3.4873320 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1277 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1277 128 allocate hpanel 1.2 MB dimensions 1277 128 allocate spanelus 1.2 MB dimensions 1277 128 allocate slen 1.2 MB dimensions 1277 128 allocate x2 1.2 MB dimensions 1277 128 allocate legendre 16.2 MB dimensions 1277 13 128 allocate al,bl (row) 0.4 MB dimensions 1277 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1277 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1277 4 allocate phsc 0.0 MB dimensions 1277 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 164 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5784.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2288.397 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 1509.015 Mflops Seclr4(Backtransform (CPU)) : 0.100 668.599 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.10714 0.38889 9 MATRIX SIZE 1277 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188771 -7.0188770 -7.0133480 -7.0114116 -6.3327247 -6.3081605 -6.3081555 -6.3081112 -6.3081061 -6.3022514 -6.3022325 -6.3016232 -6.3016089 -6.2993674 -6.2993595 -6.2992677 -6.2992602 -6.2906882 -6.2864550 -6.2864548 -3.6383724 -3.6383709 -3.6303046 -2.7580003 -0.7896442 -0.7730337 -0.7709565 -0.4685406 -0.4640603 -0.4631064 -0.4627410 -0.4620781 -0.4614484 -0.4599951 -0.4578659 -0.4532115 -0.4529567 -0.4482818 -0.4479469 -0.4465868 -0.4461998 -0.4455049 -0.4412397 -0.4409070 -0.4393588 -0.4388956 -0.4382528 -0.4351332 -0.4347348 -0.4325978 -0.4323270 -0.4279489 -0.1023190 -0.0248128 0.2515383 0.3067677 0.3880864 0.4290564 0.4522944 0.4599841 0.4703492 0.4806576 0.5282518 0.5525517 0.5840383 0.5948018 0.6087959 0.6540300 0.6560742 0.6608820 0.6937369 0.7194622 0.7267009 0.7470390 0.8161972 0.8423653 0.8762420 0.8912299 0.9117217 0.9449811 0.9736289 0.9974507 1.0278688 1.0437084 1.1065338 1.1230178 1.1540517 1.2186443 1.2663613 1.3059589 1.4096411 1.4579519 1.5050513 1.5233142 1.5479542 1.5902896 1.6314537 1.6977754 1.7396157 1.8129756 1.8161755 1.8329890 1.8713178 1.9040542 1.9610962 1.9843382 2.0966023 2.1097403 2.1349153 2.1742444 2.2132328 2.2744611 2.3041301 2.3251787 2.3635697 2.3966720 2.4052716 2.4780040 2.5104754 2.5575781 2.5769451 2.6260493 2.6522390 2.6703939 2.6883782 2.7014911 2.7145942 2.7230438 2.7403251 2.7585987 2.8039107 2.8295833 2.8523598 2.8550061 2.9007240 2.9188532 2.9375378 2.9613569 3.0030133 3.0182311 3.0243253 3.0524317 3.0659826 3.0861777 3.1001094 3.1372177 3.1499295 3.1669235 3.1829602 3.2207019 3.2463698 3.2619632 3.2639689 3.3008319 3.3294521 3.3467187 3.3625480 3.3695961 3.3864107 3.4153632 3.4428493 3.4524796 3.4761207 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1279 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1279 128 allocate hpanel 1.2 MB dimensions 1279 128 allocate spanelus 1.2 MB dimensions 1279 128 allocate slen 1.2 MB dimensions 1279 128 allocate x2 1.2 MB dimensions 1279 128 allocate legendre 16.2 MB dimensions 1279 13 128 allocate al,bl (row) 0.4 MB dimensions 1279 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1279 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) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1279 4 allocate phsc 0.0 MB dimensions 1279 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 164 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5364.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2299.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 1085.469 Mflops Seclr4(Backtransform (CPU)) : 0.080 838.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.03571 0.10714 0.50000 10 MATRIX SIZE 1279 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192343 -7.0188771 -7.0188771 -7.0133480 -7.0114116 -6.3327247 -6.3081605 -6.3081556 -6.3081113 -6.3081062 -6.3022517 -6.3022325 -6.3016237 -6.3016092 -6.2993676 -6.2993595 -6.2992676 -6.2992605 -6.2906886 -6.2864551 -6.2864549 -3.6383724 -3.6383709 -3.6303047 -2.7580004 -0.7897125 -0.7730301 -0.7709546 -0.4683558 -0.4640126 -0.4634165 -0.4630607 -0.4618786 -0.4615034 -0.4599124 -0.4580013 -0.4533620 -0.4530946 -0.4478272 -0.4473865 -0.4467803 -0.4461945 -0.4454267 -0.4410767 -0.4406976 -0.4393906 -0.4393732 -0.4382678 -0.4350547 -0.4346666 -0.4328781 -0.4326006 -0.4276986 -0.0888756 -0.0441176 0.2525421 0.3333693 0.3875789 0.4063174 0.4528716 0.4626955 0.4707028 0.4767453 0.5278009 0.5494440 0.5886241 0.5905591 0.6074190 0.6533875 0.6557567 0.6604178 0.6934726 0.7197961 0.7254981 0.7520908 0.8289195 0.8614249 0.8778296 0.8840462 0.9076098 0.9398437 0.9673222 0.9894490 1.0110190 1.0641634 1.0800945 1.1124522 1.2106516 1.2139350 1.2530120 1.2913677 1.4034034 1.4514050 1.4880976 1.5085925 1.5711555 1.6101152 1.7166379 1.7189326 1.7279759 1.7746479 1.8234624 1.8421095 1.8717858 1.8883566 1.9307572 1.9513363 2.0846122 2.0983806 2.1471817 2.1813674 2.2335981 2.2491587 2.2908350 2.3201866 2.3701599 2.3823676 2.4493848 2.4996649 2.5270691 2.5319811 2.5655287 2.6351865 2.6464191 2.6582628 2.6699108 2.6847501 2.6996898 2.7250464 2.7662880 2.7970614 2.8069689 2.8319192 2.8517787 2.8652457 2.9034946 2.9164101 2.9249918 2.9398851 2.9660601 3.0180637 3.0398444 3.0497180 3.0694702 3.0781915 3.1511492 3.1526167 3.1728610 3.2040683 3.2057626 3.2283909 3.2480841 3.2492321 3.2664627 3.2958939 3.2979725 3.3409462 3.3524012 3.3932692 3.3945037 3.4078253 3.4080791 3.4395911 3.4786532 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1279 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1279 128 allocate hpanel 1.2 MB dimensions 1279 128 allocate spanelus 1.2 MB dimensions 1279 128 allocate slen 1.2 MB dimensions 1279 128 allocate x2 1.2 MB dimensions 1279 128 allocate legendre 16.2 MB dimensions 1279 13 128 allocate al,bl (row) 0.4 MB dimensions 1279 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1279 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1279 4 allocate phsc 0.0 MB dimensions 1279 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5811.780 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2299.166 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.050 1360.807 Mflops Seclr4(Backtransform (CPU)) : 0.090 740.672 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 3.2 K= 0.03571 0.17857 0.05556 11 MATRIX SIZE 1279 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133479 -7.0114117 -6.3327281 -6.3081621 -6.3081540 -6.3081127 -6.3081045 -6.3022546 -6.3022350 -6.3016221 -6.3016076 -6.2993677 -6.2993476 -6.2992778 -6.2992601 -6.2906882 -6.2864552 -6.2864549 -3.6383752 -3.6383708 -3.6303036 -2.7579558 -0.7887339 -0.7767502 -0.7710358 -0.4691713 -0.4635820 -0.4631810 -0.4601395 -0.4598490 -0.4598003 -0.4591270 -0.4564767 -0.4530519 -0.4525904 -0.4518068 -0.4517225 -0.4467328 -0.4465172 -0.4441198 -0.4429786 -0.4421357 -0.4405969 -0.4396961 -0.4359447 -0.4342014 -0.4339769 -0.4316600 -0.4310331 -0.4305639 -0.1279642 0.1121763 0.1621403 0.2210610 0.3765516 0.4207849 0.4463433 0.4776370 0.4913029 0.5207960 0.5397956 0.5470525 0.5876525 0.6088772 0.6146531 0.6531607 0.6629570 0.6709284 0.6816904 0.6965045 0.7256908 0.7493408 0.7601821 0.7930337 0.8547758 0.8889927 0.9381849 0.9691537 1.0057875 1.0150812 1.0358337 1.0651476 1.0988193 1.1689570 1.1844057 1.2274209 1.3055951 1.3217640 1.4073004 1.4417534 1.4995590 1.5205751 1.5621556 1.5700516 1.6002907 1.6372716 1.6895676 1.7369312 1.7865661 1.8561286 1.8956104 1.9598958 2.0440919 2.0935652 2.1114415 2.1302567 2.1561903 2.1821909 2.1980656 2.2149436 2.3198828 2.3448446 2.3564643 2.4212680 2.4404746 2.4723555 2.4830417 2.5079422 2.5491075 2.5654855 2.6098606 2.6257752 2.6390182 2.6633898 2.6814133 2.6842988 2.7423774 2.7610120 2.7907309 2.7965741 2.8118780 2.8504945 2.8591646 2.8767559 2.8831548 2.9105865 2.9359998 2.9805967 2.9946748 3.0009681 3.0355024 3.0530286 3.1097533 3.1524382 3.1775656 3.1869695 3.2107439 3.2410534 3.2740594 3.2960341 3.3087101 3.3199210 3.3517785 3.3924316 3.3952294 3.4073068 3.4340503 3.4588563 3.4771572 3.4922417 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1278 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1278 128 allocate hpanel 1.2 MB dimensions 1278 128 allocate spanelus 1.2 MB dimensions 1278 128 allocate slen 1.2 MB dimensions 1278 128 allocate x2 1.2 MB dimensions 1278 128 allocate legendre 16.2 MB dimensions 1278 13 128 allocate al,bl (row) 0.4 MB dimensions 1278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1278 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1278 4 allocate phsc 0.0 MB dimensions 1278 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 162 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5798.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2345.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 1113.246 Mflops Seclr4(Backtransform (CPU)) : 0.090 734.978 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.03571 0.17857 0.16667 12 MATRIX SIZE 1278 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133478 -7.0114116 -6.3327281 -6.3081621 -6.3081538 -6.3081127 -6.3081046 -6.3022548 -6.3022352 -6.3016222 -6.3016076 -6.2993677 -6.2993476 -6.2992777 -6.2992602 -6.2906883 -6.2864551 -6.2864549 -3.6383752 -3.6383708 -3.6303037 -2.7579559 -0.7888530 -0.7767386 -0.7710323 -0.4689120 -0.4632711 -0.4631243 -0.4608217 -0.4602511 -0.4601252 -0.4596624 -0.4565764 -0.4531004 -0.4522985 -0.4511570 -0.4507894 -0.4467021 -0.4464090 -0.4445461 -0.4424600 -0.4419893 -0.4406353 -0.4396819 -0.4358046 -0.4356182 -0.4339601 -0.4317121 -0.4309842 -0.4300295 -0.1209138 0.0671119 0.2040490 0.2303107 0.3672024 0.4299718 0.4478886 0.4769059 0.4868297 0.5075874 0.5380374 0.5645146 0.5732415 0.6071563 0.6112489 0.6532083 0.6583959 0.6710080 0.6774034 0.7040920 0.7290250 0.7386217 0.7719414 0.8035456 0.8753158 0.8828757 0.9101639 0.9714240 0.9994790 1.0284814 1.0420777 1.0757608 1.1008758 1.1318667 1.1658594 1.2430187 1.2723428 1.3568440 1.4116799 1.4685702 1.4995230 1.5037271 1.5541985 1.6016043 1.6191087 1.6413278 1.6468001 1.7665011 1.8076267 1.8538340 1.9221853 1.9597347 2.0346391 2.0439625 2.0837674 2.0888043 2.1293333 2.1756539 2.2167950 2.2500488 2.3223931 2.3583750 2.3692854 2.3961621 2.4240864 2.4531234 2.4838521 2.4941704 2.5473882 2.5759929 2.6070778 2.6284938 2.6452803 2.6548721 2.6801310 2.7200907 2.7520263 2.7579975 2.7709023 2.8019744 2.8282093 2.8454310 2.8583964 2.8855367 2.9061595 2.9182188 2.9494625 2.9677854 3.0218251 3.0358024 3.0450960 3.0901619 3.1008239 3.1638146 3.1732562 3.1839932 3.1983754 3.2291045 3.2477460 3.2718578 3.3024063 3.3225277 3.3432665 3.3586114 3.3837953 3.4118157 3.4356673 3.4554614 3.4905889 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 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) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5264.681 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 2360.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 1086.363 Mflops Seclr4(Backtransform (CPU)) : 0.080 822.865 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.03571 0.17857 0.27778 13 MATRIX SIZE 1271 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188769 -7.0188769 -7.0133478 -7.0114116 -6.3327281 -6.3081620 -6.3081537 -6.3081126 -6.3081045 -6.3022547 -6.3022352 -6.3016219 -6.3016077 -6.2993676 -6.2993476 -6.2992776 -6.2992601 -6.2906881 -6.2864549 -6.2864548 -3.6383751 -3.6383707 -3.6303037 -2.7579562 -0.7890348 -0.7767209 -0.7710269 -0.4684967 -0.4630395 -0.4627778 -0.4619593 -0.4613912 -0.4602678 -0.4593880 -0.4569056 -0.4532513 -0.4528299 -0.4496270 -0.4493153 -0.4466672 -0.4462254 -0.4451598 -0.4419212 -0.4415964 -0.4407126 -0.4396605 -0.4373494 -0.4352311 -0.4339309 -0.4322738 -0.4315877 -0.4289695 -0.1074097 0.0256276 0.2172998 0.2696519 0.3562106 0.4419410 0.4491953 0.4688186 0.4776885 0.4980927 0.5348720 0.5600974 0.5817308 0.5973624 0.6089273 0.6527495 0.6552944 0.6642108 0.6828252 0.7080660 0.7268205 0.7432515 0.7847920 0.8111153 0.8698180 0.8961300 0.9242176 0.9370068 0.9955858 1.0089005 1.0594467 1.0672328 1.1178799 1.1380859 1.1725450 1.2126187 1.2354397 1.3768741 1.4224299 1.4777684 1.5061292 1.5229571 1.5401633 1.5889984 1.6291333 1.6677676 1.6986545 1.7540715 1.8160563 1.8866620 1.9464907 1.9550561 1.9675087 2.0214958 2.0563356 2.0616593 2.0978405 2.1351451 2.2586526 2.2779048 2.3093964 2.3286069 2.3694242 2.3992064 2.4256685 2.4330299 2.4731271 2.5002531 2.5377233 2.5703755 2.6062113 2.6315444 2.6403022 2.6717736 2.7012554 2.7066051 2.7456449 2.7503906 2.7985428 2.8093416 2.8388064 2.8706122 2.8804173 2.8851617 2.9310176 2.9642657 2.9751380 2.9773365 2.9912082 3.0489569 3.0672691 3.0966111 3.1180626 3.1382533 3.1612931 3.1858796 3.2040373 3.2148219 3.2330447 3.2811792 3.3023313 3.3321619 3.3417074 3.3640118 3.3692553 3.3922967 3.4109306 3.4754034 3.4919406 3.4955062 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1272 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1272 128 allocate hpanel 1.2 MB dimensions 1272 128 allocate spanelus 1.2 MB dimensions 1272 128 allocate slen 1.2 MB dimensions 1272 128 allocate x2 1.2 MB dimensions 1272 128 allocate legendre 16.1 MB dimensions 1272 13 128 allocate al,bl (row) 0.4 MB dimensions 1272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1272 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1272 4 allocate phsc 0.0 MB dimensions 1272 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5716.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2338.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.220 1236.081 Mflops Seclr4(Backtransform (CPU)) : 0.090 732.587 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 3.3 K= 0.03571 0.17857 0.38889 14 MATRIX SIZE 1272 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192342 -7.0188770 -7.0188769 -7.0133478 -7.0114115 -6.3327281 -6.3081620 -6.3081537 -6.3081127 -6.3081044 -6.3022546 -6.3022351 -6.3016218 -6.3016082 -6.2993676 -6.2993476 -6.2992776 -6.2992600 -6.2906883 -6.2864550 -6.2864548 -3.6383751 -3.6383707 -3.6303038 -2.7579565 -0.7891944 -0.7767056 -0.7710223 -0.4681205 -0.4630015 -0.4627435 -0.4623249 -0.4622038 -0.4603552 -0.4591699 -0.4572341 -0.4535581 -0.4530929 -0.4486136 -0.4479147 -0.4466384 -0.4461013 -0.4456674 -0.4416969 -0.4410729 -0.4408072 -0.4396635 -0.4383924 -0.4348845 -0.4338939 -0.4328755 -0.4321897 -0.4282757 -0.0895582 -0.0091843 0.2207986 0.3131062 0.3511631 0.4287130 0.4526202 0.4602874 0.4758954 0.4941850 0.5317434 0.5553285 0.5844122 0.5950073 0.6065548 0.6506666 0.6554702 0.6604444 0.6852547 0.7083090 0.7312909 0.7503465 0.7814542 0.8438760 0.8524509 0.9036080 0.9063574 0.9585914 0.9740905 0.9894433 1.0360806 1.0894836 1.1302602 1.1551640 1.1801958 1.2009546 1.2255352 1.3217316 1.4631653 1.4777547 1.4957494 1.5190756 1.5372883 1.6179916 1.6667989 1.7076798 1.7334877 1.7575782 1.8263104 1.8546719 1.8941115 1.9272098 1.9851471 1.9976028 2.0276983 2.0926156 2.0967689 2.1315891 2.2163243 2.2567164 2.2976209 2.3165982 2.3542910 2.3926991 2.4313817 2.4639554 2.5057619 2.5160400 2.5336998 2.5492406 2.5896905 2.6177250 2.6302156 2.6668013 2.6873528 2.7209543 2.7365080 2.7866486 2.8172619 2.8334646 2.8455140 2.8957656 2.9047871 2.9150052 2.9403921 2.9568190 2.9741683 2.9945036 3.0085430 3.0316032 3.0650191 3.0952446 3.1189653 3.1313453 3.1334363 3.1725979 3.2159003 3.2410294 3.2557183 3.2797904 3.2958809 3.3220880 3.3315815 3.3675787 3.3986981 3.4096508 3.4243761 3.4519044 3.4687607 3.4924784 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5703.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2387.472 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.950 1403.915 Mflops Seclr4(Backtransform (CPU)) : 0.090 731.436 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.17857 0.50000 15 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188771 -7.0188769 -7.0133478 -7.0114116 -6.3327281 -6.3081617 -6.3081538 -6.3081127 -6.3081044 -6.3022545 -6.3022353 -6.3016215 -6.3016083 -6.2993675 -6.2993476 -6.2992775 -6.2992600 -6.2906882 -6.2864549 -6.2864548 -3.6383752 -3.6383707 -3.6303038 -2.7579566 -0.7892573 -0.7766995 -0.7710204 -0.4679686 -0.4631343 -0.4628713 -0.4624985 -0.4621305 -0.4603897 -0.4590975 -0.4573566 -0.4537111 -0.4531531 -0.4482212 -0.4473585 -0.4466138 -0.4460904 -0.4458683 -0.4416148 -0.4409185 -0.4408125 -0.4396899 -0.4387131 -0.4347429 -0.4338701 -0.4331559 -0.4324493 -0.4280382 -0.0777268 -0.0266911 0.2219347 0.3294906 0.3618044 0.4035200 0.4564281 0.4616998 0.4751645 0.4929523 0.5305645 0.5551261 0.5789427 0.5995764 0.6048758 0.6497122 0.6561132 0.6589271 0.6857825 0.7082331 0.7391269 0.7424207 0.7918361 0.8402055 0.8731810 0.8762034 0.9283514 0.9289321 0.9743952 1.0074037 1.0220144 1.0940427 1.1270869 1.1460529 1.1950691 1.2077704 1.2376363 1.2906072 1.4559782 1.4621046 1.5028696 1.5319625 1.5329664 1.6676559 1.6772264 1.7169641 1.7397900 1.7721750 1.7911776 1.8605632 1.8763333 1.9350929 1.9395635 1.9944908 2.0185013 2.0992997 2.1253077 2.1707698 2.2048377 2.2066870 2.2639005 2.3103888 2.3597139 2.3897631 2.4297516 2.4791157 2.5153867 2.5383680 2.5469960 2.5535490 2.5845329 2.6145418 2.6276939 2.6638645 2.6708838 2.6739192 2.7301503 2.8020259 2.8489128 2.8666151 2.8774423 2.8874777 2.9035849 2.9424421 2.9437179 2.9660483 2.9800998 2.9854303 2.9945455 3.0029452 3.0630740 3.0783995 3.0955252 3.1166235 3.1482543 3.2026290 3.2355983 3.2431801 3.2649896 3.2964108 3.3066995 3.3102096 3.3370207 3.3620411 3.3829433 3.4027462 3.4198933 3.4389498 3.4780899 3.4866918 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1278 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1278 128 allocate hpanel 1.2 MB dimensions 1278 128 allocate spanelus 1.2 MB dimensions 1278 128 allocate slen 1.2 MB dimensions 1278 128 allocate x2 1.2 MB dimensions 1278 128 allocate legendre 16.2 MB dimensions 1278 13 128 allocate al,bl (row) 0.4 MB dimensions 1278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1278 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1278 4 allocate phsc 0.0 MB dimensions 1278 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5798.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2345.322 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.530 1819.030 Mflops Seclr4(Backtransform (CPU)) : 0.090 730.441 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.25000 0.05556 16 MATRIX SIZE 1278 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133477 -7.0114118 -6.3327324 -6.3081630 -6.3081524 -6.3081142 -6.3081034 -6.3022596 -6.3022377 -6.3016201 -6.3016065 -6.2993679 -6.2993332 -6.2992904 -6.2992603 -6.2906882 -6.2864553 -6.2864551 -3.6383786 -3.6383707 -3.6303026 -2.7579011 -0.7882210 -0.7812536 -0.7711161 -0.4683482 -0.4637595 -0.4614679 -0.4597930 -0.4589110 -0.4587061 -0.4585206 -0.4558430 -0.4541847 -0.4523189 -0.4520804 -0.4508019 -0.4474210 -0.4472729 -0.4432575 -0.4432173 -0.4425108 -0.4417052 -0.4415342 -0.4356708 -0.4350891 -0.4328425 -0.4317148 -0.4312024 -0.4305225 -0.1066256 0.1247164 0.1648933 0.1973600 0.3431811 0.4079202 0.4520242 0.4764947 0.4915289 0.5138293 0.5474516 0.5479217 0.5860550 0.6090935 0.6103526 0.6496695 0.6593378 0.6635042 0.6840604 0.6996688 0.7220391 0.7324289 0.7757874 0.8119892 0.8563694 0.8941220 0.9483058 0.9547523 0.9725101 1.0143712 1.0502743 1.0738145 1.1086832 1.1406909 1.2124343 1.2538567 1.3052431 1.3344704 1.4436904 1.4520847 1.4814613 1.5385182 1.6149637 1.6211673 1.6472606 1.6814316 1.6916432 1.7418772 1.7867079 1.8164996 1.9229006 1.9529091 1.9632538 2.0139180 2.0342447 2.1241210 2.1476147 2.1640757 2.2334687 2.2549741 2.2853388 2.3480929 2.3646162 2.3911431 2.3925954 2.4538996 2.4802854 2.5112136 2.5154087 2.5567139 2.5829140 2.5976936 2.6043922 2.6275558 2.6611048 2.6704113 2.7047016 2.7261884 2.7546433 2.7737410 2.7825308 2.8096991 2.8440946 2.8553918 2.8635223 2.9180912 2.9383129 2.9529299 2.9875510 2.9925874 3.0232619 3.0961489 3.1262490 3.1723406 3.1961882 3.2193989 3.2641232 3.2799650 3.3061991 3.3117091 3.3278507 3.3600828 3.3774561 3.3911041 3.4116201 3.4428517 3.4694773 3.4748093 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1276 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1276 128 allocate hpanel 1.2 MB dimensions 1276 128 allocate spanelus 1.2 MB dimensions 1276 128 allocate slen 1.2 MB dimensions 1276 128 allocate x2 1.2 MB dimensions 1276 128 allocate legendre 16.2 MB dimensions 1276 13 128 allocate al,bl (row) 0.4 MB dimensions 1276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1276 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) 123 allocate YL 1.2 MB dimensions 15 1276 4 allocate phsc 0.0 MB dimensions 1276 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 2885.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.420 1463.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.080 678.939 Mflops Seclr4(Backtransform (CPU)) : 0.240 273.059 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.9, HORB = 0.0, DIAG = 6.0 K= 0.03571 0.25000 0.16667 17 MATRIX SIZE 1276 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133477 -7.0114117 -6.3327324 -6.3081630 -6.3081524 -6.3081142 -6.3081034 -6.3022597 -6.3022377 -6.3016198 -6.3016065 -6.2993678 -6.2993332 -6.2992903 -6.2992602 -6.2906881 -6.2864553 -6.2864549 -3.6383786 -3.6383707 -3.6303026 -2.7579012 -0.7883277 -0.7812369 -0.7711126 -0.4681368 -0.4634844 -0.4614417 -0.4605783 -0.4598167 -0.4587163 -0.4584019 -0.4559796 -0.4538976 -0.4526458 -0.4509763 -0.4502924 -0.4473936 -0.4471381 -0.4435525 -0.4428560 -0.4424110 -0.4418049 -0.4415165 -0.4361779 -0.4354233 -0.4328333 -0.4320998 -0.4309067 -0.4302137 -0.0999196 0.0843885 0.1736499 0.2357889 0.3291151 0.4216158 0.4535806 0.4777659 0.4921353 0.5024013 0.5463399 0.5608805 0.5741169 0.6046800 0.6071106 0.6501673 0.6553527 0.6677791 0.6744387 0.6942500 0.7258804 0.7456115 0.7694219 0.8178173 0.8625088 0.8988899 0.9322241 0.9374107 0.9836816 1.0078046 1.0446684 1.0965176 1.1101201 1.1556502 1.2013058 1.2515429 1.2763162 1.3587271 1.4176056 1.4739200 1.5089725 1.5472904 1.5856191 1.5959166 1.6440021 1.6762714 1.7174655 1.7837433 1.8227274 1.8384437 1.8884810 1.9279101 1.9602822 2.0133010 2.0363585 2.0711892 2.1188481 2.1784609 2.2570428 2.2641020 2.2804069 2.3193442 2.3561525 2.3981080 2.4136144 2.4217707 2.4712065 2.4972603 2.5334805 2.5495257 2.5656668 2.6070505 2.6088216 2.6450402 2.6511198 2.6833172 2.6954051 2.7086290 2.7318003 2.7659062 2.8110380 2.8365222 2.8483798 2.8552685 2.8928587 2.9230880 2.9372277 2.9712867 3.0293453 3.0420753 3.0742526 3.1011351 3.1338661 3.1485935 3.1643728 3.1989637 3.2221343 3.2726961 3.3026154 3.3123295 3.3247147 3.3447651 3.3864960 3.3985385 3.4094337 3.4389294 3.4630873 3.4940469 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.7 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.170 1771.514 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.190 659.561 Mflops Seclr4(Backtransform (CPU)) : 0.100 650.250 Mflops TIME HAMILT (CPU) = 1.5, HNS = 2.8, HORB = 0.0, DIAG = 5.7 K= 0.03571 0.25000 0.27778 18 MATRIX SIZE 1275 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188770 -7.0188769 -7.0133477 -7.0114117 -6.3327324 -6.3081630 -6.3081524 -6.3081140 -6.3081034 -6.3022597 -6.3022376 -6.3016199 -6.3016067 -6.2993678 -6.2993331 -6.2992902 -6.2992602 -6.2906882 -6.2864551 -6.2864549 -3.6383786 -3.6383707 -3.6303027 -2.7579015 -0.7884908 -0.7812114 -0.7711073 -0.4678147 -0.4630592 -0.4616389 -0.4613182 -0.4608060 -0.4587507 -0.4581934 -0.4562756 -0.4536764 -0.4532191 -0.4496245 -0.4492431 -0.4473554 -0.4469627 -0.4440407 -0.4427998 -0.4421228 -0.4417291 -0.4414224 -0.4373566 -0.4350605 -0.4328273 -0.4326305 -0.4314915 -0.4292871 -0.0872353 0.0456216 0.1775611 0.2832848 0.3132719 0.4375135 0.4552277 0.4765119 0.4792473 0.4999171 0.5431389 0.5608896 0.5773595 0.5933606 0.6053513 0.6499885 0.6526891 0.6656082 0.6717708 0.6936169 0.7297474 0.7411104 0.7931312 0.8111367 0.8446049 0.8976798 0.9221373 0.9620565 0.9626886 1.0099879 1.0546746 1.0930711 1.1186076 1.1679459 1.2120516 1.2357732 1.2557029 1.3657742 1.4025961 1.4950791 1.5108071 1.5461102 1.5819303 1.6110679 1.6547503 1.6888685 1.7346919 1.7551956 1.8372331 1.8768726 1.9205241 1.9218005 1.9327384 1.9765851 2.0362250 2.0818353 2.0982344 2.1252915 2.2191952 2.2617502 2.3012378 2.3073696 2.3834411 2.3894023 2.3962446 2.4347858 2.4490083 2.4846224 2.4921740 2.5307476 2.5665466 2.5989382 2.6062736 2.6252818 2.6724656 2.6843468 2.7091096 2.7421597 2.7532679 2.7882735 2.8212198 2.8515306 2.8810769 2.8866500 2.9149226 2.9407693 2.9889255 3.0001220 3.0269896 3.0420213 3.0623678 3.0767965 3.0992394 3.1386178 3.1924014 3.2005966 3.2378445 3.2589324 3.2826451 3.2969064 3.3033608 3.3578289 3.3716114 3.4027890 3.4239144 3.4344674 3.4863825 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.400 1719.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.400 1473.524 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.400 808.993 Mflops Seclr4(Backtransform (CPU)) : 0.080 815.329 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.8, HORB = 0.0, DIAG = 5.3 K= 0.03571 0.25000 0.38889 19 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188769 -7.0188769 -7.0133477 -7.0114116 -6.3327324 -6.3081628 -6.3081524 -6.3081141 -6.3081033 -6.3022596 -6.3022375 -6.3016199 -6.3016069 -6.2993678 -6.2993329 -6.2992901 -6.2992602 -6.2906882 -6.2864550 -6.2864548 -3.6383786 -3.6383706 -3.6303027 -2.7579018 -0.7886337 -0.7811892 -0.7711027 -0.4675323 -0.4626981 -0.4623103 -0.4615468 -0.4612281 -0.4587802 -0.4580129 -0.4565629 -0.4539910 -0.4532180 -0.4489531 -0.4478914 -0.4473010 -0.4469273 -0.4444577 -0.4429256 -0.4422166 -0.4415695 -0.4410296 -0.4380978 -0.4347178 -0.4332256 -0.4327828 -0.4320686 -0.4286622 -0.0710494 0.0134797 0.1805782 0.2996091 0.3322086 0.4334447 0.4552601 0.4641329 0.4799844 0.5027980 0.5380942 0.5568394 0.5764687 0.5946589 0.6039329 0.6468558 0.6540047 0.6601250 0.6743467 0.6935264 0.7333244 0.7574822 0.7687241 0.8157893 0.8536752 0.8788446 0.9144679 0.9435300 0.9881561 1.0243456 1.0538642 1.0841045 1.1437991 1.1855896 1.2042158 1.2134247 1.2354551 1.3584146 1.4464714 1.4554362 1.5119595 1.5439123 1.6119176 1.6293751 1.6704372 1.6927902 1.7279368 1.7746582 1.8242900 1.8631908 1.8873954 1.9199577 1.9724400 1.9986658 2.0169842 2.0678666 2.1127681 2.1243869 2.1850385 2.2373225 2.3005047 2.3063372 2.3450276 2.3687777 2.3835191 2.4125647 2.4223875 2.4863062 2.5115196 2.5400435 2.5555154 2.5913243 2.6004301 2.6232139 2.6648225 2.7135089 2.7635653 2.7686129 2.7905020 2.8242047 2.8424848 2.8597974 2.8753367 2.9056091 2.9202275 2.9433662 2.9897208 3.0069858 3.0238792 3.0459202 3.0676334 3.0959162 3.1094869 3.1232332 3.1548851 3.1614248 3.2193015 3.2525987 3.2626600 3.3092360 3.3137616 3.3571007 3.3842323 3.4080732 3.4430158 3.4574899 3.4872680 3.4984446 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5703.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2306.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.560 1069.388 Mflops Seclr4(Backtransform (CPU)) : 0.110 583.762 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 3.7 K= 0.03571 0.25000 0.50000 20 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188767 -7.0133476 -7.0114116 -6.3327324 -6.3081628 -6.3081522 -6.3081140 -6.3081033 -6.3022596 -6.3022374 -6.3016197 -6.3016070 -6.2993676 -6.2993328 -6.2992900 -6.2992601 -6.2906881 -6.2864549 -6.2864547 -3.6383786 -3.6383706 -3.6303027 -2.7579019 -0.7886900 -0.7811805 -0.7711009 -0.4674211 -0.4625770 -0.4625635 -0.4617183 -0.4612326 -0.4587915 -0.4579472 -0.4566750 -0.4541756 -0.4531529 -0.4486640 -0.4474045 -0.4471565 -0.4470394 -0.4446190 -0.4430039 -0.4422703 -0.4415490 -0.4408217 -0.4383170 -0.4345470 -0.4335060 -0.4327708 -0.4323175 -0.4284438 -0.0611617 -0.0017585 0.1818075 0.2955109 0.3619557 0.4099488 0.4613921 0.4624652 0.4801434 0.5040631 0.5356273 0.5588316 0.5687624 0.5998727 0.6033025 0.6451960 0.6564897 0.6565743 0.6751743 0.6935063 0.7419176 0.7512245 0.7754441 0.7991013 0.8555878 0.8916239 0.9072028 0.9433538 0.9664180 1.0387625 1.0615706 1.1134324 1.1324951 1.1629201 1.2010644 1.2199111 1.2317555 1.3600545 1.4303167 1.4814160 1.5081294 1.5418114 1.6146979 1.6290414 1.6721195 1.7063903 1.7405178 1.7724076 1.8268970 1.8433906 1.8944587 1.9139637 1.9684910 1.9707693 2.0446410 2.0764973 2.0928817 2.1675508 2.2026351 2.2171116 2.2452022 2.3105770 2.3418234 2.3604227 2.3759921 2.3946748 2.4182734 2.4472376 2.5069889 2.5419897 2.5849653 2.6192007 2.6256959 2.6442879 2.6859735 2.6882243 2.7216325 2.7628161 2.8071216 2.8322869 2.8620256 2.8785858 2.8956104 2.9098336 2.9354263 2.9620339 2.9691244 3.0218599 3.0330744 3.0395511 3.0648132 3.0698494 3.0830357 3.0945471 3.1599282 3.1930854 3.2116029 3.2547998 3.2664898 3.2755076 3.3404560 3.3435942 3.3763571 3.4047993 3.4412007 3.4610733 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5689.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2381.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.360 1157.279 Mflops Seclr4(Backtransform (CPU)) : 0.110 582.843 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.03571 0.32143 0.05556 21 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133476 -7.0114117 -6.3327366 -6.3081636 -6.3081509 -6.3081151 -6.3081023 -6.3022655 -6.3022393 -6.3016183 -6.3016048 -6.2993678 -6.2993184 -6.2993027 -6.2992602 -6.2906881 -6.2864550 -6.2864550 -3.6383820 -3.6383705 -3.6303015 -2.7578463 -0.7877069 -0.7856523 -0.7711958 -0.4674166 -0.4640047 -0.4597446 -0.4593168 -0.4586265 -0.4569909 -0.4569683 -0.4554589 -0.4548209 -0.4524489 -0.4519320 -0.4501120 -0.4483536 -0.4479464 -0.4448860 -0.4437829 -0.4434623 -0.4422246 -0.4412213 -0.4361574 -0.4354249 -0.4321725 -0.4317035 -0.4310066 -0.4304858 -0.0792432 0.1281327 0.1383519 0.2130934 0.3127011 0.3954491 0.4578928 0.4700781 0.4782954 0.5121770 0.5434089 0.5548921 0.5950157 0.6064413 0.6150058 0.6466424 0.6543159 0.6612764 0.6823000 0.6999021 0.7229305 0.7376780 0.7909422 0.8253862 0.8558586 0.8770584 0.9130686 0.9350061 0.9723987 0.9979570 1.0305127 1.0934997 1.1443807 1.1814529 1.2328688 1.3038903 1.3098112 1.3243136 1.4395325 1.4707545 1.5029642 1.5341581 1.6123086 1.6721866 1.6966544 1.7136698 1.7445510 1.7676034 1.7717751 1.8419777 1.8771191 1.9067176 1.9224167 1.9727863 2.0273259 2.0681431 2.1058663 2.1984884 2.2209120 2.2574833 2.2688798 2.3124690 2.3583360 2.3724258 2.3943305 2.4111045 2.4318723 2.4743066 2.5094495 2.5428622 2.5485973 2.5725988 2.6050454 2.6147245 2.6548913 2.6575414 2.6725694 2.7027994 2.7349548 2.7443153 2.7595880 2.7779442 2.8405615 2.8486445 2.8780373 2.8957935 2.9234003 2.9582817 2.9856785 3.0390242 3.0505340 3.0726143 3.0989005 3.1285931 3.1895987 3.2105362 3.2249269 3.2950281 3.3070300 3.3548443 3.3920400 3.4102688 3.4325302 3.4534450 3.4691640 3.4891753 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5743.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2297.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 1300.502 Mflops Seclr4(Backtransform (CPU)) : 0.120 537.644 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.1, HORB = 0.0, DIAG = 3.3 K= 0.03571 0.32143 0.16667 22 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133476 -7.0114117 -6.3327366 -6.3081638 -6.3081509 -6.3081153 -6.3081023 -6.3022655 -6.3022390 -6.3016182 -6.3016050 -6.2993679 -6.2993185 -6.2993028 -6.2992602 -6.2906881 -6.2864551 -6.2864550 -3.6383820 -3.6383706 -3.6303015 -2.7578465 -0.7878020 -0.7856310 -0.7711925 -0.4672566 -0.4637853 -0.4602905 -0.4594046 -0.4592863 -0.4569488 -0.4568920 -0.4556739 -0.4542559 -0.4530179 -0.4507902 -0.4499668 -0.4483379 -0.4478180 -0.4450054 -0.4437161 -0.4428536 -0.4424377 -0.4415564 -0.4368230 -0.4352474 -0.4325358 -0.4316973 -0.4308476 -0.4302994 -0.0729930 0.1050626 0.1304486 0.2510749 0.2939218 0.4157597 0.4594829 0.4748580 0.4814217 0.5036292 0.5493281 0.5535570 0.5826524 0.6016383 0.6128547 0.6473982 0.6518631 0.6631313 0.6781474 0.6840826 0.7287757 0.7554786 0.7772940 0.8224735 0.8398906 0.8900943 0.9224118 0.9507983 0.9543053 0.9970136 1.0132071 1.1356806 1.1649858 1.1772428 1.1928840 1.2845427 1.3240557 1.3377329 1.4513231 1.4805509 1.5154758 1.5329718 1.5533856 1.6695231 1.6978801 1.7350677 1.7516858 1.7952658 1.8083012 1.8393787 1.8574273 1.8917648 1.9336479 1.9478723 2.0048464 2.0652219 2.1313822 2.1791777 2.2152810 2.2547405 2.2817790 2.3038297 2.3316316 2.3806944 2.3952058 2.4193177 2.4356533 2.4775480 2.4857675 2.4946379 2.5459488 2.5727862 2.5947758 2.6188626 2.6351460 2.6609363 2.6947645 2.7008898 2.7184626 2.7461806 2.7891431 2.8167264 2.8357815 2.8646179 2.8742947 2.9086843 2.9532213 2.9803098 3.0053270 3.0286230 3.0562782 3.0616761 3.1403664 3.1836003 3.1907149 3.2217108 3.2509833 3.2751736 3.2912070 3.3260548 3.3706317 3.3955764 3.4174110 3.4410247 3.4494386 3.4670539 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5730.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 2242.319 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 1494.879 Mflops Seclr4(Backtransform (CPU)) : 0.080 810.264 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.03571 0.32143 0.27778 23 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133476 -7.0114117 -6.3327366 -6.3081637 -6.3081509 -6.3081152 -6.3081023 -6.3022654 -6.3022391 -6.3016184 -6.3016051 -6.2993678 -6.2993185 -6.2993028 -6.2992602 -6.2906880 -6.2864551 -6.2864549 -3.6383820 -3.6383705 -3.6303016 -2.7578468 -0.7879467 -0.7855990 -0.7711872 -0.4670198 -0.4634550 -0.4610727 -0.4601482 -0.4592576 -0.4568782 -0.4567874 -0.4558706 -0.4538838 -0.4535539 -0.4497167 -0.4492329 -0.4483074 -0.4477098 -0.4451480 -0.4437059 -0.4427620 -0.4422595 -0.4418238 -0.4375640 -0.4349793 -0.4330438 -0.4316946 -0.4314079 -0.4295321 -0.0613875 0.0706162 0.1336592 0.2691635 0.3003207 0.4369212 0.4615640 0.4792724 0.4831655 0.4938332 0.5513499 0.5569025 0.5672661 0.5922227 0.6104587 0.6475208 0.6495967 0.6651142 0.6670567 0.6832979 0.7348786 0.7424986 0.7931482 0.8084646 0.8416867 0.8638158 0.9126720 0.9647251 0.9770837 1.0042275 1.0344185 1.0995867 1.1398924 1.2113705 1.2224627 1.2726643 1.3236576 1.3467848 1.4265203 1.4688759 1.5124318 1.5500253 1.6075456 1.6557651 1.6927090 1.7229362 1.7315451 1.7911412 1.8221177 1.8317316 1.8584707 1.9144339 1.9297713 1.9601228 2.0282594 2.0927255 2.1127542 2.1603391 2.1763154 2.2304718 2.2710343 2.2951066 2.3291136 2.3580186 2.3991377 2.4134105 2.4247687 2.4515668 2.4758793 2.4810379 2.5519962 2.5697031 2.5810388 2.6089908 2.6247158 2.6668550 2.6890403 2.7131908 2.7527004 2.7921354 2.8118878 2.8404942 2.8606849 2.8848215 2.9078531 2.9163560 2.9588806 2.9763595 2.9938048 3.0436232 3.0595587 3.1025386 3.1448024 3.2059745 3.2206686 3.2309590 3.2464742 3.2610392 3.2970659 3.3151129 3.3441005 3.3762698 3.4012125 3.4179445 3.4468744 3.4657282 3.4893483 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 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) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6192.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2296.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 1047.973 Mflops Seclr4(Backtransform (CPU)) : 0.100 640.118 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.03571 0.32143 0.38889 24 MATRIX SIZE 1269 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188768 -7.0188767 -7.0133475 -7.0114116 -6.3327366 -6.3081636 -6.3081509 -6.3081151 -6.3081022 -6.3022654 -6.3022389 -6.3016183 -6.3016052 -6.2993678 -6.2993184 -6.2993026 -6.2992600 -6.2906880 -6.2864550 -6.2864548 -3.6383820 -3.6383705 -3.6303016 -2.7578471 -0.7880734 -0.7855713 -0.7711826 -0.4668231 -0.4631892 -0.4616985 -0.4605620 -0.4592281 -0.4568328 -0.4566160 -0.4560991 -0.4544376 -0.4531371 -0.4493840 -0.4482617 -0.4480477 -0.4476429 -0.4453484 -0.4437021 -0.4430337 -0.4426807 -0.4412488 -0.4379867 -0.4346973 -0.4335760 -0.4319937 -0.4316511 -0.4289847 -0.0472569 0.0422687 0.1369458 0.2547909 0.3446073 0.4419725 0.4600619 0.4691202 0.4830491 0.5026565 0.5462792 0.5550371 0.5641603 0.5885502 0.6075954 0.6439375 0.6513104 0.6600003 0.6669354 0.6833119 0.7369067 0.7519093 0.7667607 0.7990196 0.8439758 0.8746010 0.8995974 0.9493334 0.9946239 1.0293692 1.0591797 1.0899240 1.1165841 1.1969041 1.2509541 1.2724507 1.3019869 1.3885582 1.4245597 1.4353456 1.5079877 1.6005406 1.6422079 1.6530292 1.6582595 1.6997428 1.7279775 1.7690892 1.7932852 1.8399853 1.8679002 1.9316761 1.9475563 2.0127056 2.0265577 2.0891595 2.1327438 2.1504398 2.2024662 2.2112726 2.2420730 2.2686500 2.2913285 2.3344723 2.3459739 2.3809180 2.4016959 2.4328089 2.4456669 2.5002722 2.5622809 2.5780129 2.6094832 2.6264339 2.6433449 2.7035579 2.7151714 2.7310983 2.7708014 2.7976702 2.8160409 2.8509310 2.8611469 2.8909737 2.8956800 2.9310307 2.9617783 3.0077680 3.0443286 3.0570996 3.0775343 3.1175060 3.1275756 3.1657315 3.1871020 3.2179909 3.2238735 3.2667797 3.2917223 3.3246263 3.3505439 3.3600731 3.3767687 3.4290219 3.4643445 3.4796436 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6221.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2281.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 1145.454 Mflops Seclr4(Backtransform (CPU)) : 0.120 531.749 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.03571 0.32143 0.50000 25 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133476 -7.0114117 -6.3327366 -6.3081638 -6.3081509 -6.3081152 -6.3081022 -6.3022651 -6.3022386 -6.3016181 -6.3016051 -6.2993679 -6.2993186 -6.2993027 -6.2992601 -6.2906878 -6.2864552 -6.2864549 -3.6383820 -3.6383705 -3.6303016 -2.7578472 -0.7881232 -0.7855605 -0.7711807 -0.4667462 -0.4630946 -0.4619302 -0.4606708 -0.4592196 -0.4568123 -0.4565014 -0.4562433 -0.4546729 -0.4529501 -0.4492122 -0.4482133 -0.4480183 -0.4472211 -0.4455002 -0.4437040 -0.4431405 -0.4428907 -0.4410092 -0.4380914 -0.4345142 -0.4338699 -0.4322232 -0.4316548 -0.4287922 -0.0393477 0.0295773 0.1383869 0.2492180 0.3725291 0.4237703 0.4640282 0.4669518 0.4842501 0.5072780 0.5420987 0.5579276 0.5583491 0.5924493 0.6049759 0.6420367 0.6528864 0.6570449 0.6674994 0.6833317 0.7433397 0.7502949 0.7714209 0.7760494 0.8392006 0.8834863 0.9101444 0.9564536 0.9644104 1.0395361 1.0660568 1.1096031 1.1357980 1.1522547 1.2568082 1.2706114 1.2996653 1.4022363 1.4182731 1.4498469 1.5157830 1.5931056 1.6210555 1.6331345 1.6923968 1.6988023 1.7453171 1.7525450 1.7765599 1.8443884 1.8776308 1.9251336 1.9592768 1.9815040 2.0867734 2.1015112 2.1042136 2.1815533 2.2107167 2.2164260 2.2379978 2.2445747 2.2819743 2.2931724 2.3399218 2.3487771 2.3890710 2.4156412 2.4490105 2.4633329 2.5680992 2.6185719 2.6234300 2.6617599 2.7079260 2.7118764 2.7190797 2.7289339 2.7496737 2.7687430 2.8033137 2.8206372 2.8545040 2.9006784 2.9330694 2.9572004 2.9766658 3.0233408 3.0466967 3.0585103 3.0890747 3.1084257 3.1489056 3.1556962 3.1671700 3.1863830 3.2238136 3.2275411 3.2594062 3.3202426 3.3462915 3.3761682 3.4228105 3.4346134 3.4703248 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5252.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 2354.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.060 1325.814 Mflops Seclr4(Backtransform (CPU)) : 0.110 571.846 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.03571 0.39286 0.05556 26 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133475 -7.0114116 -6.3327400 -6.3081641 -6.3081498 -6.3081159 -6.3081015 -6.3022705 -6.3022400 -6.3016169 -6.3016034 -6.2993677 -6.2993127 -6.2993070 -6.2992602 -6.2906880 -6.2864551 -6.2864549 -3.6383848 -3.6383704 -3.6303006 -2.7578025 -0.7891082 -0.7872937 -0.7712597 -0.4664793 -0.4643602 -0.4595990 -0.4583953 -0.4569630 -0.4567020 -0.4550650 -0.4549080 -0.4538588 -0.4526759 -0.4515540 -0.4504317 -0.4497125 -0.4477635 -0.4474702 -0.4461120 -0.4437497 -0.4414651 -0.4405972 -0.4372277 -0.4352483 -0.4327203 -0.4307961 -0.4307415 -0.4304633 -0.0467080 0.0835419 0.1495916 0.2408348 0.2885039 0.3748266 0.4539925 0.4628118 0.4738385 0.5173888 0.5388190 0.5593516 0.5982433 0.6104653 0.6207573 0.6442549 0.6508492 0.6612089 0.6773266 0.7028876 0.7334420 0.7515843 0.7981117 0.8244106 0.8485534 0.8777699 0.9009713 0.9084366 0.9364572 0.9699792 1.0258898 1.1032029 1.2172783 1.2395177 1.2536577 1.2863726 1.3185907 1.3355203 1.4510024 1.4956936 1.5169107 1.5651518 1.6030387 1.6359212 1.6932405 1.7262230 1.7377653 1.8009495 1.8044438 1.8514533 1.8821849 1.9105411 1.9204807 1.9561340 2.0329728 2.0674480 2.0982840 2.1587758 2.2150637 2.2184522 2.2365962 2.2677142 2.3071620 2.3259033 2.3391671 2.3754889 2.4291890 2.4592056 2.5006935 2.5464458 2.5769281 2.5897492 2.5954824 2.6123154 2.6348186 2.6623894 2.6844816 2.6944930 2.7256149 2.7401802 2.7543226 2.7693298 2.8274155 2.8443476 2.8598007 2.8666942 2.8909469 2.9469603 2.9807193 3.0000317 3.0312324 3.0661322 3.1060650 3.1527028 3.1627636 3.1968612 3.2501327 3.3102027 3.3220168 3.3613380 3.4134786 3.4421131 3.4629020 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1276 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1276 128 allocate hpanel 1.2 MB dimensions 1276 128 allocate spanelus 1.2 MB dimensions 1276 128 allocate slen 1.2 MB dimensions 1276 128 allocate x2 1.2 MB dimensions 1276 128 allocate legendre 16.2 MB dimensions 1276 13 128 allocate al,bl (row) 0.4 MB dimensions 1276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1276 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1276 4 allocate phsc 0.0 MB dimensions 1276 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6295.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2283.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.780 1556.219 Mflops Seclr4(Backtransform (CPU)) : 0.130 491.584 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.03571 0.39286 0.16667 27 MATRIX SIZE 1276 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188769 -7.0188769 -7.0133475 -7.0114117 -6.3327400 -6.3081640 -6.3081499 -6.3081160 -6.3081015 -6.3022706 -6.3022400 -6.3016174 -6.3016037 -6.2993677 -6.2993128 -6.2993070 -6.2992603 -6.2906881 -6.2864550 -6.2864549 -3.6383848 -3.6383705 -3.6303007 -2.7578027 -0.7890848 -0.7873787 -0.7712563 -0.4663614 -0.4642068 -0.4599437 -0.4589675 -0.4569689 -0.4566027 -0.4548776 -0.4548627 -0.4536197 -0.4532310 -0.4506744 -0.4503801 -0.4496681 -0.4479112 -0.4475088 -0.4460764 -0.4430584 -0.4416595 -0.4409681 -0.4376408 -0.4351216 -0.4330038 -0.4308404 -0.4307533 -0.4302610 -0.0409254 0.0852097 0.1269623 0.2501957 0.2822307 0.4057262 0.4587178 0.4650573 0.4762889 0.5123029 0.5388538 0.5570232 0.5889039 0.6055311 0.6181475 0.6449288 0.6492765 0.6619676 0.6770265 0.6820934 0.7397583 0.7624580 0.7887266 0.8132314 0.8370980 0.8659377 0.8966864 0.9257609 0.9626632 0.9746933 1.0381647 1.1187352 1.1688295 1.2022796 1.2730137 1.2989126 1.3370933 1.3830644 1.4671122 1.4784441 1.5239103 1.5404331 1.5516994 1.6419167 1.6981543 1.7386896 1.7653716 1.8036135 1.8085119 1.8642076 1.8820546 1.8930686 1.9129949 1.9583056 2.0252322 2.0405541 2.1259322 2.1340859 2.1834416 2.2114034 2.2381992 2.3002229 2.3416902 2.3493340 2.3528260 2.3822027 2.4238824 2.4561218 2.4684749 2.5158827 2.5413523 2.5513964 2.5781725 2.5873357 2.6107883 2.6400635 2.6611444 2.7280811 2.7350098 2.7452822 2.7968256 2.8115393 2.8204933 2.8498143 2.8637309 2.9012751 2.9364465 2.9640399 2.9724392 3.0143862 3.0645008 3.0976507 3.1286958 3.1584235 3.2071488 3.2330249 3.2574226 3.2617872 3.2672893 3.3713877 3.3833063 3.4252035 3.4528880 3.4834208 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1272 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1272 128 allocate hpanel 1.2 MB dimensions 1272 128 allocate spanelus 1.2 MB dimensions 1272 128 allocate slen 1.2 MB dimensions 1272 128 allocate x2 1.2 MB dimensions 1272 128 allocate legendre 16.1 MB dimensions 1272 13 128 allocate al,bl (row) 0.4 MB dimensions 1272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1272 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1272 4 allocate phsc 0.0 MB dimensions 1272 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5716.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2286.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.490 1841.678 Mflops Seclr4(Backtransform (CPU)) : 0.130 491.618 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.03571 0.39286 0.27778 28 MATRIX SIZE 1272 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133475 -7.0114117 -6.3327400 -6.3081641 -6.3081499 -6.3081159 -6.3081015 -6.3022704 -6.3022398 -6.3016174 -6.3016035 -6.2993679 -6.2993129 -6.2993069 -6.2992602 -6.2906880 -6.2864550 -6.2864549 -3.6383848 -3.6383705 -3.6303007 -2.7578030 -0.7890486 -0.7875089 -0.7712511 -0.4661849 -0.4639773 -0.4605715 -0.4593891 -0.4569423 -0.4564383 -0.4548851 -0.4548111 -0.4539133 -0.4531785 -0.4502708 -0.4496156 -0.4494422 -0.4481159 -0.4475450 -0.4460508 -0.4424191 -0.4419629 -0.4413231 -0.4380546 -0.4349532 -0.4334494 -0.4313879 -0.4307602 -0.4296390 -0.0304903 0.0868531 0.1017761 0.2272935 0.3179324 0.4366612 0.4656623 0.4721075 0.4805416 0.5000222 0.5390296 0.5532527 0.5739631 0.5968489 0.6141574 0.6460578 0.6467375 0.6629984 0.6676403 0.6776384 0.7404798 0.7474925 0.7795803 0.8154637 0.8458855 0.8506856 0.8832049 0.9370977 0.9894640 1.0086892 1.0303171 1.1109063 1.1455844 1.1888346 1.2898226 1.3312061 1.3622937 1.3863558 1.4468677 1.4596184 1.5248443 1.5340178 1.5808955 1.6300241 1.7070791 1.7290155 1.7558990 1.7795158 1.7909526 1.8347770 1.9081510 1.9161227 1.9461602 1.9704952 2.0403912 2.0619978 2.0742619 2.1400459 2.1811656 2.2054182 2.2415788 2.2862060 2.3138685 2.3555252 2.3630571 2.3657414 2.4036304 2.4375423 2.4677511 2.5015081 2.5114027 2.5314908 2.5508699 2.5939003 2.6389299 2.6434572 2.6558255 2.7024457 2.7255737 2.7651039 2.7988053 2.8226620 2.8402575 2.8817093 2.8955818 2.9183266 2.9681140 2.9946574 3.0088038 3.0445803 3.0847665 3.1160899 3.1672554 3.1966300 3.2138464 3.2325325 3.2503729 3.2741859 3.2973757 3.3295289 3.3636400 3.3878324 3.4055872 3.4299990 3.4718118 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5302.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2323.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.570 1072.788 Mflops Seclr4(Backtransform (CPU)) : 0.120 537.644 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.7 K= 0.03571 0.39286 0.38889 29 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133475 -7.0114118 -6.3327400 -6.3081644 -6.3081500 -6.3081159 -6.3081014 -6.3022704 -6.3022396 -6.3016174 -6.3016036 -6.2993681 -6.2993128 -6.2993070 -6.2992601 -6.2906880 -6.2864551 -6.2864550 -3.6383848 -3.6383705 -3.6303007 -2.7578032 -0.7890164 -0.7876236 -0.7712466 -0.4660496 -0.4637932 -0.4611296 -0.4595072 -0.4569142 -0.4563058 -0.4549785 -0.4549647 -0.4542813 -0.4526786 -0.4501589 -0.4495359 -0.4485462 -0.4483338 -0.4474853 -0.4460245 -0.4430504 -0.4415193 -0.4413667 -0.4382276 -0.4347835 -0.4339167 -0.4319342 -0.4307514 -0.4291662 -0.0185697 0.0751160 0.0946888 0.2082068 0.3590584 0.4496081 0.4673602 0.4746232 0.4848999 0.4968119 0.5391050 0.5496053 0.5606602 0.5907884 0.6082869 0.6441846 0.6475207 0.6599688 0.6640503 0.6775860 0.7337640 0.7450638 0.7687048 0.7993123 0.8369523 0.8662343 0.9025251 0.9488292 0.9726315 1.0135293 1.0676799 1.0683186 1.1416016 1.2177364 1.2980091 1.3362802 1.3607454 1.4046873 1.4123989 1.4681204 1.5176539 1.5513585 1.6100048 1.6500735 1.6672029 1.7092358 1.7343515 1.7632206 1.7773860 1.8199049 1.8933558 1.9555649 1.9710986 2.0209421 2.0307647 2.0944165 2.1168869 2.1403673 2.1740078 2.2175951 2.2266752 2.2278348 2.2748390 2.3010932 2.3252060 2.3599787 2.3830967 2.4190388 2.4332471 2.4941473 2.5224919 2.5510014 2.5931083 2.6201549 2.6304202 2.6663748 2.6721111 2.7060369 2.7196641 2.7592167 2.8106054 2.8140632 2.8576169 2.8822704 2.9096423 2.9588100 2.9756309 3.0169600 3.0357144 3.0779005 3.0917291 3.1267624 3.1448627 3.1940708 3.2175740 3.2472048 3.2690652 3.2881766 3.3142836 3.3304125 3.3402494 3.3903704 3.4092162 3.4316971 3.4538751 3.4757049 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5239.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2270.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 1149.675 Mflops Seclr4(Backtransform (CPU)) : 0.130 492.399 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.03571 0.39286 0.50000 30 MATRIX SIZE 1269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188768 -7.0188767 -7.0133475 -7.0114117 -6.3327400 -6.3081643 -6.3081499 -6.3081158 -6.3081015 -6.3022702 -6.3022395 -6.3016175 -6.3016035 -6.2993681 -6.2993127 -6.2993069 -6.2992601 -6.2906879 -6.2864550 -6.2864549 -3.6383847 -3.6383704 -3.6303007 -2.7578033 -0.7890036 -0.7876690 -0.7712448 -0.4660001 -0.4637264 -0.4613357 -0.4595153 -0.4569027 -0.4562568 -0.4550673 -0.4550495 -0.4543608 -0.4524348 -0.4501291 -0.4494699 -0.4484932 -0.4482426 -0.4473721 -0.4460058 -0.4433824 -0.4415771 -0.4411233 -0.4382461 -0.4346641 -0.4341652 -0.4321648 -0.4307458 -0.4289933 -0.0125002 0.0661712 0.0956546 0.2011242 0.3836303 0.4413769 0.4661079 0.4721205 0.4868535 0.5053336 0.5388021 0.5481815 0.5549612 0.5902350 0.6040907 0.6431873 0.6483065 0.6574158 0.6643665 0.6775878 0.7324828 0.7408821 0.7720744 0.7888622 0.8305324 0.8668009 0.9287404 0.9589561 0.9673987 0.9888660 1.0646350 1.0692415 1.1743294 1.1997168 1.3073591 1.3321872 1.3649919 1.3815802 1.4227988 1.4928084 1.5094258 1.5815058 1.5901933 1.6363053 1.6431435 1.7223262 1.7356395 1.7625197 1.7807394 1.8078241 1.8770542 1.9489884 1.9848406 2.0139133 2.1058984 2.1194007 2.1234772 2.1482112 2.1823874 2.2000920 2.2188901 2.2197486 2.2406545 2.2455222 2.3002977 2.3458944 2.3830397 2.4055355 2.4645030 2.4761560 2.5348700 2.5723473 2.5736381 2.5893033 2.6610703 2.6702056 2.6884136 2.7332992 2.7523025 2.7533574 2.7907713 2.8168158 2.8614946 2.8968154 2.9044255 2.9385630 2.9634883 3.0106791 3.0935665 3.0963460 3.1131677 3.1255729 3.1524575 3.1799810 3.1882324 3.2231101 3.2321125 3.2837948 3.3068077 3.3562408 3.4035279 3.4134340 3.4419780 3.4469710 3.4488739 3.4928191 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1264 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1264 128 allocate hpanel 1.2 MB dimensions 1264 128 allocate spanelus 1.2 MB dimensions 1264 128 allocate slen 1.2 MB dimensions 1264 128 allocate x2 1.2 MB dimensions 1264 128 allocate legendre 16.0 MB dimensions 1264 13 128 allocate al,bl (row) 0.4 MB dimensions 1264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1264 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1264 4 allocate phsc 0.0 MB dimensions 1264 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6119.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 2321.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.020 1332.995 Mflops Seclr4(Backtransform (CPU)) : 0.120 519.251 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.03571 0.46429 0.05556 31 MATRIX SIZE 1264 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188768 -7.0188768 -7.0133472 -7.0114116 -6.3327419 -6.3081641 -6.3081492 -6.3081160 -6.3081011 -6.3022734 -6.3022403 -6.3016162 -6.3016022 -6.2993676 -6.2993181 -6.2993002 -6.2992602 -6.2906879 -6.2864549 -6.2864547 -3.6383863 -3.6383704 -3.6303001 -2.7577781 -0.7909995 -0.7870642 -0.7712951 -0.4656533 -0.4648466 -0.4594471 -0.4582109 -0.4573917 -0.4547895 -0.4535977 -0.4531994 -0.4527829 -0.4524914 -0.4513970 -0.4512710 -0.4509187 -0.4499510 -0.4483249 -0.4472746 -0.4438953 -0.4411825 -0.4398502 -0.4380832 -0.4351524 -0.4330891 -0.4305912 -0.4304532 -0.4302723 -0.0118975 0.0417084 0.1570967 0.2654115 0.2753311 0.3507766 0.4470071 0.4655627 0.4722917 0.5212630 0.5359065 0.5606344 0.5985292 0.6148492 0.6239940 0.6428364 0.6498545 0.6614525 0.6742672 0.7068316 0.7439386 0.7686579 0.7907149 0.8146842 0.8477612 0.8774099 0.8912524 0.9118440 0.9213172 0.9476441 0.9957476 1.1423008 1.2231501 1.2533464 1.2710579 1.3000623 1.3496143 1.3700779 1.4249554 1.5252643 1.5326851 1.5631203 1.5747610 1.6180117 1.6812006 1.7262050 1.7436814 1.7830314 1.7901770 1.8502010 1.8997250 1.9208271 1.9921288 2.0160076 2.0413803 2.0944308 2.1004251 2.1161338 2.1417436 2.1629666 2.2234912 2.2291663 2.2875850 2.2926102 2.3039634 2.3501497 2.4119468 2.4394506 2.5020024 2.5492156 2.5667083 2.6105975 2.6228058 2.6485452 2.6624384 2.6642055 2.6823517 2.7053243 2.7233383 2.7449210 2.7785660 2.7820464 2.7853919 2.8227084 2.8295954 2.8641905 2.8814760 2.9083238 2.9414692 2.9587793 2.9914001 3.0212430 3.1075497 3.1983015 3.2314023 3.2444597 3.2889636 3.3196150 3.3243184 3.3522725 3.4072089 3.4548792 3.4717754 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1267 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1267 128 allocate hpanel 1.2 MB dimensions 1267 128 allocate spanelus 1.2 MB dimensions 1267 128 allocate slen 1.2 MB dimensions 1267 128 allocate x2 1.2 MB dimensions 1267 128 allocate legendre 16.1 MB dimensions 1267 13 128 allocate al,bl (row) 0.4 MB dimensions 1267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1267 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1267 4 allocate phsc 0.0 MB dimensions 1267 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6163.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2259.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 1684.390 Mflops Seclr4(Backtransform (CPU)) : 0.100 634.089 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.03571 0.46429 0.16667 32 MATRIX SIZE 1267 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188768 -7.0188768 -7.0133473 -7.0114116 -6.3327419 -6.3081642 -6.3081492 -6.3081161 -6.3081010 -6.3022734 -6.3022403 -6.3016168 -6.3016026 -6.2993675 -6.2993180 -6.2993003 -6.2992602 -6.2906881 -6.2864549 -6.2864547 -3.6383863 -3.6383704 -3.6303002 -2.7577783 -0.7909745 -0.7871443 -0.7712917 -0.4655387 -0.4647579 -0.4596893 -0.4586415 -0.4571497 -0.4549504 -0.4534704 -0.4531912 -0.4527848 -0.4522924 -0.4512954 -0.4511892 -0.4509103 -0.4498965 -0.4482039 -0.4475091 -0.4431730 -0.4414763 -0.4400233 -0.4384533 -0.4350483 -0.4333352 -0.4308003 -0.4302663 -0.4301953 -0.0059250 0.0431760 0.1441031 0.2308975 0.2952606 0.3922624 0.4507700 0.4676470 0.4751432 0.5201022 0.5308208 0.5570242 0.5924839 0.6115916 0.6190088 0.6431679 0.6487953 0.6619004 0.6737430 0.6850402 0.7525002 0.7618802 0.7979202 0.8128405 0.8328151 0.8580347 0.8670583 0.9126170 0.9451050 0.9976773 1.0393320 1.1004573 1.1851249 1.1978732 1.2999771 1.3548952 1.3915095 1.3989794 1.4443203 1.4915415 1.5131455 1.5378317 1.5531710 1.5988013 1.6730619 1.7527337 1.7660062 1.7738793 1.8169745 1.8638095 1.8894075 1.9377562 1.9631228 2.0136101 2.0316496 2.0508923 2.0809606 2.1225122 2.1365329 2.1632859 2.2121628 2.2323306 2.2957544 2.3415969 2.3736834 2.3980532 2.4294490 2.4354916 2.4794913 2.5110954 2.5281894 2.5554528 2.5762905 2.5848291 2.6066131 2.6334115 2.6691221 2.6793345 2.7329463 2.7599693 2.7684410 2.7953869 2.8115662 2.8633343 2.8783618 2.9124190 2.9352667 2.9805207 2.9888135 3.0056416 3.0231434 3.0772632 3.1004532 3.1265222 3.1612957 3.2368887 3.2976438 3.3065628 3.3474901 3.3977378 3.4065209 3.4226628 3.4468321 3.4690583 3.4906214 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1267 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1267 128 allocate hpanel 1.2 MB dimensions 1267 128 allocate spanelus 1.2 MB dimensions 1267 128 allocate slen 1.2 MB dimensions 1267 128 allocate x2 1.2 MB dimensions 1267 128 allocate legendre 16.1 MB dimensions 1267 13 128 allocate al,bl (row) 0.4 MB dimensions 1267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1267 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1267 4 allocate phsc 0.0 MB dimensions 1267 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5649.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2311.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.540 1067.665 Mflops Seclr4(Backtransform (CPU)) : 0.120 525.063 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.03571 0.46429 0.27778 33 MATRIX SIZE 1267 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133473 -7.0114116 -6.3327419 -6.3081644 -6.3081493 -6.3081161 -6.3081009 -6.3022732 -6.3022401 -6.3016170 -6.3016025 -6.2993678 -6.2993181 -6.2993003 -6.2992601 -6.2906879 -6.2864549 -6.2864548 -3.6383863 -3.6383704 -3.6303002 -2.7577786 -0.7909360 -0.7872668 -0.7712865 -0.4653726 -0.4646178 -0.4602511 -0.4587809 -0.4568296 -0.4552528 -0.4537288 -0.4532872 -0.4524934 -0.4519780 -0.4512106 -0.4510548 -0.4509075 -0.4495382 -0.4481874 -0.4475788 -0.4424635 -0.4420202 -0.4400729 -0.4388218 -0.4349345 -0.4337418 -0.4313635 -0.4302536 -0.4296544 0.0043474 0.0464242 0.1277528 0.1930830 0.3308400 0.4341226 0.4594267 0.4712865 0.4801132 0.5103507 0.5255521 0.5509423 0.5809710 0.6044981 0.6112741 0.6436388 0.6472577 0.6625778 0.6675633 0.6757930 0.7384721 0.7570356 0.7703653 0.8259013 0.8434401 0.8548409 0.8684021 0.9061407 0.9788490 1.0105934 1.0500141 1.1194027 1.1303610 1.1809322 1.3379674 1.3873107 1.3917963 1.4299489 1.4630261 1.4853808 1.4989683 1.5060423 1.5585535 1.5815748 1.6368134 1.7329504 1.7663686 1.7807067 1.8482204 1.8927807 1.9040092 1.9141358 1.9520786 1.9945149 2.0374910 2.0462117 2.0763158 2.1314754 2.1429697 2.1613560 2.2042580 2.2404957 2.3344814 2.3599180 2.3785209 2.3888898 2.4114572 2.4169796 2.4479116 2.4508962 2.5081920 2.5539146 2.5717056 2.5939989 2.6011543 2.6241672 2.6479718 2.6507995 2.6848396 2.7453537 2.7731125 2.7992100 2.8548532 2.8831548 2.9145307 2.9769892 2.9909649 3.0164518 3.0289456 3.0560087 3.0672391 3.1120903 3.1222738 3.1649326 3.1886378 3.2286870 3.2476595 3.3009276 3.3105603 3.3437716 3.3796399 3.3896107 3.4225698 3.4887382 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 6827.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2327.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.350 1162.203 Mflops Seclr4(Backtransform (CPU)) : 0.100 641.128 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 3.4 K= 0.03571 0.46429 0.38889 34 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133473 -7.0114116 -6.3327419 -6.3081644 -6.3081494 -6.3081162 -6.3081010 -6.3022734 -6.3022400 -6.3016170 -6.3016027 -6.2993680 -6.2993182 -6.2993002 -6.2992601 -6.2906881 -6.2864550 -6.2864548 -3.6383863 -3.6383704 -3.6303003 -2.7577789 -0.7909021 -0.7873746 -0.7712819 -0.4652590 -0.4644898 -0.4607656 -0.4586505 -0.4566287 -0.4555805 -0.4539099 -0.4534679 -0.4520050 -0.4518325 -0.4512289 -0.4510609 -0.4507218 -0.4492583 -0.4485104 -0.4470988 -0.4432278 -0.4414584 -0.4400777 -0.4389338 -0.4348567 -0.4341480 -0.4319102 -0.4302425 -0.4292242 0.0146490 0.0518651 0.1133172 0.1653076 0.3691109 0.4531186 0.4733502 0.4814591 0.4855341 0.4904179 0.5242702 0.5445875 0.5669170 0.5965196 0.6039927 0.6440759 0.6460894 0.6599585 0.6633620 0.6751720 0.7279513 0.7386888 0.7693309 0.8202134 0.8320264 0.8684840 0.9027684 0.9134405 0.9749049 1.0063240 1.0516229 1.0651458 1.1754854 1.2193627 1.3326178 1.3736333 1.3853811 1.4338491 1.4608057 1.4971806 1.5102257 1.5321321 1.5623337 1.5810240 1.6104577 1.7137987 1.7523936 1.7547261 1.8202840 1.8669526 1.9025976 1.9770009 1.9992039 2.0223890 2.0321552 2.0536485 2.0762736 2.1329484 2.1431639 2.1623618 2.2337105 2.2421785 2.2637473 2.3221794 2.3438901 2.3632621 2.4003488 2.4077557 2.4365563 2.4652237 2.4868119 2.5384880 2.5568561 2.5744466 2.6263146 2.6488273 2.6567958 2.7020269 2.7210888 2.7454532 2.7614194 2.8095305 2.8469059 2.8652697 2.9297234 2.9401389 2.9724111 3.0611999 3.0874466 3.1083437 3.1207606 3.1401611 3.1608033 3.1886356 3.2105996 3.2149726 3.2386913 3.3209254 3.3252422 3.3420129 3.3819873 3.3976683 3.4282835 3.4358946 3.4531061 3.4857397 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5703.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.860 1103.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.010 682.702 Mflops Seclr4(Backtransform (CPU)) : 0.110 591.105 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.7, HORB = 0.0, DIAG = 6.1 K= 0.03571 0.46429 0.50000 35 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133474 -7.0114116 -6.3327419 -6.3081646 -6.3081495 -6.3081162 -6.3081012 -6.3022732 -6.3022399 -6.3016172 -6.3016026 -6.2993681 -6.2993185 -6.2993003 -6.2992601 -6.2906880 -6.2864551 -6.2864550 -3.6383863 -3.6383704 -3.6303003 -2.7577790 -0.7908888 -0.7874171 -0.7712801 -0.4652231 -0.4644380 -0.4609551 -0.4585541 -0.4565821 -0.4557049 -0.4539605 -0.4535734 -0.4518190 -0.4516576 -0.4513164 -0.4510929 -0.4506045 -0.4491811 -0.4486673 -0.4468286 -0.4436443 -0.4412055 -0.4400970 -0.4389118 -0.4348213 -0.4343319 -0.4321396 -0.4302386 -0.4290643 0.0189640 0.0558791 0.1062264 0.1550015 0.3908690 0.4551357 0.4698591 0.4754361 0.4880924 0.5028444 0.5227216 0.5416570 0.5586215 0.5928924 0.6010190 0.6442997 0.6456649 0.6576126 0.6635888 0.6750883 0.7245599 0.7319886 0.7697381 0.8219925 0.8283909 0.8630646 0.9042906 0.9538822 0.9701518 0.9917144 1.0254464 1.0631033 1.2051839 1.2510757 1.2975113 1.3660957 1.3965876 1.4266563 1.4509734 1.4939549 1.5319294 1.5390500 1.5650491 1.5928019 1.6366221 1.6492779 1.7397513 1.7810437 1.7900162 1.8588135 1.9049660 1.9887286 2.0205867 2.0221580 2.0526154 2.0599878 2.1108516 2.1345909 2.1552320 2.1564055 2.2025367 2.2250934 2.2674561 2.2914783 2.3118205 2.3221293 2.4151758 2.4306948 2.4429204 2.4784093 2.4860966 2.5281268 2.5505492 2.5509318 2.6183579 2.6356507 2.6567015 2.7477057 2.7545605 2.7766722 2.7916436 2.8015592 2.8314371 2.8802563 2.8903929 2.9313563 2.9565652 3.0336681 3.0659701 3.1272469 3.1440718 3.1611648 3.1869502 3.2028413 3.2195963 3.2518665 3.2963440 3.3049756 3.3288759 3.3457761 3.3727100 3.3997601 3.4098886 3.4386630 3.4670870 3.4686693 3.4823894 3.4930190 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1276 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1276 128 allocate hpanel 1.2 MB dimensions 1276 128 allocate spanelus 1.2 MB dimensions 1276 128 allocate slen 1.2 MB dimensions 1276 128 allocate x2 1.2 MB dimensions 1276 128 allocate legendre 16.2 MB dimensions 1276 13 128 allocate al,bl (row) 0.4 MB dimensions 1276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1276 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1276 4 allocate phsc 0.0 MB dimensions 1276 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.1 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 3297.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.650 1259.123 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.150 537.878 Mflops Seclr4(Backtransform (CPU)) : 0.140 473.916 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.8, HORB = 0.0, DIAG = 7.2 K= 0.10714 0.10714 0.05556 36 MATRIX SIZE 1276 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133478 -7.0114116 -6.3327266 -6.3081654 -6.3081508 -6.3081158 -6.3081011 -6.3022525 -6.3022345 -6.3016229 -6.3016081 -6.2993674 -6.2993530 -6.2992740 -6.2992591 -6.2906881 -6.2864550 -6.2864547 -3.6383724 -3.6383724 -3.6303040 -2.7579755 -0.7889156 -0.7735765 -0.7724531 -0.4695200 -0.4637773 -0.4634955 -0.4606833 -0.4603035 -0.4601213 -0.4589307 -0.4567002 -0.4527517 -0.4524838 -0.4523217 -0.4515615 -0.4464705 -0.4462475 -0.4444207 -0.4427002 -0.4424518 -0.4398951 -0.4391025 -0.4362123 -0.4343613 -0.4338482 -0.4316146 -0.4310474 -0.4304916 -0.1352036 0.1073792 0.1577350 0.2378911 0.3928305 0.4198308 0.4441507 0.4694899 0.4943932 0.5262906 0.5329013 0.5462495 0.5854967 0.6084264 0.6208660 0.6534403 0.6701935 0.6727009 0.6803776 0.6835106 0.7460569 0.7460847 0.7523167 0.7951612 0.8580631 0.9257046 0.9261109 0.9401660 0.9515313 1.0101663 1.0550807 1.1004324 1.1239965 1.1426831 1.1894769 1.2532031 1.3040130 1.3156668 1.4156960 1.4248652 1.4532731 1.4805742 1.5106572 1.5789403 1.5866872 1.6631809 1.6965932 1.7201759 1.8319839 1.8509664 1.9131078 1.9515619 2.0166236 2.0867576 2.1190361 2.1761379 2.2057823 2.2138059 2.2351752 2.2449307 2.2527576 2.3047342 2.3561386 2.3956208 2.4384399 2.4504283 2.4643941 2.5603683 2.5678705 2.5871620 2.5914820 2.6198279 2.6402212 2.6971712 2.7066658 2.7411918 2.7466858 2.7658051 2.7887375 2.8051403 2.8189935 2.8318727 2.8608086 2.8973432 2.9109366 2.9616197 2.9672590 2.9882705 3.0145347 3.0250205 3.0409244 3.1094171 3.1185715 3.1410715 3.1572292 3.1577361 3.1720080 3.1730155 3.2230149 3.2368426 3.2777007 3.2916287 3.3192947 3.3531731 3.3681694 3.4291947 3.4379033 3.4518270 3.4571058 3.4816014 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 2297.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.960 522.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.800 475.356 Mflops Seclr4(Backtransform (CPU)) : 0.260 254.386 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.3, HORB = 0.0, DIAG = 10.3 K= 0.10714 0.10714 0.16667 37 MATRIX SIZE 1274 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188767 -7.0133479 -7.0114116 -6.3327266 -6.3081655 -6.3081508 -6.3081159 -6.3081011 -6.3022527 -6.3022343 -6.3016229 -6.3016080 -6.2993675 -6.2993531 -6.2992741 -6.2992591 -6.2906882 -6.2864551 -6.2864547 -3.6383724 -3.6383724 -3.6303041 -2.7579757 -0.7890391 -0.7735687 -0.7724476 -0.4692423 -0.4637056 -0.4631733 -0.4612035 -0.4607347 -0.4601090 -0.4600453 -0.4568473 -0.4529539 -0.4519845 -0.4512985 -0.4509136 -0.4464417 -0.4461425 -0.4448812 -0.4424050 -0.4420032 -0.4399339 -0.4391099 -0.4359249 -0.4356020 -0.4343259 -0.4314095 -0.4311975 -0.4298797 -0.1280431 0.0610452 0.2086188 0.2387516 0.3892267 0.4246938 0.4439278 0.4682053 0.4877255 0.5120115 0.5305997 0.5656874 0.5660088 0.6103496 0.6201644 0.6528560 0.6627637 0.6664053 0.6862702 0.7009088 0.7363914 0.7407296 0.7698092 0.8033729 0.8550399 0.9070886 0.9326354 0.9333761 0.9907469 1.0268885 1.0321530 1.0887028 1.1197979 1.1206644 1.1692139 1.2241798 1.3307614 1.3600304 1.3988423 1.4023944 1.4446823 1.5359080 1.5567382 1.5661138 1.5736021 1.6560707 1.7004357 1.7628871 1.7998310 1.8252204 1.9125029 2.0015466 2.0176803 2.0554587 2.1069980 2.1476849 2.1685253 2.1993025 2.2087687 2.2331146 2.2773713 2.3053117 2.3788421 2.4042276 2.4420246 2.4546861 2.4814534 2.5044189 2.5531395 2.5867847 2.6123529 2.6295517 2.6438048 2.6969870 2.7123302 2.7270363 2.7468069 2.7516095 2.8182712 2.8316052 2.8423063 2.8717993 2.8856577 2.9152230 2.9182139 2.9432739 2.9613412 2.9665144 2.9881852 3.0038010 3.0475581 3.0849118 3.1143270 3.1441691 3.1628349 3.1721212 3.1974780 3.2029943 3.2121328 3.2702026 3.2837557 3.3026396 3.3199880 3.3354335 3.3742388 3.3986858 3.4196056 3.4435251 3.4491982 3.4960097 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1277 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1277 128 allocate hpanel 1.2 MB dimensions 1277 128 allocate spanelus 1.2 MB dimensions 1277 128 allocate slen 1.2 MB dimensions 1277 128 allocate x2 1.2 MB dimensions 1277 128 allocate legendre 16.2 MB dimensions 1277 13 128 allocate al,bl (row) 0.4 MB dimensions 1277 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1277 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1277 4 allocate phsc 0.0 MB dimensions 1277 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.9 Wall Time for VxV (hns) : 0.2 164 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 2169.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.640 572.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.740 358.732 Mflops Seclr4(Backtransform (CPU)) : 0.180 371.444 Mflops TIME HAMILT (CPU) = 1.1, HNS = 4.2, HORB = 0.0, DIAG = 11.9 K= 0.10714 0.10714 0.27778 38 MATRIX SIZE 1277 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188770 -7.0188770 -7.0133479 -7.0114117 -6.3327266 -6.3081655 -6.3081508 -6.3081160 -6.3081013 -6.3022528 -6.3022345 -6.3016225 -6.3016080 -6.2993676 -6.2993532 -6.2992742 -6.2992593 -6.2906881 -6.2864551 -6.2864550 -3.6383724 -3.6383724 -3.6303041 -2.7579759 -0.7892280 -0.7735570 -0.7724393 -0.4687933 -0.4635956 -0.4626582 -0.4623988 -0.4613042 -0.4608629 -0.4598132 -0.4572248 -0.4532584 -0.4524719 -0.4497126 -0.4492815 -0.4464177 -0.4459383 -0.4455443 -0.4419737 -0.4413728 -0.4400144 -0.4391608 -0.4372457 -0.4355421 -0.4342490 -0.4320096 -0.4317607 -0.4287981 -0.1142735 0.0187569 0.2401235 0.2596347 0.3835279 0.4309334 0.4417926 0.4679540 0.4716206 0.5005079 0.5268515 0.5552108 0.5827222 0.6000640 0.6190394 0.6525742 0.6579569 0.6623375 0.6898966 0.7211096 0.7243992 0.7365511 0.7967112 0.8136834 0.8668316 0.8812588 0.9294792 0.9352390 1.0031572 1.0173587 1.0509488 1.0677467 1.0854947 1.1236493 1.1906730 1.1983548 1.2837676 1.3462829 1.4134003 1.4597841 1.4762137 1.5264520 1.5660020 1.5685210 1.6079953 1.6421425 1.7367963 1.7947175 1.7975422 1.8188213 1.9093060 1.9524981 1.9958452 2.0549600 2.0758213 2.0955662 2.1766356 2.1812496 2.2128099 2.2481589 2.2482444 2.3361705 2.3604983 2.3858842 2.4295828 2.4499577 2.4936013 2.5178282 2.5535948 2.5810041 2.6193410 2.6416580 2.6853385 2.6894992 2.7035264 2.7128566 2.7501350 2.7938291 2.8111415 2.8305049 2.8484591 2.8782031 2.8959784 2.8987633 2.9115518 2.9194739 2.9766298 2.9941543 3.0213688 3.0236027 3.0544982 3.0603843 3.1436830 3.1454322 3.1704709 3.1770748 3.2033479 3.2045077 3.2611392 3.2674462 3.2857166 3.3075807 3.3211659 3.3241082 3.3444456 3.4105003 3.4252091 3.4271973 3.4461401 3.4610078 3.4927269 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.240 2871.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.730 554.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.620 361.820 Mflops Seclr4(Backtransform (CPU)) : 0.080 826.754 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.2, HORB = 0.0, DIAG = 11.7 K= 0.10714 0.10714 0.38889 39 MATRIX SIZE 1274 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188770 -7.0188768 -7.0133480 -7.0114117 -6.3327266 -6.3081653 -6.3081505 -6.3081162 -6.3081011 -6.3022525 -6.3022345 -6.3016222 -6.3016084 -6.2993676 -6.2993530 -6.2992744 -6.2992591 -6.2906882 -6.2864550 -6.2864549 -3.6383724 -3.6383723 -3.6303041 -2.7579762 -0.7893938 -0.7735467 -0.7724320 -0.4683779 -0.4635000 -0.4632260 -0.4622189 -0.4621592 -0.4609777 -0.4595759 -0.4575824 -0.4535189 -0.4528589 -0.4484451 -0.4479985 -0.4463924 -0.4460892 -0.4457599 -0.4416072 -0.4408564 -0.4401192 -0.4393843 -0.4381885 -0.4352660 -0.4341400 -0.4326102 -0.4323811 -0.4280890 -0.0958549 -0.0169156 0.2413887 0.3073176 0.3784252 0.4158651 0.4436240 0.4612415 0.4698534 0.4915824 0.5248603 0.5556487 0.5827729 0.5937738 0.6178951 0.6527823 0.6553425 0.6600714 0.6922466 0.7113279 0.7290295 0.7575926 0.8164990 0.8212333 0.8518202 0.9056850 0.9098204 0.9390385 0.9720305 1.0171255 1.0300984 1.0574987 1.1148779 1.1569158 1.1687665 1.1898404 1.2897690 1.2958343 1.3921146 1.4864817 1.5308165 1.5372004 1.5392219 1.5714640 1.6392896 1.6950649 1.7750153 1.7764849 1.8230101 1.8292706 1.8677554 1.9035131 1.9700456 1.9938689 2.0968680 2.1234635 2.1305029 2.1656571 2.2042819 2.2383791 2.2494673 2.3396736 2.3654772 2.4054078 2.4068728 2.4334775 2.4844556 2.5437102 2.5810357 2.5928982 2.6326877 2.6490798 2.6855997 2.6927057 2.7103155 2.7134261 2.7440486 2.7472382 2.7960450 2.8287033 2.8322295 2.8956501 2.8987448 2.9026890 2.9335790 2.9478265 2.9541143 3.0004333 3.0409636 3.0744100 3.0929194 3.1033483 3.1066494 3.1298753 3.1611652 3.1776834 3.2147099 3.2270075 3.2499475 3.2621767 3.2968258 3.3179374 3.3408531 3.3505395 3.3589514 3.3868073 3.3992874 3.4131348 3.4418476 3.4597525 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1277 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1277 128 allocate hpanel 1.2 MB dimensions 1277 128 allocate spanelus 1.2 MB dimensions 1277 128 allocate slen 1.2 MB dimensions 1277 128 allocate x2 1.2 MB dimensions 1277 128 allocate legendre 16.2 MB dimensions 1277 13 128 allocate al,bl (row) 0.4 MB dimensions 1277 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1277 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1277 4 allocate phsc 0.0 MB dimensions 1277 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.1 165 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 2169.209 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.430 856.972 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.390 434.521 Mflops Seclr4(Backtransform (CPU)) : 0.240 280.282 Mflops TIME HAMILT (CPU) = 1.2, HNS = 3.7, HORB = 0.0, DIAG = 9.4 K= 0.10714 0.10714 0.50000 40 MATRIX SIZE 1277 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -7.0192343 -7.0188771 -7.0188770 -7.0133478 -7.0114117 -6.3327266 -6.3081650 -6.3081506 -6.3081162 -6.3081010 -6.3022527 -6.3022347 -6.3016224 -6.3016088 -6.2993672 -6.2993531 -6.2992744 -6.2992591 -6.2906884 -6.2864549 -6.2864548 -3.6383724 -3.6383724 -3.6303042 -2.7579763 -0.7894592 -0.7735427 -0.7724291 -0.4682134 -0.4635604 -0.4634120 -0.4625107 -0.4619947 -0.4610264 -0.4594906 -0.4577112 -0.4536223 -0.4530064 -0.4479764 -0.4474914 -0.4463657 -0.4462852 -0.4457401 -0.4414626 -0.4406587 -0.4401745 -0.4395868 -0.4383854 -0.4351721 -0.4340796 -0.4328788 -0.4326537 -0.4278457 -0.0832582 -0.0352834 0.2419050 0.3352404 0.3764000 0.3947521 0.4458144 0.4607714 0.4716264 0.4874866 0.5244431 0.5613277 0.5701395 0.5975859 0.6173483 0.6529542 0.6545140 0.6593087 0.6931976 0.7080977 0.7279809 0.7741791 0.8230581 0.8294626 0.8367877 0.8901463 0.9436582 0.9500271 0.9503297 0.9924111 1.0066782 1.0974430 1.1070554 1.1430546 1.1901389 1.1984311 1.2576122 1.3028034 1.3855919 1.4714492 1.5202169 1.5269501 1.5642032 1.6069513 1.6772460 1.7236656 1.7409636 1.7997776 1.8021771 1.8454887 1.8563039 1.8621307 1.9635291 2.0130948 2.0707685 2.0915110 2.1542493 2.1742919 2.1870027 2.2390726 2.2430954 2.3526958 2.3613491 2.3671631 2.4132114 2.4580298 2.5268864 2.5482079 2.5585821 2.5766799 2.6426562 2.6675121 2.6769059 2.6877078 2.7100980 2.7123466 2.7337767 2.7451876 2.7787021 2.8184386 2.8549920 2.8975152 2.9005724 2.9185116 2.9208992 2.9473775 3.0000452 3.0030209 3.0344037 3.0398314 3.0836595 3.0961354 3.1094702 3.1599029 3.2078053 3.2179280 3.2319901 3.2355547 3.2374968 3.2492557 3.2719717 3.3092235 3.3105799 3.3175991 3.3567526 3.3769343 3.4527300 3.4544741 3.4679437 3.4762602 3.4880337 3.4941543 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 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) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 5.1 Wall Time for VxV (hns) : 0.1 162 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.270 2558.854 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.950 702.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.600 767.656 Mflops Seclr4(Backtransform (CPU)) : 0.100 658.378 Mflops TIME HAMILT (CPU) = 1.3, HNS = 5.5, HORB = 0.0, DIAG = 6.9 K= 0.10714 0.17857 0.05556 41 MATRIX SIZE 1275 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133477 -7.0114116 -6.3327300 -6.3081696 -6.3081460 -6.3081206 -6.3080968 -6.3022552 -6.3022379 -6.3016209 -6.3016075 -6.2993672 -6.2993413 -6.2992847 -6.2992586 -6.2906881 -6.2864552 -6.2864547 -3.6383751 -3.6383723 -3.6303032 -2.7579320 -0.7885025 -0.7767785 -0.7728021 -0.4690009 -0.4635776 -0.4626156 -0.4603935 -0.4598376 -0.4593603 -0.4585395 -0.4562872 -0.4537093 -0.4522600 -0.4517587 -0.4515917 -0.4469638 -0.4466853 -0.4437323 -0.4428191 -0.4421663 -0.4411681 -0.4404923 -0.4361055 -0.4343310 -0.4335739 -0.4315722 -0.4312550 -0.4304681 -0.1206582 0.1170217 0.1676604 0.2175035 0.3668399 0.3986548 0.4485136 0.4698462 0.4953303 0.5304575 0.5375680 0.5523485 0.5688400 0.6004069 0.6227023 0.6497470 0.6651412 0.6715409 0.6755456 0.6845005 0.7197550 0.7503440 0.7706163 0.8231134 0.8798942 0.9048553 0.9129642 0.9353577 0.9943916 1.0146098 1.0396026 1.1021546 1.1168627 1.1542682 1.1832438 1.2439881 1.3155753 1.3192119 1.4210824 1.4666448 1.4790627 1.4903924 1.5632396 1.5718674 1.6118544 1.6602135 1.6921163 1.7395208 1.8176612 1.8831264 1.8867919 1.9313224 2.0423809 2.0731259 2.0943613 2.1099109 2.1560840 2.2070303 2.2227567 2.2479522 2.2816324 2.2997528 2.3322209 2.3834384 2.4015641 2.4460599 2.4545330 2.4893478 2.5428365 2.5714741 2.6060198 2.6265222 2.6436344 2.6537405 2.6768739 2.7104495 2.7276205 2.7374657 2.7539681 2.7912160 2.8173110 2.8362833 2.8545639 2.8789908 2.9073805 2.9363552 2.9522553 2.9979421 3.0059595 3.0426042 3.0605769 3.0939556 3.1242772 3.1444177 3.1753130 3.1778929 3.2270284 3.2337097 3.2623147 3.2661265 3.2760692 3.3026903 3.3112494 3.3660247 3.3929795 3.4188892 3.4545843 3.4627041 3.4892313 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 162 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 3125.657 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.730 1192.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.450 504.693 Mflops Seclr4(Backtransform (CPU)) : 0.120 546.929 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.2, HORB = 0.0, DIAG = 7.5 K= 0.10714 0.17857 0.16667 42 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133478 -7.0114116 -6.3327300 -6.3081696 -6.3081460 -6.3081205 -6.3080968 -6.3022552 -6.3022379 -6.3016210 -6.3016073 -6.2993673 -6.2993413 -6.2992847 -6.2992587 -6.2906882 -6.2864552 -6.2864548 -3.6383751 -3.6383723 -3.6303032 -2.7579322 -0.7886163 -0.7767667 -0.7727960 -0.4687618 -0.4632863 -0.4625625 -0.4612934 -0.4598766 -0.4595371 -0.4592176 -0.4564249 -0.4536808 -0.4521113 -0.4511710 -0.4505874 -0.4469061 -0.4465826 -0.4441276 -0.4425551 -0.4419132 -0.4412054 -0.4404934 -0.4358530 -0.4357113 -0.4335459 -0.4317196 -0.4311598 -0.4299709 -0.1137250 0.0731298 0.2081221 0.2256154 0.3613635 0.4075139 0.4464282 0.4701797 0.4897862 0.5169327 0.5340643 0.5497446 0.5727386 0.6057360 0.6224209 0.6489071 0.6602151 0.6678244 0.6782009 0.6941803 0.7231888 0.7525399 0.7706626 0.8267304 0.8571256 0.8949604 0.9237634 0.9624494 0.9767929 1.0307478 1.0440911 1.0780214 1.1079177 1.1397966 1.1918415 1.2446518 1.3257910 1.3505336 1.4018123 1.4283921 1.4563140 1.5379574 1.5620575 1.5994989 1.6283312 1.6715776 1.6868820 1.7809933 1.8009091 1.8300645 1.8902382 1.9713034 2.0318194 2.0472264 2.0801454 2.1204065 2.1406382 2.1742472 2.1912647 2.2218940 2.2858702 2.3263317 2.3419070 2.3980250 2.4172624 2.4562595 2.4684487 2.4812544 2.5262035 2.5654072 2.5790066 2.6191304 2.6328229 2.6659278 2.6667619 2.6993034 2.7155943 2.7666842 2.7801087 2.7921000 2.8272806 2.8348359 2.8727311 2.9121778 2.9221793 2.9338927 2.9681342 3.0065814 3.0196186 3.0374112 3.0572123 3.0627939 3.1333535 3.1462667 3.1841947 3.1907369 3.2085359 3.2233336 3.2622029 3.2793371 3.2850336 3.3010641 3.3367722 3.3393308 3.4085543 3.4293263 3.4480176 3.4713754 3.4801001 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.9 Wall Time for VxV (hns) : 0.0 162 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5703.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.000 2053.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 1291.337 Mflops Seclr4(Backtransform (CPU)) : 0.080 817.817 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.5, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.17857 0.27778 43 MATRIX SIZE 1271 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133477 -7.0114116 -6.3327300 -6.3081697 -6.3081459 -6.3081207 -6.3080967 -6.3022553 -6.3022379 -6.3016207 -6.3016073 -6.2993674 -6.2993413 -6.2992848 -6.2992587 -6.2906881 -6.2864550 -6.2864549 -3.6383751 -3.6383723 -3.6303032 -2.7579325 -0.7887901 -0.7767486 -0.7727868 -0.4683808 -0.4628363 -0.4625275 -0.4622953 -0.4606791 -0.4599590 -0.4589748 -0.4567845 -0.4537245 -0.4525618 -0.4498128 -0.4491970 -0.4468504 -0.4463815 -0.4446970 -0.4422932 -0.4415475 -0.4411901 -0.4405191 -0.4370813 -0.4354679 -0.4334929 -0.4322610 -0.4317069 -0.4290083 -0.1004993 0.0324629 0.2158243 0.2671947 0.3547648 0.4215736 0.4368886 0.4710527 0.4755403 0.5078334 0.5266570 0.5444072 0.5901385 0.5985197 0.6223235 0.6488434 0.6564363 0.6626243 0.6827068 0.7019187 0.7262555 0.7501662 0.7923642 0.8167812 0.8376450 0.9066650 0.9283021 0.9446922 0.9733661 1.0454382 1.0543982 1.0585628 1.1135472 1.1336091 1.2000299 1.2369495 1.2836553 1.3544809 1.4257357 1.4327604 1.4741835 1.5474355 1.5547247 1.6174777 1.6465828 1.6634184 1.7369592 1.7588192 1.8042098 1.8513747 1.9083779 1.9420886 1.9839972 2.0501330 2.0575982 2.0957769 2.1097597 2.1344580 2.2163632 2.2457605 2.2801697 2.3220282 2.3258999 2.4022346 2.4267016 2.4523678 2.4639617 2.4760340 2.5205767 2.5453676 2.5840749 2.5988268 2.6152733 2.6575049 2.7128155 2.7241715 2.7712393 2.7749484 2.7809621 2.8098996 2.8152993 2.8392895 2.8674358 2.9136621 2.9254104 2.9517836 2.9604757 3.0010185 3.0189464 3.0424128 3.0772686 3.1019039 3.1369908 3.1483806 3.1652671 3.1921659 3.2182316 3.2421250 3.2560252 3.2698436 3.3104048 3.3259372 3.3443198 3.3604076 3.3781950 3.4016809 3.4456186 3.4842111 3.4893533 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1276 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1276 128 allocate hpanel 1.2 MB dimensions 1276 128 allocate spanelus 1.2 MB dimensions 1276 128 allocate slen 1.2 MB dimensions 1276 128 allocate x2 1.2 MB dimensions 1276 128 allocate legendre 16.2 MB dimensions 1276 13 128 allocate al,bl (row) 0.4 MB dimensions 1276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1276 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1276 4 allocate phsc 0.0 MB dimensions 1276 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 162 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 6925.175 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2360.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.630 1699.430 Mflops Seclr4(Backtransform (CPU)) : 0.090 732.679 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.17857 0.38889 44 MATRIX SIZE 1276 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188771 -7.0188769 -7.0133478 -7.0114117 -6.3327300 -6.3081696 -6.3081459 -6.3081208 -6.3080967 -6.3022552 -6.3022379 -6.3016205 -6.3016079 -6.2993674 -6.2993414 -6.2992849 -6.2992586 -6.2906882 -6.2864550 -6.2864549 -3.6383751 -3.6383723 -3.6303033 -2.7579327 -0.7889426 -0.7767329 -0.7727787 -0.4680424 -0.4631273 -0.4624429 -0.4623782 -0.4614566 -0.4600467 -0.4587647 -0.4571237 -0.4538365 -0.4528887 -0.4487513 -0.4480259 -0.4467947 -0.4462756 -0.4451736 -0.4421116 -0.4415741 -0.4408970 -0.4405774 -0.4378667 -0.4351691 -0.4334220 -0.4328292 -0.4323087 -0.4283490 -0.0832197 -0.0014746 0.2174440 0.3103129 0.3512957 0.4108717 0.4369788 0.4650266 0.4729516 0.5018196 0.5230358 0.5474728 0.5814337 0.6025201 0.6222570 0.6495892 0.6544651 0.6588173 0.6857698 0.6990758 0.7393729 0.7567487 0.8016314 0.8128478 0.8297073 0.8881788 0.9273564 0.9513475 0.9714808 1.0182190 1.0753715 1.0807427 1.0969191 1.1671092 1.1849558 1.2234482 1.2664612 1.3216627 1.4153492 1.4833466 1.5163519 1.5264149 1.5638853 1.6106915 1.6597689 1.7084965 1.7474883 1.7524527 1.8035482 1.8372031 1.9106607 1.9351807 1.9836383 2.0033435 2.0365822 2.0775146 2.1229636 2.1734620 2.1960653 2.1985308 2.2525683 2.3162071 2.3597836 2.3823779 2.3975773 2.4532597 2.4688140 2.4820796 2.5271606 2.5533302 2.5834190 2.6002244 2.6343995 2.6709034 2.7076306 2.7200390 2.7504044 2.7719867 2.7930717 2.8243644 2.8598091 2.8661901 2.8825101 2.9105897 2.9253275 2.9443040 2.9795628 2.9919186 3.0160582 3.0370697 3.0885827 3.0946717 3.1335160 3.1419484 3.1858426 3.1895758 3.2205864 3.2441692 3.2712122 3.2985510 3.3160405 3.3347666 3.3720419 3.3819495 3.3912089 3.4031936 3.4131831 3.4511227 3.4618532 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 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) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 163 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6221.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2306.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.590 1057.002 Mflops Seclr4(Backtransform (CPU)) : 0.090 731.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.10714 0.17857 0.50000 45 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188771 -7.0188766 -7.0133477 -7.0114116 -6.3327300 -6.3081695 -6.3081457 -6.3081207 -6.3080964 -6.3022551 -6.3022376 -6.3016204 -6.3016082 -6.2993674 -6.2993413 -6.2992848 -6.2992584 -6.2906881 -6.2864550 -6.2864548 -3.6383751 -3.6383723 -3.6303033 -2.7579328 -0.7890027 -0.7767267 -0.7727755 -0.4679077 -0.4633798 -0.4623717 -0.4623128 -0.4616823 -0.4600839 -0.4586851 -0.4572497 -0.4538970 -0.4529963 -0.4483466 -0.4475386 -0.4467040 -0.4463608 -0.4453547 -0.4420436 -0.4416361 -0.4407968 -0.4405757 -0.4380690 -0.4350515 -0.4333545 -0.4331090 -0.4325740 -0.4281184 -0.0720945 -0.0181763 0.2179678 0.3311565 0.3576122 0.3865823 0.4454427 0.4608600 0.4740332 0.4991420 0.5224303 0.5527145 0.5695918 0.6066583 0.6221647 0.6498335 0.6545657 0.6568441 0.6871959 0.6966612 0.7419947 0.7711941 0.7916681 0.8238795 0.8264145 0.8670633 0.9264848 0.9629276 0.9875527 0.9965607 1.0478288 1.1159384 1.1298600 1.1351965 1.1898779 1.2044967 1.2744796 1.3154190 1.4099379 1.4694793 1.5207236 1.5393861 1.6055603 1.6180715 1.6447824 1.7242806 1.7436258 1.7468754 1.8094261 1.8244992 1.9071291 1.9086292 1.9838931 2.0132261 2.0688559 2.0800213 2.1073231 2.1498163 2.1686132 2.2165581 2.2420584 2.3128718 2.3420921 2.3534350 2.4448186 2.4586517 2.4613312 2.4898119 2.5215855 2.5619327 2.5755700 2.6180537 2.6233035 2.6919537 2.6947956 2.7018550 2.7643273 2.7643978 2.7832885 2.8460582 2.8466669 2.8788690 2.9074107 2.9237343 2.9294023 2.9518101 2.9553307 3.0101540 3.0134020 3.0405975 3.0759658 3.0857143 3.1285470 3.1338134 3.2017441 3.2061612 3.2227591 3.2444749 3.2605792 3.2982747 3.3025456 3.3498194 3.3530816 3.3902952 3.3980145 3.4189224 3.4615496 3.4650681 3.4715384 3.4980960 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5289.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2317.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.120 1297.442 Mflops Seclr4(Backtransform (CPU)) : 0.080 815.329 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 3.2 K= 0.10714 0.25000 0.05556 46 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133477 -7.0114116 -6.3327343 -6.3081732 -6.3081418 -6.3081247 -6.3080929 -6.3022597 -6.3022409 -6.3016188 -6.3016063 -6.2993674 -6.2993267 -6.2992977 -6.2992585 -6.2906881 -6.2864552 -6.2864550 -3.6383786 -3.6383722 -3.6303021 -2.7578777 -0.7879864 -0.7810950 -0.7728235 -0.4682788 -0.4637432 -0.4610588 -0.4604621 -0.4586194 -0.4582017 -0.4580523 -0.4556959 -0.4547714 -0.4520652 -0.4519531 -0.4507439 -0.4475921 -0.4474001 -0.4430969 -0.4429123 -0.4428164 -0.4423500 -0.4417268 -0.4358781 -0.4351163 -0.4326999 -0.4317265 -0.4312124 -0.4305104 -0.0994713 0.1291518 0.1690509 0.1991043 0.3371389 0.3872821 0.4543038 0.4692370 0.4948109 0.5134820 0.5401965 0.5496865 0.5723115 0.5998175 0.6233168 0.6462328 0.6603452 0.6646986 0.6775955 0.6875805 0.7044083 0.7538460 0.7855289 0.8322456 0.8591553 0.8980616 0.9042767 0.9564027 0.9997263 1.0445398 1.0669575 1.0923388 1.0969410 1.1470513 1.1910733 1.2405738 1.3385739 1.3560950 1.4337110 1.4487080 1.5037013 1.5244840 1.5786398 1.6037873 1.6174479 1.6649510 1.7543718 1.7620190 1.8383232 1.8762702 1.8858092 1.9207197 1.9587217 2.0134198 2.0434877 2.1113451 2.1418027 2.1713574 2.2269427 2.2492344 2.2542591 2.3206282 2.3503718 2.3743798 2.3927057 2.4097842 2.4485810 2.4671461 2.4818787 2.5317995 2.5647333 2.5715011 2.6097732 2.6436802 2.6646327 2.6815719 2.7010461 2.7149801 2.7560696 2.7637761 2.8010194 2.8371975 2.8479180 2.8736158 2.9151119 2.9292859 2.9668146 2.9780637 3.0174985 3.0439915 3.0859281 3.0984129 3.1254135 3.1583186 3.1785666 3.1942426 3.2048043 3.2276425 3.2830464 3.2929734 3.3264169 3.3428080 3.3571984 3.3777228 3.4158102 3.4354173 3.4440523 3.4978576 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5730.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2292.148 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 1647.053 Mflops Seclr4(Backtransform (CPU)) : 0.100 648.212 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.25000 0.16667 47 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188770 -7.0188769 -7.0133476 -7.0114116 -6.3327343 -6.3081731 -6.3081418 -6.3081247 -6.3080930 -6.3022600 -6.3022407 -6.3016187 -6.3016064 -6.2993673 -6.2993267 -6.2992977 -6.2992585 -6.2906882 -6.2864552 -6.2864549 -3.6383786 -3.6383722 -3.6303021 -2.7578779 -0.7880883 -0.7810780 -0.7728173 -0.4680851 -0.4634972 -0.4613478 -0.4608343 -0.4590252 -0.4585978 -0.4579975 -0.4560139 -0.4543316 -0.4523923 -0.4509912 -0.4501805 -0.4475398 -0.4472596 -0.4431406 -0.4431169 -0.4426420 -0.4423479 -0.4417005 -0.4360690 -0.4356437 -0.4326954 -0.4320825 -0.4310752 -0.4301128 -0.0928921 0.0899812 0.1765165 0.2360417 0.3263637 0.4008412 0.4514919 0.4714704 0.4937610 0.5026881 0.5391197 0.5503408 0.5661629 0.6059238 0.6230687 0.6453057 0.6567738 0.6680497 0.6710597 0.6876061 0.7166813 0.7589420 0.7777271 0.8143052 0.8529120 0.9226527 0.9305621 0.9412170 0.9586581 1.0509964 1.0601502 1.0912036 1.1158269 1.1338116 1.2273850 1.2550538 1.3159947 1.3529709 1.4192088 1.4341716 1.5148383 1.5190156 1.5881566 1.6151030 1.6311663 1.7154635 1.7392849 1.7597301 1.8307452 1.8462772 1.8962658 1.9317569 1.9498801 2.0169123 2.0472221 2.0786178 2.0995053 2.1951546 2.2288888 2.2482574 2.2663121 2.2896435 2.3301856 2.3764364 2.3898348 2.4156339 2.4490276 2.4631620 2.5056769 2.5454996 2.5560504 2.5857619 2.5980493 2.6332582 2.6537826 2.6833429 2.7086257 2.7196434 2.7284146 2.7560100 2.8021970 2.8455194 2.8674410 2.9074659 2.9251950 2.9563975 2.9692424 3.0037174 3.0291364 3.0394410 3.0505997 3.0972647 3.1274934 3.1710017 3.1854319 3.2103673 3.2262851 3.2437524 3.2702150 3.2747103 3.3260282 3.3434526 3.3556719 3.3877353 3.4230641 3.4468318 3.4632729 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1266 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1266 128 allocate hpanel 1.2 MB dimensions 1266 128 allocate spanelus 1.2 MB dimensions 1266 128 allocate slen 1.2 MB dimensions 1266 128 allocate x2 1.2 MB dimensions 1266 128 allocate legendre 16.1 MB dimensions 1266 13 128 allocate al,bl (row) 0.4 MB dimensions 1266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1266 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) 123 allocate YL 1.2 MB dimensions 15 1266 4 allocate phsc 0.0 MB dimensions 1266 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6148.755 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 2387.164 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.510 1077.869 Mflops Seclr4(Backtransform (CPU)) : 0.090 716.788 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.10714 0.25000 0.27778 48 MATRIX SIZE 1266 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188768 -7.0188768 -7.0133475 -7.0114115 -6.3327343 -6.3081729 -6.3081416 -6.3081245 -6.3080928 -6.3022598 -6.3022406 -6.3016185 -6.3016062 -6.2993672 -6.2993265 -6.2992975 -6.2992582 -6.2906880 -6.2864549 -6.2864547 -3.6383785 -3.6383722 -3.6303021 -2.7578782 -0.7882438 -0.7810523 -0.7728079 -0.4677878 -0.4631265 -0.4621400 -0.4608566 -0.4599563 -0.4586325 -0.4578267 -0.4563959 -0.4540198 -0.4528194 -0.4498367 -0.4491927 -0.4474908 -0.4470278 -0.4435644 -0.4432756 -0.4425528 -0.4423619 -0.4413621 -0.4370440 -0.4352981 -0.4327738 -0.4324917 -0.4316232 -0.4292652 -0.0804990 0.0520976 0.1795055 0.2797189 0.3153699 0.4194048 0.4411527 0.4739794 0.4798667 0.5030914 0.5330514 0.5408110 0.5793191 0.6031577 0.6234481 0.6451507 0.6535140 0.6632303 0.6731014 0.6883757 0.7284026 0.7529416 0.7865692 0.7988270 0.8427056 0.9001066 0.9341436 0.9638620 0.9737580 1.0223417 1.0412253 1.1032635 1.1228407 1.1747407 1.2149673 1.2568194 1.2976669 1.3492415 1.4140086 1.4730259 1.4969296 1.5226278 1.5601551 1.6613129 1.6757378 1.7218432 1.7382928 1.7428488 1.7854270 1.8806472 1.9090015 1.9269152 1.9573363 1.9831180 2.0352195 2.0643180 2.1035420 2.1660384 2.2207475 2.2284575 2.2773362 2.2966492 2.3258336 2.3470601 2.3806469 2.3929348 2.4677252 2.4824974 2.5001382 2.5155516 2.5596132 2.5608361 2.6157782 2.6304369 2.6571831 2.6870176 2.7084867 2.7525360 2.7751103 2.7829070 2.8072397 2.8304329 2.8846355 2.9077314 2.9461377 2.9616950 2.9831480 3.0009982 3.0045362 3.0534222 3.0708621 3.0968569 3.1415992 3.1582051 3.1834623 3.2085776 3.2375602 3.2500525 3.2583818 3.3074261 3.3305887 3.3588623 3.3801353 3.4146987 3.4414683 3.4521513 3.4747922 3.4890794 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1268 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1268 128 allocate hpanel 1.2 MB dimensions 1268 128 allocate spanelus 1.2 MB dimensions 1268 128 allocate slen 1.2 MB dimensions 1268 128 allocate x2 1.2 MB dimensions 1268 128 allocate legendre 16.1 MB dimensions 1268 13 128 allocate al,bl (row) 0.4 MB dimensions 1268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1268 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1268 4 allocate phsc 0.0 MB dimensions 1268 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5663.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 2398.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 1074.425 Mflops Seclr4(Backtransform (CPU)) : 0.100 643.130 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.10714 0.25000 0.38889 49 MATRIX SIZE 1268 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133475 -7.0114116 -6.3327343 -6.3081730 -6.3081418 -6.3081245 -6.3080928 -6.3022597 -6.3022406 -6.3016186 -6.3016067 -6.2993673 -6.2993266 -6.2992974 -6.2992583 -6.2906881 -6.2864550 -6.2864547 -3.6383785 -3.6383722 -3.6303022 -2.7578785 -0.7883802 -0.7810301 -0.7727997 -0.4675333 -0.4628636 -0.4627157 -0.4608897 -0.4605296 -0.4586827 -0.4576372 -0.4567106 -0.4540172 -0.4530006 -0.4490907 -0.4481459 -0.4474213 -0.4469351 -0.4439372 -0.4434963 -0.4426514 -0.4423998 -0.4409342 -0.4375578 -0.4349785 -0.4332076 -0.4325748 -0.4322068 -0.4286717 -0.0648586 0.0208324 0.1816643 0.3001167 0.3296854 0.4146237 0.4395412 0.4694166 0.4759906 0.5063539 0.5244154 0.5411337 0.5786370 0.6043567 0.6238925 0.6457134 0.6516740 0.6580253 0.6757051 0.6882944 0.7422365 0.7515093 0.7710574 0.8137976 0.8292941 0.8676891 0.9345976 0.9728573 1.0020010 1.0171717 1.0436961 1.0995650 1.1287668 1.1886976 1.2034700 1.2432667 1.2688451 1.3674851 1.4577383 1.4757821 1.4926949 1.5162223 1.5710910 1.6646704 1.6833765 1.7026495 1.7356505 1.7554510 1.7884933 1.8631515 1.9075202 1.9359893 1.9853818 1.9903201 1.9963463 2.0549992 2.1464189 2.1586427 2.1763230 2.2102208 2.2600720 2.2981890 2.3138983 2.3202169 2.3683717 2.4105046 2.4224721 2.4644782 2.5097226 2.5236261 2.5570244 2.5934006 2.6004347 2.6335120 2.6652473 2.6965030 2.7362286 2.7693063 2.7850326 2.8167510 2.8462452 2.8696095 2.8821826 2.9137081 2.9213712 2.9291876 2.9596952 3.0115284 3.0320881 3.0622356 3.0695604 3.1033789 3.1303312 3.1447720 3.1884985 3.2029154 3.2284335 3.2600273 3.2777197 3.3041606 3.3531852 3.3598366 3.3935938 3.4263364 3.4398579 3.4664354 3.4727220 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6221.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.020 2012.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 1316.170 Mflops Seclr4(Backtransform (CPU)) : 0.100 646.176 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 3.3 K= 0.10714 0.25000 0.50000 50 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188771 -7.0188768 -7.0133475 -7.0114115 -6.3327343 -6.3081731 -6.3081418 -6.3081246 -6.3080928 -6.3022597 -6.3022406 -6.3016184 -6.3016070 -6.2993674 -6.2993266 -6.2992975 -6.2992583 -6.2906880 -6.2864549 -6.2864548 -3.6383785 -3.6383722 -3.6303022 -2.7578786 -0.7884340 -0.7810213 -0.7727965 -0.4674321 -0.4629900 -0.4627051 -0.4609654 -0.4606440 -0.4587094 -0.4575470 -0.4568360 -0.4540836 -0.4530166 -0.4487991 -0.4477611 -0.4472566 -0.4470328 -0.4440822 -0.4436191 -0.4427068 -0.4424156 -0.4407682 -0.4376662 -0.4348229 -0.4334600 -0.4325622 -0.4324716 -0.4284645 -0.0555174 0.0062483 0.1825132 0.2983930 0.3572381 0.3905459 0.4513301 0.4628284 0.4769300 0.5076972 0.5214791 0.5426284 0.5724672 0.6080150 0.6239969 0.6455704 0.6523468 0.6550266 0.6766386 0.6880166 0.7479935 0.7571769 0.7630959 0.8174058 0.8233390 0.8551119 0.9328084 0.9804305 0.9891371 1.0436161 1.0645366 1.0705325 1.1389040 1.1730020 1.2124323 1.2264756 1.2678859 1.3848265 1.4534291 1.4807455 1.4952014 1.5174362 1.6174530 1.6175243 1.6808354 1.6946919 1.7307261 1.7652605 1.8176699 1.8398215 1.9082231 1.9365956 1.9577888 1.9820787 2.0591879 2.0729262 2.0922255 2.1619396 2.1952194 2.2095496 2.2316805 2.2903425 2.2990099 2.3312479 2.3652523 2.3665938 2.4639923 2.4743667 2.4906487 2.4955019 2.5526745 2.5983917 2.6268240 2.6311524 2.6989800 2.7274587 2.7278097 2.7407957 2.7976709 2.8207206 2.8552034 2.8587620 2.8948459 2.9161719 2.9199245 2.9376525 2.9803445 2.9824120 3.0476951 3.0703521 3.0720200 3.1012244 3.1210378 3.1291269 3.1917391 3.2136719 3.2150827 3.2492925 3.2767126 3.2922644 3.3278700 3.3877652 3.4298579 3.4356581 3.4572545 3.4731791 3.4763714 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1277 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1277 128 allocate hpanel 1.2 MB dimensions 1277 128 allocate spanelus 1.2 MB dimensions 1277 128 allocate slen 1.2 MB dimensions 1277 128 allocate x2 1.2 MB dimensions 1277 128 allocate legendre 16.2 MB dimensions 1277 13 128 allocate al,bl (row) 0.4 MB dimensions 1277 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1277 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1277 4 allocate phsc 0.0 MB dimensions 1277 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 3305.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.990 1046.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.880 964.093 Mflops Seclr4(Backtransform (CPU)) : 0.120 543.576 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.8, HORB = 0.0, DIAG = 5.2 K= 0.10714 0.32143 0.05556 51 MATRIX SIZE 1277 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133476 -7.0114118 -6.3327385 -6.3081760 -6.3081386 -6.3081279 -6.3080899 -6.3022654 -6.3022426 -6.3016170 -6.3016050 -6.2993675 -6.2993123 -6.2993103 -6.2992584 -6.2906881 -6.2864551 -6.2864551 -3.6383820 -3.6383721 -3.6303010 -2.7578235 -0.7874691 -0.7853442 -0.7728169 -0.4674276 -0.4640120 -0.4606534 -0.4589373 -0.4578735 -0.4570666 -0.4568170 -0.4557130 -0.4546692 -0.4523142 -0.4517691 -0.4501627 -0.4484383 -0.4479946 -0.4451430 -0.4445247 -0.4432747 -0.4418647 -0.4411985 -0.4360870 -0.4356197 -0.4321363 -0.4318612 -0.4309488 -0.4305732 -0.0722615 0.1320744 0.1429571 0.2156070 0.3087030 0.3818797 0.4586873 0.4631646 0.4779274 0.5092631 0.5437481 0.5451834 0.5788206 0.6057362 0.6242368 0.6423262 0.6551098 0.6621126 0.6786092 0.6857971 0.7016587 0.7638727 0.7874391 0.8083823 0.8626212 0.8798174 0.9120050 0.9658752 1.0058114 1.0175727 1.0579675 1.1128310 1.1266400 1.1805531 1.1973418 1.2656669 1.3379232 1.3522167 1.4477029 1.4743565 1.5188031 1.5325132 1.5839859 1.6404952 1.6725815 1.6975530 1.7488762 1.7849764 1.8091857 1.8802520 1.8995337 1.9112899 1.9418196 1.9695596 2.0038403 2.0696749 2.1239910 2.1734197 2.1995899 2.2294238 2.2701011 2.2950398 2.3267900 2.3505386 2.3713601 2.4110237 2.4308795 2.4515206 2.4641270 2.4752737 2.5263951 2.5566455 2.5904282 2.6083973 2.6284314 2.6524397 2.6706111 2.6861956 2.7425487 2.7766910 2.7999993 2.8370515 2.8572313 2.8908772 2.9205711 2.9591539 2.9760734 2.9781966 3.0125241 3.0412926 3.0461225 3.0820547 3.1263317 3.1273105 3.1586757 3.1822607 3.2112365 3.2216118 3.2598670 3.3342308 3.3725856 3.3966107 3.4102095 3.4432979 3.4688431 3.4897210 3.4928490 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1272 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1272 128 allocate hpanel 1.2 MB dimensions 1272 128 allocate spanelus 1.2 MB dimensions 1272 128 allocate slen 1.2 MB dimensions 1272 128 allocate x2 1.2 MB dimensions 1272 128 allocate legendre 16.1 MB dimensions 1272 13 128 allocate al,bl (row) 0.4 MB dimensions 1272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1272 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1272 4 allocate phsc 0.0 MB dimensions 1272 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.410 1673.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.460 836.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.300 295.065 Mflops Seclr4(Backtransform (CPU)) : 0.190 338.499 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.8, HORB = 0.0, DIAG = 12.4 K= 0.10714 0.32143 0.16667 52 MATRIX SIZE 1272 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133476 -7.0114117 -6.3327385 -6.3081758 -6.3081384 -6.3081277 -6.3080898 -6.3022656 -6.3022424 -6.3016169 -6.3016049 -6.2993675 -6.2993121 -6.2993102 -6.2992583 -6.2906880 -6.2864550 -6.2864550 -3.6383820 -3.6383721 -3.6303010 -2.7578237 -0.7875596 -0.7853228 -0.7728107 -0.4672801 -0.4638195 -0.4611316 -0.4589078 -0.4585092 -0.4569841 -0.4568655 -0.4558526 -0.4542181 -0.4527430 -0.4508294 -0.4500051 -0.4484257 -0.4478438 -0.4452337 -0.4445080 -0.4428603 -0.4420203 -0.4414497 -0.4366531 -0.4354433 -0.4324892 -0.4318427 -0.4310064 -0.4302069 -0.0661501 0.1101772 0.1345167 0.2526027 0.2913732 0.4008886 0.4553561 0.4694642 0.4809739 0.5010700 0.5435028 0.5504751 0.5612854 0.6095465 0.6240578 0.6415822 0.6529815 0.6637482 0.6726044 0.6808350 0.7154397 0.7568020 0.7860542 0.7974400 0.8599332 0.8913048 0.9223694 0.9588289 0.9787711 1.0212526 1.0569261 1.1022473 1.1619569 1.1817568 1.2087168 1.2956109 1.3169647 1.3425878 1.4414302 1.4552590 1.5128891 1.5593355 1.5924672 1.6306184 1.6878926 1.7159661 1.7554621 1.7772302 1.8236534 1.8472801 1.8730446 1.8935115 1.9662419 1.9783161 2.0241449 2.0464309 2.1105942 2.1606165 2.1987958 2.2554422 2.2588117 2.2994287 2.3061722 2.3448408 2.3752393 2.3867524 2.4216344 2.4486993 2.4859492 2.4929422 2.5119906 2.5418369 2.5789702 2.6059958 2.6242223 2.6576672 2.6942108 2.7169704 2.7323748 2.7745301 2.8220519 2.8244676 2.8472977 2.8917158 2.9288742 2.9457313 2.9546244 2.9910529 3.0085661 3.0626996 3.0781625 3.0957063 3.1355483 3.1515779 3.1730841 3.2097659 3.2369311 3.2616090 3.2753369 3.3278891 3.3461995 3.3663709 3.4009678 3.4386543 3.4606011 3.4734120 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 2.4 Wall Time for VxV (hns) : 0.2 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.440 1570.206 Mflops Seclr4(Transform to eig.problem (CPU)) : 5.670 365.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.120 388.141 Mflops Seclr4(Backtransform (CPU)) : 0.120 541.875 Mflops TIME HAMILT (CPU) = 1.4, HNS = 2.7, HORB = 0.0, DIAG = 13.4 K= 0.10714 0.32143 0.27778 53 MATRIX SIZE 1275 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133476 -7.0114116 -6.3327385 -6.3081759 -6.3081385 -6.3081279 -6.3080897 -6.3022655 -6.3022423 -6.3016171 -6.3016052 -6.2993675 -6.2993123 -6.2993103 -6.2992582 -6.2906881 -6.2864551 -6.2864549 -3.6383820 -3.6383721 -3.6303011 -2.7578240 -0.7876975 -0.7852907 -0.7728013 -0.4670647 -0.4635420 -0.4617716 -0.4592336 -0.4588544 -0.4569643 -0.4567975 -0.4560156 -0.4538303 -0.4531772 -0.4498734 -0.4494302 -0.4484139 -0.4476597 -0.4454106 -0.4445112 -0.4428068 -0.4421732 -0.4414671 -0.4372231 -0.4351735 -0.4329932 -0.4318378 -0.4315542 -0.4294870 -0.0548476 0.0765871 0.1373890 0.2721121 0.2960331 0.4234273 0.4477399 0.4744273 0.4829474 0.4945213 0.5400096 0.5447561 0.5592065 0.6071516 0.6243604 0.6415405 0.6498742 0.6632216 0.6671682 0.6807759 0.7282731 0.7423098 0.7705532 0.8046203 0.8600657 0.8761779 0.9329698 0.9502640 0.9925620 1.0129227 1.0652999 1.0904623 1.1529482 1.2038541 1.2505809 1.2599376 1.3337994 1.3514243 1.4314133 1.4665575 1.5112678 1.5468536 1.5807506 1.6704139 1.6999370 1.7276618 1.7346270 1.7719314 1.8048292 1.8317908 1.8661918 1.8995138 1.9484906 2.0036256 2.0382375 2.0681590 2.1122123 2.1501609 2.1786711 2.2280307 2.2497436 2.2745214 2.2979120 2.3335718 2.3654059 2.3772676 2.4185300 2.4530425 2.4727384 2.4840813 2.5073635 2.5525931 2.5840500 2.6202052 2.6382530 2.6715388 2.6891753 2.7142258 2.7511577 2.8051254 2.8070018 2.8404251 2.8688737 2.8824816 2.9253558 2.9464933 2.9601596 3.0016127 3.0318006 3.0429631 3.0768756 3.1367353 3.1593123 3.1720522 3.2026276 3.2236736 3.2419476 3.2715337 3.2896918 3.3158085 3.3453242 3.3827359 3.4184493 3.4436725 3.4560802 3.4706371 3.4910851 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 4.9 Wall Time for VxV (hns) : 0.1 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.740 929.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.390 863.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.720 315.433 Mflops Seclr4(Backtransform (CPU)) : 0.120 536.800 Mflops TIME HAMILT (CPU) = 1.2, HNS = 5.3, HORB = 0.0, DIAG = 12.0 K= 0.10714 0.32143 0.38889 54 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133476 -7.0114117 -6.3327385 -6.3081759 -6.3081385 -6.3081278 -6.3080899 -6.3022654 -6.3022423 -6.3016170 -6.3016051 -6.2993675 -6.2993122 -6.2993103 -6.2992584 -6.2906881 -6.2864552 -6.2864549 -3.6383820 -3.6383721 -3.6303011 -2.7578242 -0.7878181 -0.7852630 -0.7727930 -0.4668874 -0.4633203 -0.4622533 -0.4596822 -0.4588339 -0.4569790 -0.4567182 -0.4561168 -0.4540179 -0.4530263 -0.4495075 -0.4485528 -0.4483944 -0.4474101 -0.4457226 -0.4445245 -0.4431697 -0.4424190 -0.4410599 -0.4374460 -0.4348811 -0.4335319 -0.4321617 -0.4317829 -0.4289656 -0.0412174 0.0490491 0.1403214 0.2582883 0.3381167 0.4246516 0.4465171 0.4735415 0.4784275 0.5030576 0.5287476 0.5409219 0.5638392 0.6051956 0.6235619 0.6426521 0.6466921 0.6578744 0.6681623 0.6809881 0.7323981 0.7435237 0.7549176 0.8055321 0.8412756 0.8738586 0.9353572 0.9636703 0.9846966 1.0367325 1.0573147 1.1004002 1.1507320 1.1791525 1.2384093 1.2773998 1.3388314 1.3906658 1.4483168 1.4573680 1.5199798 1.5549767 1.5745723 1.6424397 1.6609893 1.7260685 1.7573479 1.7659982 1.8080300 1.8274657 1.8619717 1.9418217 1.9705099 1.9803355 2.0037653 2.0989525 2.1368743 2.1585208 2.1895531 2.2199543 2.2265048 2.2313917 2.2910204 2.3100956 2.3144989 2.3629756 2.4018163 2.4496038 2.4555552 2.4925656 2.5277409 2.5498691 2.5982409 2.6219453 2.6619066 2.6808093 2.6995263 2.7498253 2.7629939 2.7964266 2.8381122 2.8590084 2.8851039 2.8925400 2.9012219 2.9341029 2.9801044 3.0090471 3.0149356 3.0594810 3.1017696 3.1310589 3.1329864 3.1563355 3.2190487 3.2579718 3.2757074 3.2785784 3.3001336 3.3118074 3.3486277 3.3549378 3.3870164 3.4323274 3.4539366 3.4836284 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 2138.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.470 459.335 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.890 464.794 Mflops Seclr4(Backtransform (CPU)) : 0.400 161.544 Mflops TIME HAMILT (CPU) = 1.6, HNS = 2.9, HORB = 0.0, DIAG = 11.1 K= 0.10714 0.32143 0.50000 55 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188767 -7.0133476 -7.0114117 -6.3327385 -6.3081759 -6.3081386 -6.3081275 -6.3080898 -6.3022652 -6.3022420 -6.3016169 -6.3016053 -6.2993675 -6.2993123 -6.2993101 -6.2992583 -6.2906879 -6.2864553 -6.2864547 -3.6383819 -3.6383721 -3.6303011 -2.7578243 -0.7878655 -0.7852521 -0.7727898 -0.4668202 -0.4632433 -0.4624220 -0.4598220 -0.4588265 -0.4569862 -0.4567091 -0.4561177 -0.4541772 -0.4528760 -0.4493409 -0.4483830 -0.4483446 -0.4471239 -0.4459670 -0.4445286 -0.4433559 -0.4425210 -0.4408771 -0.4374545 -0.4347045 -0.4338212 -0.4323974 -0.4317815 -0.4287789 -0.0337102 0.0368611 0.1415907 0.2532325 0.3644114 0.4051859 0.4594872 0.4655968 0.4793328 0.5098721 0.5216340 0.5403017 0.5636188 0.6064245 0.6223930 0.6432768 0.6454456 0.6554286 0.6687009 0.6810920 0.7292722 0.7488768 0.7542748 0.7984002 0.8331298 0.8735780 0.9332641 0.9771457 0.9913317 1.0224039 1.0695704 1.1037379 1.1560283 1.1603862 1.2379690 1.2683444 1.3420320 1.4378577 1.4382635 1.4634016 1.5127309 1.5616297 1.5971031 1.6047206 1.6305728 1.7197739 1.7490870 1.7971833 1.7974821 1.8356520 1.8861395 1.9264224 1.9654862 1.9675770 2.0516704 2.0715692 2.1359684 2.1601604 2.1996706 2.2063773 2.2337085 2.2410082 2.2759952 2.2851076 2.3388435 2.3392886 2.3842892 2.4286157 2.4373577 2.4837482 2.5435755 2.5524033 2.6281815 2.6289444 2.6482616 2.6993927 2.7383173 2.7518817 2.7722907 2.7955784 2.8369038 2.8416679 2.8590276 2.8826923 2.9374556 2.9508157 2.9989476 3.0066450 3.0179833 3.0468657 3.0786637 3.1362685 3.1568899 3.1848803 3.2018601 3.2059896 3.2568500 3.2727903 3.3015944 3.3245039 3.3610239 3.3676298 3.4345090 3.4438279 3.4539147 3.4886968 3.4960618 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.2 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.5 Wall Time for VxV (hns) : 0.1 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.550 1241.444 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.160 492.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.620 412.565 Mflops Seclr4(Backtransform (CPU)) : 0.170 372.390 Mflops TIME HAMILT (CPU) = 1.1, HNS = 3.9, HORB = 0.0, DIAG = 11.5 K= 0.10714 0.39286 0.05556 56 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188768 -7.0188768 -7.0133476 -7.0114117 -6.3327419 -6.3081777 -6.3081360 -6.3081300 -6.3080877 -6.3022704 -6.3022432 -6.3016155 -6.3016031 -6.2993675 -6.2993204 -6.2993006 -6.2992583 -6.2906879 -6.2864551 -6.2864550 -3.6383847 -3.6383720 -3.6303001 -2.7577800 -0.7886913 -0.7870532 -0.7728068 -0.4665364 -0.4643981 -0.4605975 -0.4578240 -0.4571905 -0.4565741 -0.4553342 -0.4544836 -0.4536350 -0.4525410 -0.4515647 -0.4505300 -0.4497706 -0.4478528 -0.4474360 -0.4466831 -0.4435050 -0.4412958 -0.4404074 -0.4370545 -0.4354122 -0.4325882 -0.4311950 -0.4307038 -0.4306130 -0.0398608 0.0882935 0.1545022 0.2404245 0.2852825 0.3726367 0.4444033 0.4662958 0.4680422 0.5151663 0.5378692 0.5499588 0.5803671 0.6133891 0.6256638 0.6377588 0.6519850 0.6614744 0.6757933 0.6842334 0.7093678 0.7598699 0.7873528 0.7944868 0.8697257 0.8787815 0.9225176 0.9475442 0.9813513 1.0052242 1.0443532 1.1097808 1.1733529 1.2147252 1.2665042 1.2878190 1.3069307 1.3475016 1.4631409 1.4896569 1.5321377 1.5659418 1.5837107 1.6441562 1.6918781 1.7077364 1.7473678 1.7810745 1.8160277 1.8626881 1.8738543 1.9117336 1.9387190 1.9957275 2.0427958 2.0766207 2.0925610 2.1079639 2.1719890 2.2195764 2.2710362 2.2767693 2.2873896 2.3318919 2.3532893 2.3653396 2.4008001 2.4099972 2.4335175 2.4801876 2.5173019 2.5534148 2.5806405 2.5840018 2.6250548 2.6408980 2.6528420 2.6970708 2.7598024 2.7772574 2.7933270 2.8202661 2.8684526 2.8858058 2.9219458 2.9291865 2.9647446 2.9873833 3.0086128 3.0140468 3.0427443 3.0790171 3.1122680 3.1278504 3.1629689 3.1856135 3.1988757 3.2252203 3.2739140 3.2984735 3.3953250 3.4279680 3.4815408 3.4906371 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.5 Wall Time for VxV (hns) : 0.1 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.190 3627.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.980 519.547 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.910 348.554 Mflops Seclr4(Backtransform (CPU)) : 0.110 582.832 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.9, HORB = 0.0, DIAG = 12.2 K= 0.10714 0.39286 0.16667 57 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133475 -7.0114117 -6.3327419 -6.3081778 -6.3081361 -6.3081299 -6.3080876 -6.3022705 -6.3022433 -6.3016159 -6.3016036 -6.2993677 -6.2993203 -6.2993006 -6.2992583 -6.2906882 -6.2864551 -6.2864549 -3.6383847 -3.6383720 -3.6303002 -2.7577802 -0.7886679 -0.7871340 -0.7728007 -0.4664262 -0.4642676 -0.4609209 -0.4580843 -0.4572028 -0.4566324 -0.4551520 -0.4545365 -0.4534281 -0.4529785 -0.4508357 -0.4504526 -0.4497482 -0.4481812 -0.4472926 -0.4466328 -0.4430124 -0.4415192 -0.4406249 -0.4373983 -0.4352818 -0.4328800 -0.4311933 -0.4309809 -0.4301962 -0.0342437 0.0901349 0.1314507 0.2552103 0.2752015 0.4003770 0.4482143 0.4686850 0.4703097 0.5094789 0.5380033 0.5483406 0.5680660 0.6127870 0.6246980 0.6370376 0.6506373 0.6621587 0.6734548 0.6765590 0.7188602 0.7375937 0.7925651 0.8094398 0.8553779 0.8723388 0.9134738 0.9650302 0.9803419 1.0172326 1.0292237 1.1364550 1.1491058 1.2101539 1.2725043 1.3098380 1.3301008 1.3542798 1.4327478 1.4801364 1.5340134 1.5668446 1.6082841 1.6408647 1.6841375 1.7136693 1.7522694 1.7758757 1.7850281 1.8533666 1.8987626 1.9194762 1.9459361 1.9883920 2.0291068 2.0560530 2.0904820 2.1183003 2.1616474 2.2173678 2.2375821 2.2953327 2.3079805 2.3515581 2.3569457 2.3762293 2.3858738 2.4287011 2.4500461 2.4608359 2.4758195 2.5137311 2.5656377 2.5993647 2.6207903 2.6281107 2.6617540 2.7417407 2.7470769 2.7658074 2.7867733 2.8506113 2.8751438 2.8931271 2.9078688 2.9502462 2.9597885 2.9662367 2.9928590 3.0416668 3.0579995 3.0917475 3.1331379 3.1572617 3.1905761 3.2288750 3.2384484 3.2568302 3.2636540 3.3563433 3.3713744 3.3882226 3.4368702 3.4485424 3.4887849 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5743.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.230 927.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.590 767.985 Mflops Seclr4(Backtransform (CPU)) : 0.090 716.859 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.5, HORB = 0.0, DIAG = 6.0 K= 0.10714 0.39286 0.27778 58 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133475 -7.0114117 -6.3327419 -6.3081779 -6.3081361 -6.3081299 -6.3080876 -6.3022705 -6.3022432 -6.3016161 -6.3016036 -6.2993677 -6.2993203 -6.2993006 -6.2992582 -6.2906881 -6.2864551 -6.2864549 -3.6383847 -3.6383720 -3.6303002 -2.7577805 -0.7886317 -0.7872577 -0.7727913 -0.4662702 -0.4640777 -0.4613764 -0.4584627 -0.4570282 -0.4566656 -0.4550414 -0.4545910 -0.4535796 -0.4530392 -0.4503710 -0.4498216 -0.4496753 -0.4484379 -0.4473342 -0.4465422 -0.4428897 -0.4415668 -0.4408165 -0.4376697 -0.4351024 -0.4333455 -0.4315708 -0.4311468 -0.4295989 -0.0241437 0.0924923 0.1059075 0.2317422 0.3111319 0.4294513 0.4513986 0.4735112 0.4758891 0.4983636 0.5382838 0.5451495 0.5522640 0.6095972 0.6230859 0.6363806 0.6484377 0.6623065 0.6657407 0.6762726 0.7207342 0.7303128 0.7692488 0.8186076 0.8670489 0.8758567 0.9051690 0.9419409 0.9814167 1.0269823 1.0573997 1.1096722 1.1581746 1.2168286 1.2724748 1.3104554 1.3648162 1.3886237 1.4325802 1.4749102 1.5204401 1.5370608 1.6085410 1.6608409 1.6822538 1.7038689 1.7431392 1.7711102 1.7905096 1.8403522 1.8733869 1.9278814 1.9547823 1.9997334 2.0389746 2.0629291 2.0816127 2.1377947 2.1699502 2.2154016 2.2170146 2.2620191 2.2989360 2.3221721 2.3379365 2.3676611 2.3884565 2.4244798 2.4532489 2.4569281 2.4830224 2.5295573 2.5748974 2.6002173 2.6083141 2.6367899 2.6703512 2.7226921 2.7470301 2.7797981 2.8101863 2.8326253 2.8595815 2.8840863 2.9155188 2.9418580 2.9649277 2.9942126 3.0451472 3.0737886 3.0899307 3.1260703 3.1588184 3.1801877 3.1980708 3.2321945 3.2560861 3.2796196 3.3218532 3.3473977 3.3598920 3.4039414 3.4168362 3.4313164 3.4659978 3.4881494 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1268 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1268 128 allocate hpanel 1.2 MB dimensions 1268 128 allocate spanelus 1.2 MB dimensions 1268 128 allocate slen 1.2 MB dimensions 1268 128 allocate x2 1.2 MB dimensions 1268 128 allocate legendre 16.1 MB dimensions 1268 13 128 allocate al,bl (row) 0.4 MB dimensions 1268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1268 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1268 4 allocate phsc 0.0 MB dimensions 1268 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5663.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 2398.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.660 1637.527 Mflops Seclr4(Backtransform (CPU)) : 0.130 491.623 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.8, HORB = 0.0, DIAG = 2.8 K= 0.10714 0.39286 0.38889 59 MATRIX SIZE 1268 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188768 -7.0188767 -7.0133474 -7.0114116 -6.3327419 -6.3081778 -6.3081359 -6.3081298 -6.3080874 -6.3022703 -6.3022429 -6.3016161 -6.3016035 -6.2993675 -6.2993203 -6.2993005 -6.2992580 -6.2906879 -6.2864550 -6.2864548 -3.6383847 -3.6383720 -3.6303002 -2.7577807 -0.7885994 -0.7873668 -0.7727829 -0.4661512 -0.4639238 -0.4617414 -0.4586630 -0.4569069 -0.4566495 -0.4550681 -0.4545640 -0.4540291 -0.4526154 -0.4502461 -0.4496800 -0.4490135 -0.4485649 -0.4474813 -0.4464427 -0.4434862 -0.4412088 -0.4408738 -0.4376687 -0.4349083 -0.4338482 -0.4321168 -0.4311324 -0.4291438 -0.0126902 0.0812647 0.0989173 0.2131044 0.3495252 0.4380394 0.4547934 0.4751535 0.4807987 0.4975550 0.5330474 0.5398268 0.5443618 0.6078701 0.6194410 0.6365951 0.6462723 0.6578512 0.6648669 0.6763551 0.7114195 0.7443087 0.7494464 0.8104043 0.8552831 0.8933052 0.9205398 0.9252637 0.9801694 1.0431713 1.0679531 1.0827559 1.1589536 1.2220810 1.2771581 1.3241777 1.3762989 1.4292414 1.4394794 1.4701749 1.5196349 1.5483240 1.5696768 1.6490141 1.6702242 1.6793721 1.7353432 1.7685460 1.7814371 1.8669498 1.8881907 1.9290480 1.9650384 1.9960459 2.0210988 2.0774267 2.1113633 2.1577681 2.1857975 2.1990257 2.2206276 2.2414814 2.2619894 2.2765934 2.3086446 2.3631269 2.3917895 2.3920559 2.4192166 2.4696824 2.5025860 2.5386815 2.5786699 2.6133779 2.6323493 2.6572119 2.6916115 2.7215791 2.7465212 2.7791186 2.8122475 2.8343773 2.8505258 2.8786376 2.9118575 2.9562960 2.9909726 3.0279270 3.0400736 3.0656747 3.1210405 3.1381524 3.1779493 3.1898022 3.2436613 3.2510420 3.2672273 3.2916607 3.3052116 3.3330064 3.3678175 3.3931860 3.4308638 3.4341287 3.4505061 3.4711289 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 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) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6280.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2302.969 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 1046.804 Mflops Seclr4(Backtransform (CPU)) : 0.100 650.250 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.10714 0.39286 0.50000 60 MATRIX SIZE 1275 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133475 -7.0114117 -6.3327419 -6.3081780 -6.3081359 -6.3081300 -6.3080876 -6.3022704 -6.3022431 -6.3016162 -6.3016038 -6.2993676 -6.2993205 -6.2993005 -6.2992583 -6.2906881 -6.2864550 -6.2864550 -3.6383847 -3.6383720 -3.6303003 -2.7577808 -0.7885866 -0.7874100 -0.7727797 -0.4661081 -0.4638708 -0.4618840 -0.4587127 -0.4568865 -0.4566300 -0.4551301 -0.4543670 -0.4543535 -0.4524020 -0.4502161 -0.4496320 -0.4488485 -0.4485000 -0.4475731 -0.4463941 -0.4438114 -0.4411186 -0.4408146 -0.4376014 -0.4347804 -0.4341216 -0.4323574 -0.4311292 -0.4289787 -0.0069148 0.0724414 0.1001209 0.2062169 0.3713668 0.4264524 0.4668174 0.4676265 0.4811285 0.5088715 0.5222481 0.5404277 0.5417327 0.6087974 0.6163424 0.6370492 0.6452773 0.6555923 0.6651096 0.6763964 0.7084645 0.7415585 0.7558476 0.8003991 0.8481133 0.8967479 0.9129985 0.9394689 1.0058803 1.0216837 1.0548964 1.0825818 1.1846790 1.2004344 1.2837558 1.3305675 1.3892718 1.4228864 1.4454567 1.4901726 1.5065918 1.5684619 1.5918540 1.5983946 1.6372928 1.6696054 1.7382085 1.7617363 1.8170493 1.8662414 1.8957162 1.8983979 1.9871255 2.0072323 2.0648148 2.0811983 2.0848357 2.1164662 2.1751394 2.1908192 2.2511672 2.2641827 2.2681915 2.2757220 2.3143608 2.3193002 2.3693141 2.3828098 2.3929426 2.4617078 2.5321298 2.5480398 2.5755609 2.5988250 2.6530722 2.6724600 2.6844148 2.7344536 2.7611526 2.8026827 2.8110410 2.8258916 2.8369651 2.8882103 2.9206418 2.9499074 2.9507940 3.0626322 3.0674463 3.0862349 3.0938055 3.1513791 3.1683272 3.1712077 3.2086167 3.2632021 3.2937791 3.3096905 3.3279271 3.3769494 3.3811413 3.3847961 3.4181394 3.4356777 3.4409797 3.4551594 3.4745618 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6207.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2381.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.340 1167.170 Mflops Seclr4(Backtransform (CPU)) : 0.100 629.031 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 3.4 K= 0.10714 0.46429 0.05556 61 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188768 -7.0188768 -7.0133475 -7.0114117 -6.3327438 -6.3081786 -6.3081348 -6.3081310 -6.3080864 -6.3022733 -6.3022435 -6.3016149 -6.3016023 -6.2993674 -6.2993258 -6.2992942 -6.2992584 -6.2906878 -6.2864551 -6.2864547 -3.6383862 -3.6383719 -3.6302996 -2.7577558 -0.7905254 -0.7868222 -0.7728005 -0.4657138 -0.4649274 -0.4605232 -0.4580483 -0.4572936 -0.4546166 -0.4538467 -0.4530324 -0.4525802 -0.4522573 -0.4517032 -0.4512241 -0.4510305 -0.4498050 -0.4489324 -0.4470146 -0.4436542 -0.4411096 -0.4396401 -0.4377990 -0.4352971 -0.4329057 -0.4308180 -0.4306628 -0.4305330 -0.0048100 0.0464688 0.1624593 0.2612951 0.2708039 0.3584840 0.4377768 0.4636227 0.4692690 0.5199635 0.5340160 0.5530222 0.5791118 0.6204608 0.6261829 0.6329612 0.6511957 0.6613933 0.6727782 0.6857930 0.7187124 0.7444265 0.7717406 0.8219939 0.8581126 0.8874091 0.9259264 0.9473397 0.9605947 0.9922525 1.0214642 1.1224574 1.2122084 1.2194011 1.2622976 1.3147266 1.3552713 1.3666212 1.4376008 1.5025012 1.5306761 1.5515859 1.5928128 1.6037738 1.6944888 1.7493828 1.7574307 1.8118404 1.8290675 1.8360772 1.8455637 1.9022577 1.9483383 1.9873950 2.0574647 2.0888853 2.1055950 2.1472619 2.1535064 2.1959766 2.2094568 2.2543340 2.2874048 2.2980649 2.3070090 2.3561897 2.3840388 2.3927066 2.4385362 2.4675719 2.4904873 2.5104115 2.6040641 2.6153675 2.6257818 2.6694338 2.6848511 2.7020764 2.7372231 2.7672405 2.7897713 2.8064719 2.8570845 2.8906943 2.9066996 2.9252124 2.9439588 2.9749793 2.9887079 3.0107263 3.0341547 3.0617531 3.0963551 3.1517733 3.1700574 3.1781450 3.2198757 3.2690127 3.2994387 3.3378969 3.3510922 3.4098716 3.4595534 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1278 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1278 128 allocate hpanel 1.2 MB dimensions 1278 128 allocate spanelus 1.2 MB dimensions 1278 128 allocate slen 1.2 MB dimensions 1278 128 allocate x2 1.2 MB dimensions 1278 128 allocate legendre 16.2 MB dimensions 1278 13 128 allocate al,bl (row) 0.4 MB dimensions 1278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1278 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1278 4 allocate phsc 0.0 MB dimensions 1278 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6325.263 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2319.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 1419.957 Mflops Seclr4(Backtransform (CPU)) : 0.100 641.064 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.10714 0.46429 0.16667 62 MATRIX SIZE 1278 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133474 -7.0114118 -6.3327438 -6.3081788 -6.3081350 -6.3081311 -6.3080863 -6.3022734 -6.3022437 -6.3016156 -6.3016028 -6.2993676 -6.2993258 -6.2992942 -6.2992582 -6.2906882 -6.2864552 -6.2864548 -3.6383862 -3.6383720 -3.6302997 -2.7577560 -0.7905003 -0.7868983 -0.7727943 -0.4656157 -0.4648486 -0.4607560 -0.4578611 -0.4575382 -0.4546908 -0.4535875 -0.4530633 -0.4528397 -0.4521149 -0.4515803 -0.4512559 -0.4509125 -0.4498902 -0.4488328 -0.4471210 -0.4431065 -0.4414093 -0.4396876 -0.4381182 -0.4351886 -0.4331686 -0.4310035 -0.4307989 -0.4301523 0.0008919 0.0481788 0.1481885 0.2348088 0.2870323 0.3951125 0.4417383 0.4662751 0.4709854 0.5180484 0.5277499 0.5512525 0.5715859 0.6169073 0.6238097 0.6321808 0.6503706 0.6617710 0.6713155 0.6776327 0.7216761 0.7257468 0.7930155 0.8169799 0.8539851 0.8754177 0.9186582 0.9338021 0.9677172 1.0305153 1.0362113 1.0996915 1.1815141 1.2175717 1.3042280 1.3248485 1.3657748 1.4023229 1.4221677 1.4711135 1.5221572 1.5503376 1.6028370 1.6376608 1.6856224 1.7033706 1.7550708 1.7726688 1.8218538 1.8423553 1.9143158 1.9250346 1.9576881 1.9827102 2.0150495 2.0584413 2.0933365 2.1212551 2.1507948 2.1940715 2.2363639 2.2508565 2.2896905 2.3087124 2.3334613 2.3781435 2.4116486 2.4255503 2.4288833 2.4513766 2.4866247 2.5037895 2.5508781 2.5609509 2.5957050 2.6299547 2.6760345 2.7247613 2.7531533 2.7694735 2.8026275 2.8449792 2.8870823 2.9040051 2.9090766 2.9297376 2.9476782 2.9727258 2.9867808 3.0222531 3.0504651 3.0797613 3.1305216 3.1606674 3.1905328 3.2078892 3.2410055 3.2570971 3.3145710 3.3677713 3.3713994 3.4210075 3.4316866 3.4852744 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6251.313 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2266.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.550 1774.566 Mflops Seclr4(Backtransform (CPU)) : 0.120 536.800 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.10714 0.46429 0.27778 63 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133474 -7.0114117 -6.3327438 -6.3081789 -6.3081349 -6.3081310 -6.3080863 -6.3022733 -6.3022434 -6.3016156 -6.3016026 -6.2993677 -6.2993258 -6.2992940 -6.2992582 -6.2906880 -6.2864551 -6.2864548 -3.6383862 -3.6383719 -3.6302997 -2.7577563 -0.7904618 -0.7870147 -0.7727849 -0.4654768 -0.4647274 -0.4611055 -0.4578813 -0.4573921 -0.4548051 -0.4537044 -0.4531438 -0.4527187 -0.4520001 -0.4514418 -0.4512284 -0.4508256 -0.4498318 -0.4487587 -0.4471152 -0.4429329 -0.4416131 -0.4395861 -0.4383836 -0.4350596 -0.4336122 -0.4315577 -0.4307733 -0.4296302 0.0106276 0.0517840 0.1310867 0.1991026 0.3216286 0.4329929 0.4500382 0.4706369 0.4742419 0.5056744 0.5245295 0.5475016 0.5570519 0.6126587 0.6193125 0.6309653 0.6491900 0.6618269 0.6652771 0.6746167 0.7083008 0.7337364 0.7657017 0.8366533 0.8626959 0.8838468 0.8995866 0.9200480 0.9862449 0.9989349 1.0644482 1.1411964 1.1533571 1.1928377 1.3372450 1.3435780 1.3847298 1.4121707 1.4455514 1.4841841 1.5051167 1.5407995 1.5742781 1.6174820 1.6423997 1.7444358 1.7488918 1.7795022 1.8119507 1.8576554 1.8766271 1.9220607 1.9585848 1.9930623 2.0268191 2.0676576 2.0928805 2.1156308 2.1481302 2.2036553 2.2265416 2.2460012 2.2947646 2.2995278 2.3312108 2.3478244 2.3769867 2.4228206 2.4392352 2.4568055 2.4969550 2.5089438 2.5555794 2.5863297 2.6061316 2.6188797 2.6422824 2.6975338 2.7366793 2.7725907 2.7813057 2.8495014 2.8776985 2.9106544 2.9283780 2.9320438 2.9561704 3.0183239 3.0395187 3.0680415 3.0941115 3.1174633 3.1344789 3.1834107 3.2166377 3.2353423 3.2616134 3.3024094 3.3202096 3.3347819 3.3883378 3.4184677 3.4222127 3.4443732 3.4782950 3.4886544 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6192.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 2348.906 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 1121.288 Mflops Seclr4(Backtransform (CPU)) : 0.120 533.432 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.10714 0.46429 0.38889 64 MATRIX SIZE 1269 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133474 -7.0114118 -6.3327438 -6.3081789 -6.3081348 -6.3081310 -6.3080862 -6.3022732 -6.3022433 -6.3016156 -6.3016025 -6.2993677 -6.2993259 -6.2992940 -6.2992581 -6.2906880 -6.2864550 -6.2864548 -3.6383862 -3.6383719 -3.6302998 -2.7577566 -0.7904280 -0.7871169 -0.7727766 -0.4653800 -0.4646207 -0.4614097 -0.4578592 -0.4571972 -0.4549300 -0.4538529 -0.4534134 -0.4523167 -0.4518652 -0.4514449 -0.4511675 -0.4506673 -0.4497813 -0.4488557 -0.4468687 -0.4436559 -0.4412495 -0.4394757 -0.4383492 -0.4349540 -0.4340722 -0.4321029 -0.4307533 -0.4292151 0.0203288 0.0572791 0.1169242 0.1722776 0.3569742 0.4486120 0.4643622 0.4730035 0.4832695 0.4911225 0.5245425 0.5373329 0.5426957 0.6110287 0.6141762 0.6301381 0.6482510 0.6577810 0.6637546 0.6742128 0.7007398 0.7430032 0.7475604 0.8321598 0.8707825 0.8803871 0.8956745 0.9271157 0.9819876 1.0179219 1.0561635 1.0894808 1.1918784 1.2312616 1.3079164 1.3661647 1.4034682 1.4355317 1.4689187 1.4854320 1.5060574 1.5298304 1.5614501 1.5845305 1.6333590 1.7216656 1.7347622 1.7783356 1.8062299 1.8485868 1.9004492 1.9274628 1.9487751 2.0259525 2.0376293 2.0757183 2.0936684 2.1338549 2.1716409 2.1876632 2.1920411 2.2286395 2.2581464 2.2968419 2.3315143 2.3534243 2.3766401 2.3859375 2.4127317 2.4410418 2.4683127 2.5354142 2.5817232 2.5903212 2.6292194 2.6468437 2.6822743 2.7092087 2.7210118 2.7699637 2.7827619 2.8077791 2.8318439 2.8870937 2.9154554 2.9641093 2.9931018 3.0349893 3.0824614 3.1057751 3.1379837 3.1559971 3.1821377 3.2097629 3.2176676 3.2528904 3.2756286 3.2866855 3.3036723 3.3417348 3.3825337 3.4054756 3.4310099 3.4409962 3.4592736 3.4954648 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1265 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1265 128 allocate hpanel 1.2 MB dimensions 1265 128 allocate spanelus 1.2 MB dimensions 1265 128 allocate slen 1.2 MB dimensions 1265 128 allocate x2 1.2 MB dimensions 1265 128 allocate legendre 16.1 MB dimensions 1265 13 128 allocate al,bl (row) 0.4 MB dimensions 1265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1265 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1265 4 allocate phsc 0.0 MB dimensions 1265 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5623.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.920 2200.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.870 1443.340 Mflops Seclr4(Backtransform (CPU)) : 0.090 711.211 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.10714 0.46429 0.50000 65 MATRIX SIZE 1265 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188767 -7.0133473 -7.0114117 -6.3327438 -6.3081790 -6.3081347 -6.3081309 -6.3080862 -6.3022731 -6.3022432 -6.3016158 -6.3016027 -6.2993676 -6.2993259 -6.2992941 -6.2992578 -6.2906879 -6.2864550 -6.2864547 -3.6383862 -3.6383719 -3.6302998 -2.7577567 -0.7904146 -0.7871573 -0.7727733 -0.4653497 -0.4645809 -0.4615257 -0.4578098 -0.4571359 -0.4549803 -0.4538940 -0.4535380 -0.4522152 -0.4516683 -0.4513576 -0.4513289 -0.4505272 -0.4497838 -0.4489386 -0.4467145 -0.4440618 -0.4410730 -0.4394465 -0.4382475 -0.4349056 -0.4342878 -0.4323337 -0.4307448 -0.4290602 0.0244130 0.0609767 0.1105103 0.1620729 0.3755348 0.4482261 0.4654270 0.4709919 0.4841139 0.5085337 0.5150033 0.5270910 0.5399210 0.6107805 0.6123001 0.6299325 0.6478940 0.6555119 0.6638873 0.6741403 0.6984690 0.7357696 0.7576538 0.8198796 0.8645900 0.8894008 0.8907761 0.9310699 1.0160150 1.0251922 1.0427159 1.0444085 1.2230108 1.2434600 1.2982661 1.3791120 1.4120951 1.4268879 1.4617460 1.4711423 1.5279858 1.5295116 1.5686844 1.5866306 1.6547603 1.6622204 1.7128115 1.7818670 1.8264071 1.8284350 1.8998539 1.9283505 2.0225804 2.0379960 2.0428064 2.0536216 2.0807448 2.1131206 2.1364905 2.1826447 2.2160753 2.2522325 2.2791654 2.2970251 2.3061527 2.3271610 2.3672936 2.3789304 2.3888101 2.4260405 2.5085138 2.5441097 2.5682422 2.6057540 2.6117534 2.6584585 2.6661721 2.7147683 2.7675639 2.7697174 2.7949816 2.8050228 2.8487464 2.8835852 2.8916701 2.9210753 2.9919457 3.0592947 3.0811602 3.1305664 3.1356774 3.1625507 3.2165705 3.2210318 3.2441401 3.2574739 3.2898367 3.2955837 3.3023258 3.3267195 3.3789357 3.4023061 3.4227663 3.4378770 3.4513925 3.4752394 3.4833510 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1276 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1276 128 allocate hpanel 1.2 MB dimensions 1276 128 allocate spanelus 1.2 MB dimensions 1276 128 allocate slen 1.2 MB dimensions 1276 128 allocate x2 1.2 MB dimensions 1276 128 allocate legendre 16.2 MB dimensions 1276 13 128 allocate al,bl (row) 0.4 MB dimensions 1276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1276 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1276 4 allocate phsc 0.0 MB dimensions 1276 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 4.0 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 3297.702 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.290 1610.506 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.910 951.914 Mflops Seclr4(Backtransform (CPU)) : 0.120 546.117 Mflops TIME HAMILT (CPU) = 1.0, HNS = 4.5, HORB = 0.0, DIAG = 4.5 K= 0.17857 0.17857 0.05556 66 MATRIX SIZE 1276 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133477 -7.0114116 -6.3327334 -6.3081766 -6.3081386 -6.3081280 -6.3080897 -6.3022568 -6.3022425 -6.3016188 -6.3016072 -6.2993671 -6.2993298 -6.2992962 -6.2992575 -6.2906881 -6.2864553 -6.2864549 -3.6383751 -3.6383750 -3.6303023 -2.7578892 -0.7880850 -0.7775295 -0.7752416 -0.4686446 -0.4636182 -0.4616262 -0.4608154 -0.4592469 -0.4584617 -0.4580002 -0.4559190 -0.4546690 -0.4518231 -0.4517883 -0.4512710 -0.4473873 -0.4470624 -0.4430187 -0.4426541 -0.4422976 -0.4420707 -0.4419200 -0.4361924 -0.4346782 -0.4330458 -0.4315922 -0.4313779 -0.4304084 -0.1063243 0.1258997 0.1779397 0.2064807 0.3492513 0.3715137 0.4527074 0.4699983 0.4947522 0.5350578 0.5360120 0.5429642 0.5603480 0.5858025 0.6306630 0.6460530 0.6658535 0.6684214 0.6742583 0.6754355 0.6987945 0.7758718 0.7841613 0.8379183 0.8666272 0.8870135 0.9226962 0.9579515 0.9878748 1.0429361 1.0576424 1.0856537 1.1247926 1.1595071 1.1711745 1.2764877 1.3026117 1.3536238 1.4408445 1.4606782 1.4761595 1.5022211 1.5592550 1.5657634 1.6063325 1.6441509 1.7616723 1.7959755 1.8307901 1.8502440 1.8906093 1.9934014 2.0188217 2.0293188 2.0464460 2.0750952 2.1476538 2.1853462 2.1950674 2.2566773 2.2655829 2.2917088 2.3206558 2.3518030 2.3773436 2.4340667 2.4534779 2.4735890 2.5130265 2.5382370 2.5488838 2.5688373 2.6097517 2.6264461 2.6481410 2.6952421 2.7090146 2.7255322 2.7956564 2.7990507 2.8332380 2.8638757 2.8959825 2.8985396 2.9137693 2.9592338 2.9651031 3.0006625 3.0083935 3.0535275 3.0656185 3.0860606 3.1378658 3.1566842 3.1767531 3.1818312 3.2025694 3.2251023 3.2516688 3.2822179 3.2868306 3.3255456 3.3356339 3.3637696 3.3856541 3.4086623 3.4255250 3.4722822 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1276 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1276 128 allocate hpanel 1.2 MB dimensions 1276 128 allocate spanelus 1.2 MB dimensions 1276 128 allocate slen 1.2 MB dimensions 1276 128 allocate x2 1.2 MB dimensions 1276 128 allocate legendre 16.2 MB dimensions 1276 13 128 allocate al,bl (row) 0.4 MB dimensions 1276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1276 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1276 4 allocate phsc 0.0 MB dimensions 1276 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6295.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.050 1013.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.660 756.850 Mflops Seclr4(Backtransform (CPU)) : 0.130 504.108 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.3, HORB = 0.0, DIAG = 6.0 K= 0.17857 0.17857 0.16667 67 MATRIX SIZE 1276 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133478 -7.0114117 -6.3327334 -6.3081766 -6.3081387 -6.3081280 -6.3080896 -6.3022571 -6.3022420 -6.3016191 -6.3016070 -6.2993671 -6.2993299 -6.2992962 -6.2992574 -6.2906882 -6.2864554 -6.2864549 -3.6383751 -3.6383750 -3.6303023 -2.7578893 -0.7881894 -0.7775160 -0.7752325 -0.4684406 -0.4633663 -0.4617975 -0.4613221 -0.4592598 -0.4588576 -0.4583848 -0.4562299 -0.4543386 -0.4520824 -0.4510894 -0.4503162 -0.4472932 -0.4469545 -0.4433560 -0.4426665 -0.4424186 -0.4419337 -0.4416770 -0.4359499 -0.4357639 -0.4330268 -0.4318816 -0.4312611 -0.4299530 -0.0996321 0.0846247 0.2063086 0.2216925 0.3477660 0.3812412 0.4451863 0.4705786 0.4905133 0.5176959 0.5288957 0.5349316 0.5795375 0.5970371 0.6308346 0.6439776 0.6606027 0.6648145 0.6778763 0.6856819 0.7000927 0.7810004 0.7832160 0.8107837 0.8644331 0.9065944 0.9193536 0.9670980 0.9754028 1.0343283 1.0417916 1.0818483 1.1283917 1.1674144 1.2015365 1.2556217 1.3502786 1.3582396 1.4088589 1.4197959 1.4380576 1.5361153 1.5692314 1.5773347 1.6565134 1.7012650 1.7445968 1.7788768 1.8109681 1.8314863 1.8748827 1.9927728 2.0073962 2.0449075 2.0669085 2.0718984 2.1344944 2.1414054 2.1774083 2.2418930 2.2423884 2.2939841 2.3391539 2.3731741 2.4033789 2.4331471 2.4469991 2.4864610 2.5322052 2.5378268 2.5385047 2.5635375 2.5900687 2.6365748 2.6452260 2.6725701 2.6788579 2.7584826 2.7801547 2.8287563 2.8403095 2.8564052 2.9041180 2.9127878 2.9486785 2.9491356 2.9785851 2.9919370 3.0227857 3.0648205 3.0656694 3.0860784 3.1110684 3.1447616 3.1552441 3.1732396 3.2118832 3.2305967 3.2842431 3.2978220 3.3172810 3.3438313 3.3667492 3.3887437 3.4040514 3.4303764 3.4394792 3.4618237 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 162 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 6827.943 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2301.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.460 1110.235 Mflops Seclr4(Backtransform (CPU)) : 0.100 653.224 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.17857 0.17857 0.27778 68 MATRIX SIZE 1270 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133477 -7.0114116 -6.3327334 -6.3081763 -6.3081385 -6.3081279 -6.3080896 -6.3022568 -6.3022423 -6.3016186 -6.3016069 -6.2993670 -6.2993298 -6.2992961 -6.2992573 -6.2906880 -6.2864551 -6.2864548 -3.6383751 -3.6383750 -3.6303024 -2.7578896 -0.7883490 -0.7774955 -0.7752186 -0.4681160 -0.4629860 -0.4625667 -0.4613804 -0.4598732 -0.4593144 -0.4582019 -0.4566583 -0.4540845 -0.4524664 -0.4499765 -0.4491478 -0.4472159 -0.4467227 -0.4438372 -0.4426677 -0.4425976 -0.4419867 -0.4411700 -0.4368062 -0.4356023 -0.4330041 -0.4323431 -0.4317930 -0.4291056 -0.0869703 0.0456991 0.2060392 0.2654024 0.3455693 0.3994548 0.4242460 0.4719897 0.4794575 0.5126925 0.5178730 0.5342714 0.5970861 0.5972102 0.6311044 0.6430206 0.6566648 0.6604221 0.6805045 0.6978007 0.7026996 0.7826990 0.7834518 0.7907298 0.8606369 0.9085613 0.9331446 0.9439317 0.9706995 1.0155162 1.0610287 1.0965124 1.1299559 1.1637410 1.2071749 1.2637691 1.3320299 1.3349673 1.4115869 1.4383196 1.4523874 1.5429191 1.5613824 1.6293151 1.6587805 1.7124716 1.7439260 1.7689633 1.8011989 1.8614384 1.8743057 1.9552628 1.9698847 2.0404843 2.0481859 2.0684773 2.1225404 2.1335349 2.1950387 2.2294123 2.2363338 2.3044272 2.3299418 2.3556304 2.4037071 2.4199608 2.4648339 2.4821687 2.5118353 2.5267332 2.5524417 2.5551696 2.5892822 2.6111643 2.6907811 2.7038053 2.7283828 2.7800697 2.7852057 2.8181719 2.8493277 2.8675478 2.8748304 2.8770238 2.9295905 2.9566403 2.9792042 2.9963721 3.0058814 3.0653657 3.0716993 3.1300615 3.1474355 3.1623710 3.1811362 3.1973214 3.2251814 3.2561044 3.2573940 3.2917940 3.3420526 3.3485972 3.3719411 3.3816818 3.4228203 3.4469794 3.4706884 3.4805461 3.4885737 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1279 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1279 128 allocate hpanel 1.2 MB dimensions 1279 128 allocate spanelus 1.2 MB dimensions 1279 128 allocate slen 1.2 MB dimensions 1279 128 allocate x2 1.2 MB dimensions 1279 128 allocate legendre 16.2 MB dimensions 1279 13 128 allocate al,bl (row) 0.4 MB dimensions 1279 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1279 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1279 4 allocate phsc 0.0 MB dimensions 1279 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 162 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5811.780 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 2249.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.960 1423.293 Mflops Seclr4(Backtransform (CPU)) : 0.090 736.128 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.4, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.17857 0.38889 69 MATRIX SIZE 1279 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192342 -7.0188772 -7.0188769 -7.0133477 -7.0114118 -6.3327334 -6.3081767 -6.3081386 -6.3081281 -6.3080895 -6.3022571 -6.3022423 -6.3016189 -6.3016076 -6.2993674 -6.2993298 -6.2992963 -6.2992571 -6.2906883 -6.2864550 -6.2864549 -3.6383751 -3.6383750 -3.6303025 -2.7578899 -0.7884891 -0.7774777 -0.7752065 -0.4678400 -0.4631913 -0.4626852 -0.4613484 -0.4605629 -0.4593940 -0.4580062 -0.4569976 -0.4540014 -0.4527749 -0.4490321 -0.4481903 -0.4471409 -0.4466206 -0.4442441 -0.4428451 -0.4426655 -0.4420600 -0.4407786 -0.4373114 -0.4353134 -0.4330510 -0.4327353 -0.4324250 -0.4284993 -0.0708010 0.0135178 0.2057963 0.3057060 0.3437128 0.3918689 0.4228509 0.4693109 0.4739226 0.5101718 0.5144782 0.5342645 0.5860436 0.6091994 0.6313420 0.6454707 0.6540030 0.6556267 0.6834220 0.6926169 0.7220438 0.7742420 0.7842556 0.7904347 0.8475507 0.8966370 0.9175550 0.9606481 0.9709894 1.0428133 1.0553028 1.0935715 1.1221885 1.1708388 1.2186064 1.2454263 1.2870114 1.3473784 1.4002123 1.4922906 1.5143239 1.5266059 1.5487798 1.6341677 1.6746183 1.7026048 1.7471728 1.7488113 1.8132411 1.8186832 1.9197731 1.9561726 1.9864680 1.9962016 2.0309661 2.0563000 2.1230366 2.1673390 2.1886236 2.1922453 2.2033660 2.2876836 2.3488156 2.3725475 2.3818797 2.4057147 2.4526872 2.4617425 2.4937886 2.5188364 2.5673130 2.5702367 2.6372478 2.6556932 2.6971915 2.7339785 2.7433993 2.7640071 2.7737034 2.7959394 2.8205173 2.8466450 2.8901373 2.9118699 2.9250549 2.9591616 2.9994101 3.0047100 3.0375702 3.0477109 3.0728647 3.0829818 3.1783091 3.1838137 3.1963445 3.2205275 3.2410573 3.2725488 3.2731452 3.2975605 3.3135315 3.3558141 3.3760374 3.3969898 3.4157551 3.4235087 3.4572381 3.4894708 3.4979782 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6280.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2277.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.600 1062.909 Mflops Seclr4(Backtransform (CPU)) : 0.080 817.893 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.17857 0.17857 0.50000 70 MATRIX SIZE 1275 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188771 -7.0188768 -7.0133477 -7.0114117 -6.3327334 -6.3081768 -6.3081387 -6.3081279 -6.3080893 -6.3022565 -6.3022421 -6.3016183 -6.3016079 -6.2993676 -6.2993300 -6.2992961 -6.2992570 -6.2906880 -6.2864551 -6.2864550 -3.6383751 -3.6383750 -3.6303024 -2.7578900 -0.7885442 -0.7774707 -0.7752017 -0.4677280 -0.4634078 -0.4625847 -0.4613336 -0.4607847 -0.4594326 -0.4579169 -0.4571215 -0.4539861 -0.4528837 -0.4486601 -0.4477802 -0.4469021 -0.4468669 -0.4443959 -0.4429705 -0.4426611 -0.4420950 -0.4406347 -0.4373990 -0.4351912 -0.4331599 -0.4328177 -0.4327132 -0.4282855 -0.0609095 -0.0017405 0.2056991 0.3316279 0.3429985 0.3679485 0.4371669 0.4617820 0.4749458 0.5072220 0.5157915 0.5347285 0.5787214 0.6133501 0.6314329 0.6486121 0.6519273 0.6530050 0.6861304 0.6887433 0.7310847 0.7707447 0.7817962 0.8062065 0.8243858 0.8868856 0.9180444 0.9576978 1.0044619 1.0479861 1.0484387 1.0629653 1.1668276 1.1685218 1.1824218 1.2443485 1.2829434 1.3614003 1.3951297 1.4809002 1.5404231 1.5418473 1.5721789 1.6029575 1.6878637 1.7091397 1.7370496 1.7742983 1.7746303 1.7892023 1.9308251 1.9598586 1.9945983 2.0303577 2.0474130 2.0687615 2.0908718 2.1193058 2.1691873 2.1764396 2.2224027 2.3204710 2.3212053 2.3432360 2.4145375 2.4185651 2.4271230 2.4330497 2.5235853 2.5376309 2.5528188 2.5799324 2.6470633 2.6642626 2.6987550 2.7208139 2.7637413 2.7669141 2.7739508 2.7910930 2.8210100 2.8302516 2.8750367 2.9176201 2.9177459 2.9624488 3.0166568 3.0193114 3.0525721 3.0758025 3.0931889 3.1026234 3.1293033 3.1619398 3.1804667 3.2105963 3.2481611 3.2533533 3.2729238 3.2974880 3.3646544 3.3679952 3.3694305 3.3762225 3.4346440 3.4555264 3.4596362 3.4701181 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5689.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 2354.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.420 1128.586 Mflops Seclr4(Backtransform (CPU)) : 0.080 806.450 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.17857 0.25000 0.05556 71 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133476 -7.0114116 -6.3327377 -6.3081825 -6.3081344 -6.3081320 -6.3080834 -6.3022603 -6.3022463 -6.3016164 -6.3016060 -6.2993671 -6.2993152 -6.2993096 -6.2992564 -6.2906880 -6.2864552 -6.2864548 -3.6383785 -3.6383749 -3.6303012 -2.7578357 -0.7875630 -0.7808932 -0.7757808 -0.4680987 -0.4637566 -0.4614080 -0.4599279 -0.4583383 -0.4575559 -0.4573534 -0.4558354 -0.4550867 -0.4519566 -0.4515866 -0.4506334 -0.4478688 -0.4476962 -0.4438188 -0.4437512 -0.4427131 -0.4421002 -0.4417278 -0.4361145 -0.4352882 -0.4325564 -0.4319003 -0.4311336 -0.4304447 -0.0854364 0.1375173 0.1761717 0.1987394 0.3260454 0.3578762 0.4581821 0.4704983 0.4905231 0.5050987 0.5372204 0.5502586 0.5578829 0.5801456 0.6356648 0.6419492 0.6612127 0.6653305 0.6707529 0.6781901 0.6871729 0.7777926 0.7941674 0.8066188 0.8576503 0.8981542 0.9502117 0.9662028 1.0241735 1.0436218 1.0927307 1.0990352 1.1078617 1.1544570 1.1764209 1.2495801 1.3380835 1.3871797 1.4318312 1.4706145 1.4933368 1.5149717 1.5573958 1.5810138 1.6088010 1.6655544 1.7964809 1.8184159 1.8455063 1.8946427 1.9109815 1.9304997 1.9805061 1.9963548 2.0222462 2.0839850 2.1093481 2.1488586 2.1795414 2.2166012 2.2598293 2.2905833 2.3162611 2.3383164 2.3814880 2.3897667 2.4078803 2.4499039 2.4678521 2.5070496 2.5330895 2.5449724 2.5577508 2.5922962 2.6286032 2.6779130 2.7214206 2.7428300 2.7755464 2.7963210 2.8267423 2.8545182 2.8890879 2.8985748 2.9570885 2.9805003 2.9948627 3.0041004 3.0320657 3.0460008 3.0607924 3.0718250 3.1236432 3.1589651 3.1626845 3.1809220 3.2087455 3.2313313 3.2642196 3.2928229 3.3161251 3.3420034 3.3491783 3.3745652 3.4282120 3.4612725 3.4736505 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5676.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2270.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.170 1255.636 Mflops Seclr4(Backtransform (CPU)) : 0.080 805.180 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.2, HORB = 0.0, DIAG = 3.3 K= 0.17857 0.25000 0.16667 72 MATRIX SIZE 1269 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133476 -7.0114116 -6.3327377 -6.3081823 -6.3081343 -6.3081320 -6.3080834 -6.3022605 -6.3022460 -6.3016164 -6.3016060 -6.2993670 -6.2993151 -6.2993096 -6.2992565 -6.2906880 -6.2864551 -6.2864548 -3.6383785 -3.6383749 -3.6303012 -2.7578359 -0.7876562 -0.7808759 -0.7757704 -0.4679310 -0.4635627 -0.4618857 -0.4599387 -0.4583258 -0.4581968 -0.4573913 -0.4562375 -0.4545063 -0.4522231 -0.4509435 -0.4500798 -0.4478090 -0.4475196 -0.4439280 -0.4437491 -0.4427939 -0.4422964 -0.4415465 -0.4360135 -0.4358981 -0.4325803 -0.4321425 -0.4312127 -0.4300029 -0.0791140 0.1006149 0.1799930 0.2328536 0.3218203 0.3721228 0.4452958 0.4723418 0.4917652 0.4940593 0.5350846 0.5372358 0.5704678 0.5943621 0.6353662 0.6392369 0.6579210 0.6639733 0.6718749 0.6811612 0.6917442 0.7678644 0.7849160 0.8077637 0.8791598 0.9007393 0.9295326 0.9741527 0.9754889 1.0381107 1.0826670 1.1194121 1.1358908 1.1455507 1.2311127 1.2495421 1.3447822 1.3534137 1.4284078 1.4416857 1.4806668 1.5225349 1.5597578 1.6031590 1.6601539 1.7166230 1.7604266 1.8074610 1.8328808 1.8411412 1.9061733 1.9527092 1.9671077 1.9992654 2.0508379 2.0673466 2.0838987 2.1389476 2.1883474 2.1994099 2.2534816 2.2891833 2.3046020 2.3653609 2.3720163 2.4027261 2.4398167 2.4489176 2.4603080 2.4777748 2.5167639 2.5443523 2.5870297 2.6189000 2.6576231 2.6683172 2.7071590 2.7186797 2.7488944 2.7880425 2.8248223 2.8804624 2.8950036 2.9282676 2.9493497 2.9567299 3.0044142 3.0170089 3.0238978 3.0528187 3.0618000 3.0805321 3.0991523 3.1590347 3.1863833 3.2188409 3.2260962 3.2473432 3.3037503 3.3082501 3.3286787 3.3566081 3.3689636 3.3976463 3.4127246 3.4338268 3.4865222 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5252.264 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 2409.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.840 1484.336 Mflops Seclr4(Backtransform (CPU)) : 0.100 649.192 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.2, HORB = 0.0, DIAG = 2.9 K= 0.17857 0.25000 0.27778 73 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133476 -7.0114117 -6.3327377 -6.3081823 -6.3081343 -6.3081320 -6.3080833 -6.3022603 -6.3022459 -6.3016163 -6.3016060 -6.2993670 -6.2993152 -6.2993096 -6.2992564 -6.2906880 -6.2864551 -6.2864548 -3.6383784 -3.6383749 -3.6303012 -2.7578362 -0.7877986 -0.7808496 -0.7757547 -0.4676797 -0.4632804 -0.4625336 -0.4599418 -0.4590132 -0.4583217 -0.4573063 -0.4565803 -0.4540707 -0.4525551 -0.4500726 -0.4492785 -0.4477817 -0.4472096 -0.4441502 -0.4437994 -0.4431001 -0.4425647 -0.4411450 -0.4366837 -0.4355716 -0.4327984 -0.4323484 -0.4317818 -0.4292615 -0.0673014 0.0645375 0.1806700 0.2694247 0.3189846 0.3954146 0.4189548 0.4741723 0.4825499 0.4986155 0.5259829 0.5324045 0.5832117 0.6031222 0.6344407 0.6373717 0.6545258 0.6594158 0.6747121 0.6836323 0.7009042 0.7473001 0.7769238 0.8164690 0.8756870 0.9177556 0.9222796 0.9378933 0.9854583 1.0208821 1.0816818 1.1119824 1.1544850 1.1869380 1.2131994 1.2796964 1.3290155 1.3494646 1.4322474 1.4505213 1.4660102 1.5339042 1.5587469 1.6421010 1.6704648 1.7325312 1.7510630 1.7940407 1.8044419 1.8513369 1.9037416 1.9348974 1.9572502 1.9750444 2.0219870 2.0822659 2.1009999 2.1186335 2.1875841 2.2139582 2.2701270 2.2790544 2.2829169 2.3312144 2.3668912 2.3820162 2.4262786 2.4501759 2.4780544 2.5093121 2.5348802 2.5540214 2.5948295 2.6059231 2.6495418 2.6954023 2.7038489 2.7279273 2.7491780 2.8179592 2.8189093 2.8751430 2.8969002 2.9043055 2.9231136 2.9571775 2.9872535 3.0125260 3.0342605 3.0598423 3.0928922 3.1089125 3.1446951 3.1783866 3.2080280 3.2316582 3.2456536 3.2636700 3.2937979 3.3129875 3.3500494 3.3723455 3.3925110 3.4178808 3.4279412 3.4547069 3.4700114 3.4903225 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5676.523 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2296.121 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.640 1032.095 Mflops Seclr4(Backtransform (CPU)) : 0.080 810.213 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.17857 0.25000 0.38889 74 MATRIX SIZE 1269 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133475 -7.0114116 -6.3327377 -6.3081824 -6.3081342 -6.3081320 -6.3080831 -6.3022603 -6.3022460 -6.3016164 -6.3016067 -6.2993670 -6.2993151 -6.2993094 -6.2992562 -6.2906882 -6.2864550 -6.2864548 -3.6383784 -3.6383749 -3.6303013 -2.7578365 -0.7879234 -0.7808268 -0.7757409 -0.4674713 -0.4630987 -0.4629823 -0.4599660 -0.4595480 -0.4583753 -0.4571578 -0.4567863 -0.4538831 -0.4527773 -0.4493702 -0.4485217 -0.4477521 -0.4470011 -0.4445290 -0.4438349 -0.4434205 -0.4427891 -0.4407872 -0.4368876 -0.4352665 -0.4332109 -0.4324483 -0.4323487 -0.4287172 -0.0527028 0.0350033 0.1809202 0.2966636 0.3242686 0.3867184 0.4228301 0.4735436 0.4759416 0.5047344 0.5180328 0.5292400 0.5837929 0.6100801 0.6351638 0.6384031 0.6503284 0.6547455 0.6771979 0.6836557 0.7136865 0.7352372 0.7631417 0.8243778 0.8662510 0.8812792 0.9387033 0.9586469 0.9949825 1.0264167 1.0577958 1.1071662 1.1561280 1.1927596 1.2214384 1.2843957 1.2950102 1.3874630 1.4351340 1.4776856 1.5043822 1.5294245 1.5417929 1.6204279 1.6871971 1.7245949 1.7369657 1.7862010 1.7976293 1.8596236 1.9020026 1.9162835 1.9674974 1.9719137 2.0217055 2.0776719 2.1167519 2.1518952 2.1557144 2.1843364 2.2305482 2.2489977 2.3165076 2.3374140 2.3489513 2.3748161 2.4242823 2.4326857 2.4881814 2.5154853 2.5443973 2.5563916 2.5873391 2.6490858 2.6709671 2.6953000 2.6974595 2.7335977 2.7643317 2.7908379 2.8368963 2.8643705 2.8767438 2.9016758 2.9317639 2.9685690 3.0142225 3.0332669 3.0464821 3.0722067 3.0972557 3.1186790 3.1409347 3.1880723 3.2052078 3.2456153 3.2514779 3.2687156 3.2825087 3.2981375 3.3566162 3.3709456 3.4169574 3.4383846 3.4449697 3.4562337 3.4648946 3.4991525 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5314.543 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2277.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.370 1166.060 Mflops Seclr4(Backtransform (CPU)) : 0.080 817.893 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.17857 0.25000 0.50000 75 MATRIX SIZE 1275 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188771 -7.0188768 -7.0133476 -7.0114117 -6.3327377 -6.3081824 -6.3081344 -6.3081321 -6.3080833 -6.3022602 -6.3022460 -6.3016162 -6.3016067 -6.2993671 -6.2993153 -6.2993097 -6.2992564 -6.2906881 -6.2864552 -6.2864548 -3.6383785 -3.6383749 -3.6303013 -2.7578366 -0.7879726 -0.7808179 -0.7757355 -0.4673910 -0.4632080 -0.4629685 -0.4600007 -0.4597069 -0.4584168 -0.4570754 -0.4568594 -0.4538540 -0.4528436 -0.4490978 -0.4481967 -0.4476976 -0.4469765 -0.4447476 -0.4438493 -0.4435513 -0.4428763 -0.4406579 -0.4368543 -0.4351250 -0.4334290 -0.4327248 -0.4323668 -0.4285270 -0.0443238 0.0216052 0.1809882 0.3033230 0.3412078 0.3625141 0.4403569 0.4648626 0.4766617 0.5091239 0.5137499 0.5273829 0.5805094 0.6139183 0.6353604 0.6424179 0.6452015 0.6531082 0.6785061 0.6828911 0.7200588 0.7324977 0.7568208 0.8297758 0.8548923 0.8695632 0.9388835 0.9800837 1.0089747 1.0357579 1.0444911 1.0733336 1.1709844 1.2018626 1.2229425 1.2561728 1.3013022 1.4217954 1.4301455 1.4917474 1.5145190 1.5333061 1.5401834 1.5890434 1.6967177 1.7301131 1.7434934 1.7732015 1.7815666 1.8305459 1.8920436 1.9438665 1.9706438 2.0212400 2.0361793 2.0599245 2.1109774 2.1131348 2.1447976 2.1762623 2.2400867 2.2586750 2.2965721 2.3299442 2.3491889 2.3811079 2.4073108 2.4437522 2.5022397 2.5334852 2.5384050 2.5397162 2.5762060 2.6711613 2.6883737 2.6969916 2.7062593 2.7335050 2.7507938 2.7967161 2.8126178 2.8518641 2.8775020 2.9133426 2.9634194 2.9636463 3.0199952 3.0399540 3.0610263 3.0926953 3.1005915 3.1526598 3.1597307 3.1605561 3.1654956 3.1842683 3.2473957 3.2690407 3.2875055 3.3187252 3.3504080 3.4012598 3.4250070 3.4258390 3.4315486 3.4689291 3.4870781 3.4997759 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5302.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2323.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.980 1392.457 Mflops Seclr4(Backtransform (CPU)) : 0.120 537.644 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.2, HORB = 0.0, DIAG = 3.1 K= 0.17857 0.32143 0.05556 76 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133476 -7.0114118 -6.3327420 -6.3081873 -6.3081396 -6.3081268 -6.3080783 -6.3022655 -6.3022485 -6.3016146 -6.3016048 -6.2993673 -6.2993228 -6.2993007 -6.2992558 -6.2906880 -6.2864552 -6.2864550 -3.6383819 -3.6383748 -3.6303001 -2.7577823 -0.7870398 -0.7848010 -0.7756960 -0.4673992 -0.4640504 -0.4615905 -0.4583482 -0.4574550 -0.4571400 -0.4569740 -0.4552498 -0.4543498 -0.4522021 -0.4514699 -0.4503257 -0.4486506 -0.4480164 -0.4457898 -0.4456133 -0.4428800 -0.4414674 -0.4409314 -0.4361002 -0.4359165 -0.4322088 -0.4321327 -0.4308802 -0.4305636 -0.0585800 0.1395050 0.1517094 0.2158018 0.3016352 0.3594800 0.4544692 0.4679066 0.4706815 0.5028161 0.5400659 0.5436848 0.5587115 0.5859897 0.6358389 0.6382423 0.6562205 0.6626790 0.6710928 0.6775520 0.6840888 0.7538735 0.7706554 0.8127835 0.8622181 0.9138939 0.9604533 0.9877130 1.0148122 1.0519646 1.0886097 1.1170132 1.1453028 1.1734067 1.1987692 1.2270654 1.3361386 1.3697030 1.4718455 1.4815174 1.5172725 1.5316676 1.5529067 1.6229603 1.6562833 1.6845440 1.7643926 1.8064678 1.8454278 1.8725912 1.9198065 1.9284434 1.9794891 1.9940370 2.0064885 2.0643745 2.0947120 2.1326229 2.1798574 2.2154790 2.2298101 2.2608139 2.2848215 2.3137243 2.3377787 2.3694370 2.3952203 2.4160241 2.4266582 2.4809692 2.4905211 2.5187205 2.5692594 2.5999690 2.6295994 2.6586831 2.6802394 2.7222194 2.7453360 2.7844826 2.8200033 2.8779129 2.9061744 2.9225912 2.9464141 2.9855957 2.9965332 3.0076938 3.0256385 3.0436202 3.0519098 3.0942739 3.1059640 3.1445637 3.1570763 3.1756823 3.2127455 3.2618015 3.2730643 3.2893687 3.3523253 3.3897726 3.4004070 3.4275705 3.4653585 3.4741419 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5743.886 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2297.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.610 1712.463 Mflops Seclr4(Backtransform (CPU)) : 0.120 537.644 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.1, HORB = 0.0, DIAG = 2.8 K= 0.17857 0.32143 0.16667 77 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133476 -7.0114118 -6.3327420 -6.3081872 -6.3081396 -6.3081268 -6.3080783 -6.3022658 -6.3022483 -6.3016144 -6.3016047 -6.2993672 -6.2993228 -6.2993007 -6.2992559 -6.2906880 -6.2864552 -6.2864549 -3.6383819 -3.6383748 -3.6303001 -2.7577825 -0.7871223 -0.7847796 -0.7756854 -0.4672689 -0.4639098 -0.4619162 -0.4582282 -0.4577563 -0.4572964 -0.4570402 -0.4554061 -0.4539872 -0.4524814 -0.4508381 -0.4501761 -0.4486480 -0.4479394 -0.4457984 -0.4455970 -0.4428661 -0.4414953 -0.4410657 -0.4365020 -0.4357468 -0.4325036 -0.4321085 -0.4311707 -0.4300756 -0.0527460 0.1196830 0.1420784 0.2475833 0.2906078 0.3781382 0.4420852 0.4720093 0.4746242 0.4960236 0.5382166 0.5449765 0.5518756 0.5980883 0.6314215 0.6383869 0.6544515 0.6628268 0.6682306 0.6769942 0.6910644 0.7342939 0.7793915 0.8264745 0.8622575 0.9048094 0.9381838 0.9789860 0.9945008 1.0793612 1.0904321 1.1021596 1.1389422 1.1928352 1.2333150 1.2628908 1.3282529 1.3494933 1.4402767 1.4792297 1.5086341 1.5329114 1.5809366 1.6608326 1.6687269 1.7051645 1.7360590 1.7960843 1.8279699 1.8512073 1.9057875 1.9201699 1.9680189 1.9892736 2.0400091 2.0650466 2.1038065 2.1131462 2.1620919 2.1886415 2.2130332 2.2832146 2.2966850 2.3233118 2.3466251 2.3669578 2.3807811 2.4282853 2.4427162 2.4672031 2.4905332 2.5341088 2.5515657 2.6241431 2.6405952 2.6621734 2.6899461 2.6960559 2.7651104 2.7722056 2.8200218 2.8661785 2.9035001 2.9136853 2.9206179 2.9445681 2.9780333 3.0177518 3.0512626 3.0770318 3.0923632 3.1095428 3.1164171 3.1366372 3.2057814 3.2188438 3.2458849 3.2615743 3.2870377 3.3226516 3.3414584 3.3716817 3.4001464 3.4200566 3.4407747 3.4605004 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1272 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1272 128 allocate hpanel 1.2 MB dimensions 1272 128 allocate spanelus 1.2 MB dimensions 1272 128 allocate slen 1.2 MB dimensions 1272 128 allocate x2 1.2 MB dimensions 1272 128 allocate legendre 16.1 MB dimensions 1272 13 128 allocate al,bl (row) 0.4 MB dimensions 1272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1272 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1272 4 allocate phsc 0.0 MB dimensions 1272 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6236.593 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2261.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 1084.625 Mflops Seclr4(Backtransform (CPU)) : 0.100 647.194 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.6 K= 0.17857 0.32143 0.27778 78 MATRIX SIZE 1272 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133476 -7.0114117 -6.3327420 -6.3081873 -6.3081395 -6.3081267 -6.3080782 -6.3022657 -6.3022481 -6.3016147 -6.3016050 -6.2993672 -6.2993227 -6.2993006 -6.2992558 -6.2906881 -6.2864552 -6.2864548 -3.6383819 -3.6383748 -3.6303002 -2.7577828 -0.7872480 -0.7847473 -0.7756692 -0.4670890 -0.4637123 -0.4623607 -0.4583027 -0.4581081 -0.4573414 -0.4569899 -0.4555664 -0.4536122 -0.4527939 -0.4501243 -0.4497535 -0.4486578 -0.4477991 -0.4459054 -0.4456500 -0.4432697 -0.4413064 -0.4411500 -0.4367961 -0.4354742 -0.4329665 -0.4320879 -0.4317555 -0.4294256 -0.0420378 0.0878550 0.1438748 0.2686889 0.2930310 0.4038006 0.4211674 0.4740459 0.4810785 0.4910490 0.5319280 0.5359323 0.5615533 0.6069213 0.6266451 0.6374260 0.6516251 0.6592823 0.6683091 0.6773999 0.7008468 0.7175933 0.7696650 0.8406517 0.8743191 0.8939997 0.9077663 0.9600785 1.0238689 1.0592141 1.0610702 1.1294608 1.1560328 1.1827072 1.2689718 1.2932025 1.3280270 1.3566345 1.4366719 1.4772147 1.5025269 1.5275260 1.5834304 1.6505623 1.6918672 1.7363745 1.7525468 1.7678545 1.8095745 1.8240702 1.8729570 1.9283663 1.9479720 2.0062871 2.0228500 2.0619558 2.1076964 2.1362721 2.1474620 2.1796362 2.2167663 2.2473552 2.2926551 2.3312146 2.3489173 2.3655560 2.3781023 2.3903916 2.4563697 2.4930900 2.5039112 2.5499237 2.5904059 2.6247122 2.6402820 2.6538013 2.6638885 2.7204944 2.7497364 2.7599954 2.8089157 2.8663311 2.8877294 2.9191308 2.9500041 2.9564229 2.9971115 3.0090162 3.0487369 3.0775939 3.0939108 3.1280258 3.1573385 3.1968969 3.2167684 3.2396873 3.2473025 3.2688124 3.3067422 3.3284242 3.3561616 3.3828249 3.3996431 3.4199921 3.4424092 3.4769313 3.4989135 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.220 3103.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.170 1750.755 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.280 1197.885 Mflops Seclr4(Backtransform (CPU)) : 0.210 305.299 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.8, HORB = 0.0, DIAG = 3.9 K= 0.17857 0.32143 0.38889 79 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133475 -7.0114116 -6.3327420 -6.3081871 -6.3081394 -6.3081267 -6.3080783 -6.3022655 -6.3022481 -6.3016146 -6.3016052 -6.2993670 -6.2993227 -6.2993006 -6.2992559 -6.2906881 -6.2864551 -6.2864548 -3.6383819 -3.6383748 -3.6303002 -2.7577831 -0.7873579 -0.7847194 -0.7756550 -0.4669441 -0.4635635 -0.4626961 -0.4586623 -0.4581708 -0.4571886 -0.4570074 -0.4555990 -0.4535426 -0.4528316 -0.4497565 -0.4491156 -0.4486890 -0.4475254 -0.4463187 -0.4456923 -0.4438249 -0.4414151 -0.4408399 -0.4367158 -0.4351714 -0.4334811 -0.4324261 -0.4320220 -0.4289463 -0.0293509 0.0619097 0.1457255 0.2633889 0.3234346 0.3929502 0.4325513 0.4752973 0.4781939 0.4961575 0.5216703 0.5324287 0.5669322 0.6109749 0.6268418 0.6350405 0.6476494 0.6550265 0.6695910 0.6778633 0.7074648 0.7131550 0.7502905 0.8493758 0.8573391 0.8876940 0.9199746 0.9671759 1.0331370 1.0457171 1.0491921 1.1108227 1.1753389 1.1865955 1.2524129 1.3022777 1.3583021 1.3986562 1.4662982 1.4820131 1.5054346 1.5251095 1.5503342 1.6201642 1.6721873 1.7218060 1.7659628 1.7771318 1.7989597 1.8502559 1.8763948 1.9116145 1.9486039 1.9802847 2.0230753 2.0700670 2.1101421 2.1207616 2.1394717 2.1916166 2.2081656 2.2626938 2.2702948 2.2948105 2.3411909 2.3566216 2.3836738 2.4364597 2.4527848 2.4742323 2.5463734 2.5687419 2.5826839 2.5849715 2.6024028 2.6387505 2.6937714 2.7343433 2.7579554 2.8026472 2.8291307 2.8647547 2.8943719 2.9029060 2.9622986 2.9810372 2.9866737 3.0228194 3.0426618 3.0762546 3.1153451 3.1400765 3.1598594 3.1947217 3.2316086 3.2449101 3.2602951 3.2920332 3.3101227 3.3217748 3.3404715 3.3697460 3.3985552 3.4439374 3.4724333 3.4804562 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 3.1 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 3802.269 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.630 1259.648 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.530 604.334 Mflops Seclr4(Backtransform (CPU)) : 0.120 538.480 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.5, HORB = 0.0, DIAG = 6.5 K= 0.17857 0.32143 0.50000 80 MATRIX SIZE 1271 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133475 -7.0114116 -6.3327420 -6.3081872 -6.3081394 -6.3081265 -6.3080783 -6.3022655 -6.3022480 -6.3016146 -6.3016052 -6.2993670 -6.2993227 -6.2993005 -6.2992558 -6.2906880 -6.2864551 -6.2864547 -3.6383819 -3.6383748 -3.6303003 -2.7577832 -0.7874011 -0.7847085 -0.7756494 -0.4668914 -0.4635107 -0.4628118 -0.4587917 -0.4582038 -0.4571038 -0.4570497 -0.4555702 -0.4536105 -0.4527531 -0.4496110 -0.4488455 -0.4487383 -0.4471225 -0.4468108 -0.4456992 -0.4440759 -0.4414682 -0.4407086 -0.4365737 -0.4349939 -0.4337671 -0.4327031 -0.4320183 -0.4287725 -0.0225568 0.0506468 0.1464947 0.2605410 0.3454228 0.3726972 0.4494785 0.4691690 0.4771872 0.5021867 0.5151598 0.5307687 0.5677856 0.6124434 0.6295044 0.6324542 0.6450052 0.6535154 0.6701510 0.6780554 0.7041629 0.7206483 0.7414923 0.8375288 0.8614385 0.8782971 0.9417966 0.9740186 1.0186242 1.0411198 1.0683616 1.0795676 1.1907412 1.1909739 1.2586670 1.2729541 1.3733163 1.4605799 1.4829575 1.4830518 1.5005981 1.5186103 1.5197954 1.6057992 1.6507249 1.7241355 1.7610419 1.7652914 1.8113893 1.8640392 1.8799798 1.9006378 1.9837626 1.9931561 2.0064078 2.0337136 2.0943453 2.1338388 2.1347035 2.1950672 2.2218795 2.2253503 2.2881671 2.2923556 2.3372976 2.3680613 2.3867405 2.4565051 2.4597047 2.4755093 2.5028759 2.5370087 2.5785167 2.5887784 2.5988557 2.6751840 2.6990833 2.7388355 2.7832119 2.7888641 2.8402741 2.8542386 2.9087755 2.9342846 2.9623888 2.9780851 2.9980655 3.0043383 3.0237660 3.0704125 3.1278242 3.1634289 3.1697601 3.1864221 3.2149103 3.2414342 3.2655043 3.2805000 3.3016981 3.3111828 3.3634549 3.3945312 3.4126039 3.4482185 3.4705366 3.4905878 3.4980754 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.290 2348.906 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.440 1419.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.950 923.638 Mflops Seclr4(Backtransform (CPU)) : 0.110 578.266 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.7, HORB = 0.0, DIAG = 4.8 K= 0.17857 0.39286 0.05556 81 MATRIX SIZE 1269 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188768 -7.0188768 -7.0133475 -7.0114117 -6.3327454 -6.3081904 -6.3081430 -6.3081232 -6.3080746 -6.3022703 -6.3022491 -6.3016131 -6.3016034 -6.2993672 -6.2993330 -6.2992892 -6.2992553 -6.2906879 -6.2864551 -6.2864549 -3.6383846 -3.6383747 -3.6302992 -2.7577394 -0.7879386 -0.7866190 -0.7755690 -0.4666082 -0.4644911 -0.4616665 -0.4585486 -0.4567056 -0.4560870 -0.4556700 -0.4537399 -0.4533575 -0.4523800 -0.4515856 -0.4506989 -0.4499152 -0.4483180 -0.4476732 -0.4469171 -0.4430670 -0.4411635 -0.4399831 -0.4369063 -0.4357082 -0.4324109 -0.4318851 -0.4308522 -0.4305334 -0.0264945 0.0975687 0.1638944 0.2342891 0.2803338 0.3680512 0.4301232 0.4598254 0.4727107 0.5097701 0.5340425 0.5433889 0.5593713 0.5947193 0.6280328 0.6375318 0.6541348 0.6615244 0.6703436 0.6737815 0.6893094 0.7279720 0.7475537 0.8313097 0.8808278 0.9118767 0.9580970 0.9864087 1.0223017 1.0411238 1.0871017 1.1188974 1.1565652 1.1927907 1.2379845 1.2856222 1.3058208 1.3694976 1.4613512 1.4816461 1.5261740 1.5653081 1.5995222 1.6471844 1.6807285 1.6939225 1.7308048 1.7996149 1.8362790 1.8578245 1.8845732 1.9080152 1.9510148 2.0270795 2.0425391 2.0761962 2.0885745 2.1280195 2.1388956 2.1898202 2.2066706 2.2576854 2.2970292 2.3026034 2.3183506 2.3443073 2.3516094 2.4091875 2.4145737 2.4325410 2.4690574 2.4911014 2.5614686 2.5739046 2.5979431 2.6459822 2.6753084 2.7231916 2.7413637 2.7845429 2.8374031 2.8547227 2.8901147 2.9278568 2.9448076 2.9793022 2.9947707 3.0149204 3.0293332 3.0431303 3.0728182 3.0964395 3.1215369 3.1390079 3.1670779 3.1865468 3.2249027 3.2464540 3.2644786 3.2980538 3.3469935 3.3925073 3.4240221 3.4617681 3.4880060 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1272 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1272 128 allocate hpanel 1.2 MB dimensions 1272 128 allocate spanelus 1.2 MB dimensions 1272 128 allocate slen 1.2 MB dimensions 1272 128 allocate x2 1.2 MB dimensions 1272 128 allocate legendre 16.1 MB dimensions 1272 13 128 allocate al,bl (row) 0.4 MB dimensions 1272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1272 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1272 4 allocate phsc 0.0 MB dimensions 1272 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5277.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2338.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.040 1345.147 Mflops Seclr4(Backtransform (CPU)) : 0.110 581.003 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.17857 0.39286 0.16667 82 MATRIX SIZE 1272 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133475 -7.0114117 -6.3327454 -6.3081904 -6.3081430 -6.3081232 -6.3080747 -6.3022705 -6.3022492 -6.3016134 -6.3016034 -6.2993672 -6.2993331 -6.2992892 -6.2992555 -6.2906880 -6.2864550 -6.2864549 -3.6383846 -3.6383747 -3.6302993 -2.7577396 -0.7879153 -0.7866923 -0.7755582 -0.4665152 -0.4643959 -0.4618652 -0.4583057 -0.4569742 -0.4561968 -0.4555189 -0.4539231 -0.4531598 -0.4526801 -0.4511135 -0.4505706 -0.4499553 -0.4485328 -0.4478890 -0.4465996 -0.4429432 -0.4413419 -0.4400049 -0.4371242 -0.4355771 -0.4326977 -0.4318606 -0.4312121 -0.4300867 -0.0212034 0.0995296 0.1399561 0.2591179 0.2643065 0.3904096 0.4306766 0.4607676 0.4746546 0.5029915 0.5347719 0.5429402 0.5506830 0.6010780 0.6232236 0.6364756 0.6532140 0.6616033 0.6670016 0.6738355 0.6929462 0.7114420 0.7659078 0.8415040 0.8652861 0.8951215 0.9455025 0.9951085 1.0080469 1.0486954 1.0743099 1.1298420 1.1756979 1.1889648 1.2780954 1.2890390 1.3228631 1.3579169 1.4263724 1.4869753 1.5411216 1.5589250 1.6267411 1.6401181 1.6947998 1.7174435 1.7378190 1.7619801 1.7773284 1.8225518 1.9014631 1.9440145 1.9665364 2.0212153 2.0348358 2.0668345 2.0786730 2.0942699 2.1476748 2.1859061 2.2135776 2.2494918 2.2757191 2.3155083 2.3299576 2.3320561 2.3704006 2.4000850 2.4110237 2.4717926 2.4941072 2.4949113 2.5182544 2.5730524 2.6248445 2.6615799 2.6845537 2.7084513 2.7367869 2.7724653 2.8305685 2.8768445 2.8989772 2.9050095 2.9190421 2.9682709 2.9772573 2.9989118 3.0308961 3.0489758 3.1087226 3.1148223 3.1356939 3.1872222 3.2077635 3.2177543 3.2523411 3.2694296 3.2872155 3.3208007 3.3423708 3.3660222 3.4134847 3.4260049 3.4831307 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1276 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1276 128 allocate hpanel 1.2 MB dimensions 1276 128 allocate spanelus 1.2 MB dimensions 1276 128 allocate slen 1.2 MB dimensions 1276 128 allocate x2 1.2 MB dimensions 1276 128 allocate legendre 16.2 MB dimensions 1276 13 128 allocate al,bl (row) 0.4 MB dimensions 1276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1276 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1276 4 allocate phsc 0.0 MB dimensions 1276 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5327.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2283.025 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.720 1610.506 Mflops Seclr4(Backtransform (CPU)) : 0.110 588.364 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.17857 0.39286 0.27778 83 MATRIX SIZE 1276 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133475 -7.0114118 -6.3327454 -6.3081905 -6.3081431 -6.3081231 -6.3080748 -6.3022705 -6.3022492 -6.3016137 -6.3016036 -6.2993673 -6.2993331 -6.2992891 -6.2992556 -6.2906881 -6.2864551 -6.2864549 -3.6383846 -3.6383748 -3.6302994 -2.7577400 -0.7878792 -0.7868046 -0.7755419 -0.4663909 -0.4642672 -0.4621420 -0.4579991 -0.4572261 -0.4562619 -0.4553821 -0.4541231 -0.4531130 -0.4528240 -0.4506557 -0.4502071 -0.4499889 -0.4488013 -0.4480138 -0.4464553 -0.4433816 -0.4412089 -0.4399713 -0.4371624 -0.4353801 -0.4331818 -0.4319017 -0.4317164 -0.4295343 -0.0117502 0.1026648 0.1140983 0.2382110 0.2979331 0.4144989 0.4282242 0.4640602 0.4782892 0.4944901 0.5346503 0.5375952 0.5456071 0.6080808 0.6172054 0.6333790 0.6516927 0.6590273 0.6651590 0.6740402 0.6974479 0.7029157 0.7638292 0.8476444 0.8648409 0.8930158 0.9146485 0.9737385 1.0299610 1.0406911 1.0838239 1.1168724 1.1781340 1.2183039 1.2713646 1.3194724 1.3490981 1.3851205 1.4232324 1.4897966 1.5279676 1.5504022 1.6147169 1.6357742 1.6865199 1.7183463 1.7576284 1.7689507 1.7824598 1.7926512 1.8600958 1.9416441 1.9530847 2.0121969 2.0494100 2.0530664 2.0855520 2.1129908 2.1470343 2.1845502 2.2037902 2.2331852 2.2730906 2.2922118 2.3058758 2.3257129 2.3824342 2.3877699 2.4533117 2.4722066 2.4808861 2.5281879 2.5766639 2.5806994 2.6249120 2.6505357 2.6728745 2.7027313 2.7233315 2.7862855 2.7986385 2.8562920 2.8752231 2.8987068 2.9622979 2.9706836 3.0098192 3.0202796 3.0498511 3.0858950 3.0966504 3.1184156 3.1789446 3.1976612 3.2126592 3.2503034 3.2662366 3.2815546 3.3137638 3.3216313 3.3396115 3.3861557 3.4238588 3.4430677 3.4745395 3.4860574 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5302.048 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2323.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.530 1089.749 Mflops Seclr4(Backtransform (CPU)) : 0.110 586.521 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 3.7 K= 0.17857 0.39286 0.38889 84 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188769 -7.0133474 -7.0114118 -6.3327454 -6.3081905 -6.3081430 -6.3081231 -6.3080748 -6.3022705 -6.3022491 -6.3016137 -6.3016037 -6.2993672 -6.2993331 -6.2992891 -6.2992556 -6.2906881 -6.2864550 -6.2864549 -3.6383846 -3.6383747 -3.6302994 -2.7577402 -0.7878468 -0.7869037 -0.7755275 -0.4662980 -0.4641661 -0.4623540 -0.4578730 -0.4572754 -0.4562192 -0.4553605 -0.4541841 -0.4534425 -0.4525059 -0.4504590 -0.4500257 -0.4496751 -0.4489393 -0.4481800 -0.4464773 -0.4441636 -0.4409305 -0.4398880 -0.4368719 -0.4351505 -0.4337394 -0.4324300 -0.4317590 -0.4291125 -0.0011645 0.0924820 0.1068759 0.2220740 0.3308860 0.4065516 0.4444677 0.4683485 0.4804365 0.4920753 0.5243863 0.5362773 0.5443780 0.6120417 0.6167711 0.6285881 0.6495532 0.6549324 0.6655308 0.6742653 0.6926536 0.7135143 0.7461228 0.8332342 0.8820138 0.8926521 0.9035818 0.9758657 1.0240518 1.0401433 1.0875562 1.0981206 1.1842584 1.2190362 1.2858220 1.3311014 1.3752202 1.4386305 1.4527376 1.4821993 1.5120325 1.5622522 1.5678366 1.6132495 1.6624634 1.6902212 1.7373499 1.7615165 1.8110249 1.8395983 1.8805643 1.9041883 1.9700586 1.9930649 2.0143338 2.0649340 2.0758682 2.1011045 2.1376262 2.2000841 2.2148908 2.2319373 2.2537441 2.2706038 2.3164260 2.3465904 2.3682802 2.4115384 2.4346304 2.4691564 2.5172268 2.5280017 2.5435240 2.5791361 2.6107199 2.6511455 2.6853997 2.7156843 2.7439046 2.7708126 2.8297308 2.8554722 2.8874475 2.9317872 2.9401278 2.9747426 3.0048131 3.0242902 3.0732253 3.0877941 3.1182700 3.1647167 3.1704134 3.2034253 3.2121919 3.2534631 3.2585928 3.2829608 3.3049789 3.3429993 3.3677550 3.3954444 3.4297839 3.4453089 3.4785602 3.4923470 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 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) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5239.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2270.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.470 1103.130 Mflops Seclr4(Backtransform (CPU)) : 0.120 533.432 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.17857 0.39286 0.50000 85 MATRIX SIZE 1269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133475 -7.0114117 -6.3327454 -6.3081904 -6.3081427 -6.3081230 -6.3080749 -6.3022703 -6.3022489 -6.3016137 -6.3016037 -6.2993671 -6.2993329 -6.2992890 -6.2992558 -6.2906880 -6.2864550 -6.2864548 -3.6383846 -3.6383747 -3.6302994 -2.7577403 -0.7878339 -0.7869429 -0.7755219 -0.4662666 -0.4641327 -0.4624249 -0.4578619 -0.4572553 -0.4561638 -0.4554010 -0.4541225 -0.4536211 -0.4523367 -0.4504163 -0.4500028 -0.4494651 -0.4489232 -0.4483160 -0.4465085 -0.4445399 -0.4408216 -0.4398398 -0.4366466 -0.4350014 -0.4340587 -0.4326969 -0.4317483 -0.4289586 0.0040880 0.0839245 0.1082877 0.2161182 0.3491217 0.3940006 0.4577101 0.4671422 0.4786523 0.4964942 0.5166409 0.5362682 0.5433584 0.6116827 0.6202121 0.6258497 0.6478063 0.6535211 0.6657918 0.6743666 0.6908767 0.7225383 0.7370724 0.8169070 0.8881655 0.8976642 0.9069986 0.9776874 1.0162984 1.0547404 1.0665905 1.0947484 1.1910170 1.2178871 1.2892468 1.3346987 1.3964308 1.4622637 1.4753659 1.4884390 1.4959071 1.5276393 1.5950373 1.6129651 1.6325330 1.6517097 1.7247313 1.7653850 1.8299373 1.8646834 1.8749082 1.9239333 1.9806009 1.9920155 2.0143349 2.0184368 2.0771550 2.0882977 2.1220019 2.1986939 2.2199815 2.2319312 2.2381330 2.3185155 2.3230541 2.3551560 2.3885134 2.3978885 2.4242964 2.4628419 2.5006076 2.5026346 2.5326269 2.5882418 2.6125380 2.6523154 2.6701558 2.7391012 2.7802174 2.7826854 2.8347845 2.8394686 2.8946382 2.9529172 2.9627589 2.9670188 3.0045754 3.0266420 3.0381361 3.0871329 3.1011018 3.1617066 3.1713860 3.2201235 3.2335811 3.2372170 3.2776785 3.3011766 3.3398420 3.3532391 3.3544291 3.3957103 3.4043881 3.4482728 3.4687686 3.4814496 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5689.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2381.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.200 1241.444 Mflops Seclr4(Backtransform (CPU)) : 0.100 633.063 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.2, HORB = 0.0, DIAG = 3.3 K= 0.17857 0.46429 0.05556 86 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133474 -7.0114117 -6.3327473 -6.3081921 -6.3081448 -6.3081215 -6.3080725 -6.3022733 -6.3022494 -6.3016126 -6.3016026 -6.2993671 -6.2993387 -6.2992828 -6.2992551 -6.2906879 -6.2864551 -6.2864547 -3.6383861 -3.6383747 -3.6302987 -2.7577157 -0.7896671 -0.7863854 -0.7754906 -0.4658218 -0.4650732 -0.4616739 -0.4590438 -0.4565062 -0.4543252 -0.4542165 -0.4528132 -0.4523406 -0.4522623 -0.4519547 -0.4511316 -0.4510351 -0.4497401 -0.4495582 -0.4466180 -0.4432139 -0.4410446 -0.4393213 -0.4374762 -0.4355736 -0.4325596 -0.4317414 -0.4309566 -0.4304173 0.0088856 0.0559985 0.1727166 0.2470238 0.2668811 0.3735387 0.4170638 0.4512826 0.4761647 0.5163424 0.5278499 0.5458272 0.5569417 0.6047582 0.6184681 0.6360889 0.6540612 0.6611396 0.6678909 0.6742539 0.6955227 0.7122650 0.7324309 0.8581155 0.8895396 0.9016801 0.9430505 0.9936081 1.0174226 1.0559193 1.0661280 1.1047425 1.1675168 1.2124313 1.2529707 1.3135784 1.3547225 1.3782427 1.4466739 1.4661955 1.5273339 1.5490571 1.5830826 1.6548972 1.6966216 1.7237115 1.7923315 1.8042647 1.8122669 1.8321516 1.8908715 1.8988969 1.9156135 1.9722609 2.0266479 2.0736510 2.1084626 2.1379239 2.1832319 2.2120704 2.2253367 2.2285294 2.2733743 2.2866559 2.2998063 2.3363580 2.3570627 2.3739719 2.3931702 2.4052066 2.4522892 2.4827296 2.5497388 2.5669643 2.6104962 2.6447642 2.6684610 2.6705827 2.7285359 2.7844736 2.8441258 2.8848417 2.9130288 2.9251367 2.9410363 2.9616056 3.0015146 3.0085308 3.0276742 3.0495879 3.0644873 3.0985476 3.1272832 3.1407116 3.1663580 3.1938491 3.2026305 3.2493278 3.2817539 3.3237290 3.3527663 3.3913144 3.4453970 3.4743835 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6192.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2322.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.920 1419.131 Mflops Seclr4(Backtransform (CPU)) : 0.130 489.302 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 3.0 K= 0.17857 0.46429 0.16667 87 MATRIX SIZE 1269 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188768 -7.0188768 -7.0133473 -7.0114117 -6.3327473 -6.3081919 -6.3081449 -6.3081212 -6.3080727 -6.3022733 -6.3022496 -6.3016129 -6.3016024 -6.2993670 -6.2993387 -6.2992826 -6.2992552 -6.2906879 -6.2864548 -6.2864547 -3.6383861 -3.6383747 -3.6302988 -2.7577159 -0.7896420 -0.7864543 -0.7754799 -0.4657444 -0.4650083 -0.4618037 -0.4587144 -0.4566785 -0.4543525 -0.4539645 -0.4529674 -0.4525010 -0.4521676 -0.4519663 -0.4513027 -0.4509022 -0.4498754 -0.4495014 -0.4466159 -0.4429953 -0.4412815 -0.4391862 -0.4376798 -0.4354616 -0.4328554 -0.4316959 -0.4312856 -0.4300577 0.0140405 0.0580920 0.1556275 0.2404878 0.2720580 0.4004193 0.4211407 0.4523929 0.4770310 0.5112888 0.5222039 0.5469278 0.5519277 0.6055546 0.6143776 0.6338528 0.6535831 0.6610860 0.6657121 0.6734162 0.6954170 0.6995161 0.7549377 0.8427009 0.8868008 0.8926108 0.9564831 0.9758644 1.0108493 1.0336216 1.0775960 1.1226198 1.1862444 1.2096560 1.2957935 1.3121183 1.3416445 1.3921934 1.4172441 1.4711010 1.5465681 1.5604472 1.5975310 1.6755091 1.6879591 1.7274049 1.7374545 1.7471099 1.7957121 1.8267552 1.8968141 1.9435858 1.9591282 1.9874446 2.0183883 2.0325270 2.0759248 2.1349787 2.1568069 2.1967086 2.2181020 2.2555473 2.2633874 2.2788586 2.3295472 2.3363021 2.3595099 2.3774096 2.4031774 2.4349900 2.4787146 2.4829189 2.5024158 2.5731407 2.5984630 2.6096629 2.7065813 2.7229486 2.7632245 2.7888644 2.8363597 2.8536074 2.8707690 2.8938108 2.9112971 2.9562827 2.9916041 3.0202918 3.0464877 3.0577811 3.1059049 3.1321009 3.1566932 3.1613319 3.1860600 3.2051509 3.2392829 3.2619961 3.2884448 3.3199148 3.3853911 3.3961818 3.4255300 3.4853346 3.4938496 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5289.573 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2317.903 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 1053.861 Mflops Seclr4(Backtransform (CPU)) : 0.120 536.800 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.8 K= 0.17857 0.46429 0.27778 88 MATRIX SIZE 1273 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188768 -7.0133474 -7.0114117 -6.3327473 -6.3081921 -6.3081447 -6.3081212 -6.3080727 -6.3022733 -6.3022495 -6.3016131 -6.3016026 -6.2993671 -6.2993387 -6.2992826 -6.2992552 -6.2906880 -6.2864549 -6.2864547 -3.6383861 -3.6383747 -3.6302989 -2.7577162 -0.7896036 -0.7865597 -0.7754635 -0.4656493 -0.4649222 -0.4619819 -0.4582221 -0.4567930 -0.4543699 -0.4538009 -0.4531352 -0.4527118 -0.4520254 -0.4518057 -0.4515071 -0.4508346 -0.4501128 -0.4493740 -0.4465970 -0.4434215 -0.4412387 -0.4388390 -0.4377491 -0.4353115 -0.4333645 -0.4318613 -0.4316275 -0.4295742 0.0227449 0.0622092 0.1371318 0.2098233 0.3049879 0.4226937 0.4350843 0.4525839 0.4785499 0.4988215 0.5223796 0.5411254 0.5460788 0.6076336 0.6107468 0.6291861 0.6528673 0.6587160 0.6638572 0.6727702 0.6901333 0.7025826 0.7594097 0.8352638 0.8697222 0.9104200 0.9292132 0.9726345 1.0076597 1.0248031 1.0717592 1.1620381 1.1859451 1.2157083 1.3013799 1.3389510 1.3514248 1.4054745 1.4312125 1.4998339 1.5267880 1.5659596 1.5997808 1.6297134 1.6660251 1.7070362 1.7376185 1.7644251 1.8065433 1.8310320 1.8745831 1.8997382 1.9508748 1.9851158 2.0229186 2.0474540 2.1183381 2.1340459 2.1630117 2.1725192 2.1893792 2.2386211 2.2536252 2.2697601 2.3029035 2.3202859 2.3598752 2.3903978 2.4277939 2.4349745 2.4796606 2.5104510 2.5455878 2.5946844 2.6357295 2.6484925 2.6667789 2.6885224 2.7221507 2.7738738 2.8173562 2.8563246 2.8708907 2.9046464 2.9352375 2.9634090 3.0184751 3.0245730 3.0519201 3.0820928 3.1020117 3.1435720 3.1701921 3.1917120 3.2187754 3.2326406 3.2777379 3.2914994 3.3204732 3.3410861 3.3598290 3.4025078 3.4277430 3.4405621 3.4663590 3.4920626 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1268 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1268 128 allocate hpanel 1.2 MB dimensions 1268 128 allocate spanelus 1.2 MB dimensions 1268 128 allocate slen 1.2 MB dimensions 1268 128 allocate x2 1.2 MB dimensions 1268 128 allocate legendre 16.1 MB dimensions 1268 13 128 allocate al,bl (row) 0.4 MB dimensions 1268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1268 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1268 4 allocate phsc 0.0 MB dimensions 1268 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5663.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2370.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.500 1087.318 Mflops Seclr4(Backtransform (CPU)) : 0.120 532.592 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.17857 0.46429 0.38889 89 MATRIX SIZE 1268 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133474 -7.0114117 -6.3327473 -6.3081922 -6.3081447 -6.3081212 -6.3080727 -6.3022732 -6.3022493 -6.3016131 -6.3016026 -6.2993671 -6.2993387 -6.2992826 -6.2992554 -6.2906879 -6.2864550 -6.2864547 -3.6383861 -3.6383747 -3.6302989 -2.7577164 -0.7895697 -0.7866523 -0.7754490 -0.4655797 -0.4648520 -0.4621234 -0.4578197 -0.4567725 -0.4543685 -0.4537702 -0.4534254 -0.4526446 -0.4518824 -0.4517416 -0.4514868 -0.4507576 -0.4502918 -0.4493668 -0.4465648 -0.4443330 -0.4409710 -0.4385168 -0.4374639 -0.4351585 -0.4339327 -0.4324353 -0.4315933 -0.4291915 0.0313742 0.0676261 0.1231191 0.1859388 0.3360823 0.4253736 0.4481066 0.4570230 0.4818726 0.4917306 0.5238634 0.5277824 0.5419672 0.6080700 0.6147462 0.6236450 0.6520169 0.6542361 0.6639712 0.6724787 0.6865639 0.7144923 0.7453514 0.8282931 0.8603092 0.9157945 0.9235141 0.9660456 1.0236231 1.0274566 1.0535457 1.1273383 1.2179799 1.2471363 1.2901491 1.3579508 1.3762658 1.4418774 1.4544622 1.5072713 1.5311944 1.5552737 1.5629363 1.5985910 1.6451340 1.7046726 1.7273266 1.7471426 1.8153212 1.8552919 1.8739507 1.8872767 1.9250204 1.9941973 2.0330540 2.0771044 2.1040198 2.1226627 2.1333053 2.1632446 2.1896132 2.2149812 2.2577007 2.2706608 2.3040417 2.3133768 2.3631928 2.3933892 2.4285661 2.4518651 2.4926887 2.5209735 2.5528774 2.5936707 2.6235214 2.6565820 2.6648342 2.7064989 2.7437558 2.7646806 2.7724778 2.8258615 2.9078052 2.9358889 2.9564792 2.9913052 3.0058733 3.0372393 3.0634730 3.0971785 3.1195489 3.1572045 3.1717299 3.2055704 3.2222430 3.2440007 3.2649756 3.2942781 3.3394328 3.3619206 3.3893570 3.3943429 3.4178326 3.4498367 3.4556284 3.4810251 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5239.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2322.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.110 1291.342 Mflops Seclr4(Backtransform (CPU)) : 0.100 644.144 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.2, HORB = 0.0, DIAG = 3.2 K= 0.17857 0.46429 0.50000 90 MATRIX SIZE 1269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133475 -7.0114117 -6.3327473 -6.3081922 -6.3081449 -6.3081213 -6.3080727 -6.3022732 -6.3022493 -6.3016133 -6.3016027 -6.2993672 -6.2993389 -6.2992827 -6.2992554 -6.2906880 -6.2864551 -6.2864550 -3.6383861 -3.6383747 -3.6302989 -2.7577166 -0.7895563 -0.7866888 -0.7754434 -0.4655603 -0.4648292 -0.4621793 -0.4576764 -0.4567308 -0.4543610 -0.4536740 -0.4536602 -0.4526213 -0.4518023 -0.4516072 -0.4515559 -0.4505496 -0.4504947 -0.4493888 -0.4465515 -0.4447901 -0.4408577 -0.4384025 -0.4372244 -0.4350820 -0.4342250 -0.4326982 -0.4315800 -0.4290501 0.0350612 0.0707445 0.1174472 0.1766287 0.3512233 0.4213876 0.4487126 0.4619832 0.4852460 0.4923717 0.5188055 0.5252174 0.5393263 0.6078431 0.6190120 0.6210620 0.6505658 0.6528022 0.6641373 0.6723946 0.6855548 0.7244602 0.7385489 0.8058073 0.8750272 0.9131245 0.9250967 0.9633946 1.0123584 1.0502361 1.0728906 1.0763236 1.2430879 1.2452530 1.2976990 1.3701857 1.3922085 1.4427026 1.4611999 1.4961814 1.5439658 1.5463071 1.5546465 1.6004343 1.6654967 1.6826269 1.6923086 1.7303146 1.8127032 1.8545521 1.8865672 1.9003058 1.9775211 2.0010136 2.0052157 2.0587079 2.0671167 2.1131313 2.1416859 2.1547848 2.2035815 2.2134368 2.2478089 2.2903799 2.2928179 2.3271710 2.3831329 2.3960483 2.4033835 2.4575465 2.5116898 2.5177014 2.5532939 2.5889131 2.5989093 2.6227345 2.6750211 2.7224051 2.7295940 2.7906795 2.8047159 2.8795126 2.8821404 2.8922138 2.9690648 2.9851308 3.0381418 3.0519182 3.0750600 3.0892469 3.1011937 3.1419195 3.1749805 3.1937613 3.2354643 3.2467500 3.3031347 3.3059213 3.3317565 3.3653367 3.3896376 3.3990579 3.4207440 3.4373802 3.4630605 3.4770498 3.4986681 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6192.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.900 2270.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.650 1651.352 Mflops Seclr4(Backtransform (CPU)) : 0.110 581.926 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.25000 0.25000 0.05556 91 MATRIX SIZE 1269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188768 -7.0188768 -7.0133476 -7.0114118 -6.3327420 -6.3081905 -6.3081429 -6.3081234 -6.3080751 -6.3022619 -6.3022520 -6.3016140 -6.3016053 -6.2993669 -6.2993236 -6.2993008 -6.2992549 -6.2906879 -6.2864551 -6.2864548 -3.6383784 -3.6383783 -3.6303001 -2.7577833 -0.7870337 -0.7813980 -0.7786508 -0.4677643 -0.4638776 -0.4620096 -0.4587718 -0.4578269 -0.4575316 -0.4569492 -0.4554920 -0.4546087 -0.4520323 -0.4512243 -0.4505406 -0.4482434 -0.4480427 -0.4454879 -0.4449248 -0.4424680 -0.4416295 -0.4411780 -0.4362341 -0.4357014 -0.4325146 -0.4321593 -0.4309374 -0.4304092 -0.0649849 0.1489066 0.1764290 0.1961946 0.3110184 0.3398316 0.4617750 0.4735000 0.4753847 0.4931284 0.5375498 0.5466430 0.5556307 0.5626319 0.6363080 0.6426652 0.6607445 0.6622462 0.6668883 0.6741429 0.6786865 0.7499582 0.7648695 0.8480775 0.8487228 0.9369549 0.9610230 0.9837742 1.0525492 1.0679986 1.0839802 1.1126005 1.1176372 1.1604197 1.1884284 1.2866623 1.3095918 1.3636927 1.4627636 1.4857650 1.5139161 1.5173045 1.5357082 1.5763699 1.6089187 1.7113648 1.7734441 1.8547888 1.8771493 1.8795802 1.9348928 1.9440557 1.9659898 2.0045551 2.0171846 2.0392170 2.0840098 2.1437141 2.1494617 2.1774736 2.2671384 2.2694733 2.2711256 2.3033785 2.3387470 2.3524357 2.3684752 2.3753867 2.4264256 2.5054319 2.5138360 2.5397515 2.5691532 2.5867910 2.6352062 2.6628708 2.6915404 2.7608479 2.7690818 2.8276953 2.8417288 2.8584651 2.9044500 2.9086506 2.9504380 2.9759493 2.9792199 2.9930821 3.0168716 3.0756156 3.0802928 3.0851405 3.1080982 3.1518490 3.1605839 3.1703511 3.2272863 3.2773698 3.2848968 3.3139181 3.3376977 3.3593087 3.4239934 3.4386870 3.4707958 3.4745248 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 6892.663 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2349.771 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.550 1081.202 Mflops Seclr4(Backtransform (CPU)) : 0.130 496.287 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.7 K= 0.25000 0.25000 0.16667 92 MATRIX SIZE 1274 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188771 -7.0188767 -7.0133476 -7.0114118 -6.3327420 -6.3081906 -6.3081430 -6.3081237 -6.3080750 -6.3022622 -6.3022519 -6.3016137 -6.3016058 -6.2993670 -6.2993237 -6.2993009 -6.2992548 -6.2906880 -6.2864553 -6.2864548 -3.6383784 -3.6383783 -3.6303001 -2.7577835 -0.7871166 -0.7813792 -0.7786370 -0.4676261 -0.4637477 -0.4623270 -0.4587078 -0.4577808 -0.4576406 -0.4574322 -0.4557115 -0.4541965 -0.4522147 -0.4508456 -0.4501642 -0.4482565 -0.4478502 -0.4454878 -0.4449566 -0.4428423 -0.4413731 -0.4413005 -0.4361584 -0.4360392 -0.4326063 -0.4322833 -0.4312092 -0.4299526 -0.0590512 0.1152788 0.1752372 0.2270358 0.3120685 0.3560927 0.4355979 0.4759662 0.4777482 0.4894916 0.5350531 0.5364403 0.5704287 0.5779446 0.6315752 0.6425278 0.6586779 0.6590136 0.6731439 0.6738392 0.6796892 0.7331579 0.7745528 0.8480005 0.8674323 0.9263019 0.9282543 0.9878206 1.0036213 1.0433401 1.0998143 1.1609075 1.1650481 1.1656356 1.1994305 1.2508859 1.3411875 1.3601785 1.4489877 1.4716067 1.4752353 1.5355677 1.5435069 1.5936250 1.6627187 1.7297077 1.7602294 1.8234341 1.8651794 1.8663325 1.9247713 1.9372374 1.9539323 1.9915899 2.0263577 2.0523766 2.0600173 2.0972850 2.1625255 2.2037644 2.2281471 2.2527542 2.2786971 2.3245547 2.3808174 2.3823264 2.3883315 2.4077629 2.4100340 2.4830856 2.4847607 2.5040481 2.5797146 2.6321310 2.6364866 2.6638152 2.7171050 2.7616875 2.7748011 2.8023186 2.8071841 2.8337849 2.8889220 2.8928002 2.9331675 2.9799753 3.0077575 3.0360214 3.0511433 3.0549419 3.0724643 3.0963245 3.1480404 3.1556782 3.1803628 3.2081110 3.2226200 3.2704320 3.3274098 3.3384361 3.3727962 3.3801993 3.4041932 3.4190790 3.4431895 3.4773373 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1269 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1269 128 allocate hpanel 1.2 MB dimensions 1269 128 allocate spanelus 1.2 MB dimensions 1269 128 allocate slen 1.2 MB dimensions 1269 128 allocate x2 1.2 MB dimensions 1269 128 allocate legendre 16.1 MB dimensions 1269 13 128 allocate al,bl (row) 0.4 MB dimensions 1269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1269 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1269 4 allocate phsc 0.0 MB dimensions 1269 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6192.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2322.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.180 1249.877 Mflops Seclr4(Backtransform (CPU)) : 0.090 720.189 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.2, HORB = 0.0, DIAG = 3.3 K= 0.25000 0.25000 0.27778 93 MATRIX SIZE 1269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188768 -7.0188767 -7.0133475 -7.0114118 -6.3327420 -6.3081905 -6.3081429 -6.3081235 -6.3080748 -6.3022621 -6.3022514 -6.3016137 -6.3016054 -6.2993669 -6.2993238 -6.2993008 -6.2992547 -6.2906879 -6.2864552 -6.2864547 -3.6383783 -3.6383783 -3.6303002 -2.7577838 -0.7872429 -0.7813506 -0.7786159 -0.4674310 -0.4635538 -0.4627595 -0.4587383 -0.4580370 -0.4577453 -0.4575535 -0.4559160 -0.4537876 -0.4524564 -0.4502489 -0.4496066 -0.4482833 -0.4475806 -0.4455091 -0.4451687 -0.4434401 -0.4414566 -0.4409974 -0.4364710 -0.4357306 -0.4329324 -0.4323174 -0.4318404 -0.4293017 -0.0480971 0.0820022 0.1734566 0.2570799 0.3136326 0.3849756 0.3998458 0.4770198 0.4819698 0.4873862 0.5283068 0.5312357 0.5816745 0.5942310 0.6249086 0.6421025 0.6545251 0.6558963 0.6746234 0.6803599 0.6815936 0.7168400 0.7717676 0.8450652 0.8839401 0.9180177 0.9288575 0.9568813 0.9870030 1.0308443 1.1105822 1.1464047 1.1632252 1.2017604 1.2347254 1.2748633 1.3280190 1.3846994 1.4339368 1.4532542 1.4734086 1.5436605 1.5553984 1.6261088 1.6735225 1.7259470 1.7597146 1.8002752 1.8569810 1.8642347 1.8963716 1.9362067 1.9540518 1.9649744 1.9803859 2.0208863 2.0872023 2.1203755 2.1491614 2.1922284 2.2142218 2.2998264 2.3078976 2.3196329 2.3493733 2.3508592 2.3770380 2.4273866 2.4356972 2.4762678 2.5143705 2.5370428 2.5812478 2.6077475 2.6568149 2.6815789 2.7048170 2.7106241 2.7658479 2.7915728 2.8381144 2.8557608 2.8704229 2.8960871 2.9223574 2.9661985 2.9765366 3.0416152 3.0827139 3.0956500 3.1089507 3.1394147 3.1693960 3.1738004 3.2145870 3.2253563 3.2528812 3.3041241 3.3061362 3.3463450 3.3560597 3.3781531 3.3832200 3.4205139 3.4306164 3.4530385 3.4702448 3.4899621 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1279 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1279 128 allocate hpanel 1.2 MB dimensions 1279 128 allocate spanelus 1.2 MB dimensions 1279 128 allocate slen 1.2 MB dimensions 1279 128 allocate x2 1.2 MB dimensions 1279 128 allocate legendre 16.2 MB dimensions 1279 13 128 allocate al,bl (row) 0.4 MB dimensions 1279 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1279 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1279 4 allocate phsc 0.0 MB dimensions 1279 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5811.780 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.930 2249.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.670 1044.814 Mflops Seclr4(Backtransform (CPU)) : 0.080 823.033 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.4, HORB = 0.0, DIAG = 3.8 K= 0.25000 0.25000 0.38889 94 MATRIX SIZE 1279 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188771 -7.0188769 -7.0133476 -7.0114118 -6.3327420 -6.3081908 -6.3081430 -6.3081235 -6.3080751 -6.3022621 -6.3022519 -6.3016142 -6.3016060 -6.2993671 -6.2993238 -6.2993008 -6.2992551 -6.2906883 -6.2864553 -6.2864550 -3.6383784 -3.6383783 -3.6303003 -2.7577841 -0.7873536 -0.7813259 -0.7785975 -0.4672771 -0.4634139 -0.4630917 -0.4588434 -0.4584816 -0.4577871 -0.4573330 -0.4559657 -0.4535594 -0.4526484 -0.4497280 -0.4490431 -0.4483324 -0.4472762 -0.4458152 -0.4454089 -0.4439969 -0.4415763 -0.4407068 -0.4363427 -0.4354267 -0.4333289 -0.4325799 -0.4323070 -0.4288197 -0.0349495 0.0550231 0.1719327 0.2854798 0.3149662 0.3641852 0.4183648 0.4772250 0.4781441 0.4913336 0.5229257 0.5259248 0.5843945 0.6071480 0.6225967 0.6412783 0.6469906 0.6539952 0.6763927 0.6800606 0.6911066 0.7070513 0.7519263 0.8386090 0.9114913 0.9164665 0.9250735 0.9477847 0.9845441 1.0312613 1.0908897 1.0995363 1.2048346 1.2190265 1.2281137 1.3183729 1.3282474 1.3888112 1.4240340 1.4775902 1.5077553 1.5324821 1.5695493 1.5837294 1.7034231 1.7150016 1.7281439 1.8244869 1.8260482 1.8591726 1.8899364 1.8959547 1.9383485 1.9552041 2.0051383 2.0539621 2.0960904 2.1085955 2.1191898 2.1853727 2.2294789 2.2644733 2.2908258 2.3045227 2.3223121 2.4035168 2.4115909 2.4565696 2.4589432 2.4861535 2.4936923 2.5101913 2.5606233 2.6433337 2.6533148 2.6892887 2.7018053 2.7063472 2.7466010 2.7749741 2.8208091 2.8415721 2.8889504 2.9092727 2.9590938 2.9973025 3.0035563 3.0753988 3.0756180 3.1128710 3.1296447 3.1552924 3.1782759 3.1792494 3.2074401 3.2345084 3.2409616 3.2706581 3.2958435 3.3192887 3.3628860 3.3991444 3.4022044 3.4276584 3.4334912 3.4649042 3.4878340 3.4903796 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1277 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1277 128 allocate hpanel 1.2 MB dimensions 1277 128 allocate spanelus 1.2 MB dimensions 1277 128 allocate slen 1.2 MB dimensions 1277 128 allocate x2 1.2 MB dimensions 1277 128 allocate legendre 16.2 MB dimensions 1277 13 128 allocate al,bl (row) 0.4 MB dimensions 1277 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1277 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1277 4 allocate phsc 0.0 MB dimensions 1277 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5784.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.940 2215.363 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.330 1191.669 Mflops Seclr4(Backtransform (CPU)) : 0.090 724.768 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.25000 0.25000 0.50000 95 MATRIX SIZE 1277 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188771 -7.0188769 -7.0133477 -7.0114118 -6.3327420 -6.3081910 -6.3081428 -6.3081235 -6.3080750 -6.3022617 -6.3022518 -6.3016137 -6.3016063 -6.2993674 -6.2993237 -6.2993008 -6.2992550 -6.2906881 -6.2864553 -6.2864552 -3.6383784 -3.6383783 -3.6303003 -2.7577842 -0.7873972 -0.7813163 -0.7785902 -0.4672183 -0.4633659 -0.4632052 -0.4588932 -0.4586315 -0.4578241 -0.4572300 -0.4559446 -0.4534930 -0.4527174 -0.4495256 -0.4487517 -0.4483856 -0.4470124 -0.4462336 -0.4454322 -0.4442246 -0.4416168 -0.4405999 -0.4361463 -0.4352804 -0.4335167 -0.4329554 -0.4322985 -0.4286481 -0.0277687 0.0431829 0.1713414 0.3041298 0.3154830 0.3425755 0.4382449 0.4690994 0.4786507 0.4944929 0.5209961 0.5225329 0.5834830 0.6122123 0.6245214 0.6407129 0.6414922 0.6533051 0.6784133 0.6786264 0.6959445 0.7040407 0.7420612 0.8341289 0.9112590 0.9125732 0.9412126 0.9547044 0.9845083 1.0294793 1.0645081 1.0942123 1.2038793 1.2310178 1.2600639 1.2735374 1.3405414 1.4203347 1.4420050 1.4859513 1.5038023 1.5356108 1.5492837 1.5749752 1.7069170 1.7219686 1.7440386 1.7866282 1.7877775 1.8710876 1.8808717 1.9075825 1.9279128 2.0045470 2.0232536 2.0389750 2.0775291 2.1027484 2.1085038 2.1727877 2.2556286 2.2589744 2.2670127 2.2982111 2.3293989 2.4094869 2.4142146 2.4508637 2.4648130 2.4671039 2.5447435 2.5467892 2.5474012 2.5980850 2.6402489 2.6693491 2.6867235 2.7265119 2.7603108 2.7825644 2.8090381 2.8515740 2.8840924 2.9191526 2.9970612 3.0350964 3.0421559 3.0597625 3.0599615 3.0952893 3.1150669 3.1483767 3.1660436 3.2018016 3.2118264 3.2299923 3.2517698 3.2574240 3.2726125 3.3417507 3.3623705 3.3791825 3.4181450 3.4188441 3.4258508 3.4552888 3.4992035 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1267 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1267 128 allocate hpanel 1.2 MB dimensions 1267 128 allocate spanelus 1.2 MB dimensions 1267 128 allocate slen 1.2 MB dimensions 1267 128 allocate x2 1.2 MB dimensions 1267 128 allocate legendre 16.1 MB dimensions 1267 13 128 allocate al,bl (row) 0.4 MB dimensions 1267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1267 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1267 4 allocate phsc 0.0 MB dimensions 1267 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5649.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.890 2285.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.640 745.019 Mflops Seclr4(Backtransform (CPU)) : 0.110 580.093 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 4.8 K= 0.25000 0.32143 0.05556 96 MATRIX SIZE 1267 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133474 -7.0114117 -6.3327462 -6.3081968 -6.3081496 -6.3081167 -6.3080683 -6.3022658 -6.3022554 -6.3016116 -6.3016045 -6.2993669 -6.2993371 -6.2992864 -6.2992537 -6.2906879 -6.2864550 -6.2864548 -3.6383818 -3.6383782 -3.6302990 -2.7577309 -0.7865030 -0.7841908 -0.7791669 -0.4672648 -0.4641775 -0.4624370 -0.4588578 -0.4570488 -0.4569519 -0.4564506 -0.4541994 -0.4539087 -0.4521918 -0.4511681 -0.4507007 -0.4490554 -0.4481348 -0.4469765 -0.4462024 -0.4424419 -0.4413319 -0.4402663 -0.4363370 -0.4361960 -0.4325778 -0.4323102 -0.4307695 -0.4304404 -0.0386804 0.1490337 0.1631520 0.2059448 0.2926614 0.3424798 0.4420906 0.4669092 0.4760539 0.4936384 0.5366759 0.5392220 0.5470962 0.5671807 0.6276855 0.6451743 0.6565587 0.6615849 0.6645878 0.6729514 0.6755581 0.7203318 0.7362356 0.8567376 0.8816958 0.9475944 0.9731137 0.9982606 1.0485848 1.0788873 1.0914977 1.1324397 1.1513319 1.1834554 1.2250989 1.2520738 1.3146543 1.3502840 1.4731689 1.5022761 1.5137165 1.5301910 1.5375725 1.6232906 1.6408045 1.7320711 1.7671247 1.8098428 1.8386104 1.8797201 1.9037181 1.9513392 1.9700871 2.0087708 2.0240732 2.0551779 2.0748785 2.1341144 2.1661767 2.1767527 2.2032105 2.2254254 2.2642333 2.2894337 2.3001761 2.3107014 2.3273165 2.3653593 2.3932620 2.4595361 2.4914100 2.5245839 2.5609501 2.6296018 2.6483577 2.6603029 2.6928591 2.7168783 2.7375304 2.8109056 2.8379461 2.8581864 2.8669097 2.9042045 2.9268200 2.9677825 2.9901235 3.0122205 3.0333038 3.0511368 3.0742318 3.1071713 3.1340400 3.1672625 3.1913126 3.2189925 3.2744061 3.2789193 3.3216102 3.3399029 3.3725596 3.3979115 3.4361705 3.4527111 3.4638387 3.4849176 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1268 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1268 128 allocate hpanel 1.2 MB dimensions 1268 128 allocate spanelus 1.2 MB dimensions 1268 128 allocate slen 1.2 MB dimensions 1268 128 allocate x2 1.2 MB dimensions 1268 128 allocate legendre 16.1 MB dimensions 1268 13 128 allocate al,bl (row) 0.4 MB dimensions 1268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1268 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) 123 allocate YL 1.2 MB dimensions 15 1268 4 allocate phsc 0.0 MB dimensions 1268 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.9 Wall Time for VxV (hns) : 0.1 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5663.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.550 799.498 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.930 551.378 Mflops Seclr4(Backtransform (CPU)) : 0.110 577.355 Mflops TIME HAMILT (CPU) = 0.8, HNS = 3.4, HORB = 0.0, DIAG = 7.7 K= 0.25000 0.32143 0.16667 97 MATRIX SIZE 1268 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133474 -7.0114117 -6.3327462 -6.3081968 -6.3081497 -6.3081166 -6.3080682 -6.3022660 -6.3022552 -6.3016115 -6.3016046 -6.2993668 -6.2993373 -6.2992863 -6.2992537 -6.2906879 -6.2864551 -6.2864547 -3.6383818 -3.6383782 -3.6302990 -2.7577311 -0.7865759 -0.7841691 -0.7791516 -0.4671607 -0.4640948 -0.4626024 -0.4585714 -0.4572025 -0.4569153 -0.4567199 -0.4544732 -0.4535960 -0.4523394 -0.4508199 -0.4505642 -0.4491014 -0.4482230 -0.4471592 -0.4458890 -0.4428715 -0.4412101 -0.4402514 -0.4365353 -0.4360363 -0.4326576 -0.4324341 -0.4311885 -0.4299520 -0.0332602 0.1322463 0.1506833 0.2302009 0.2914974 0.3615072 0.4249045 0.4607037 0.4788827 0.4913506 0.5374590 0.5390431 0.5504125 0.5796490 0.6218141 0.6445719 0.6552636 0.6591353 0.6671722 0.6729664 0.6770782 0.7077467 0.7524205 0.8632941 0.8748551 0.9301220 0.9360857 1.0100399 1.0210832 1.0781609 1.1261431 1.1367296 1.1693118 1.1895124 1.2210566 1.2691646 1.3210276 1.3686180 1.4631980 1.4724466 1.5053324 1.5340206 1.5650734 1.6424820 1.6582233 1.7190161 1.7519022 1.8161303 1.8419051 1.8619662 1.9155249 1.9324882 1.9575391 1.9758135 1.9920266 2.0556342 2.0875898 2.1112717 2.1432033 2.1793271 2.1967888 2.2482156 2.2591544 2.2793368 2.3112689 2.3368716 2.3452985 2.3843385 2.4246732 2.4437946 2.5058566 2.5267946 2.5723328 2.6230430 2.6425149 2.6466762 2.6882180 2.7285370 2.7619184 2.7912456 2.8218544 2.8307254 2.8631892 2.8967640 2.9319340 2.9652522 2.9967334 3.0318651 3.0594329 3.0761298 3.0935571 3.1138458 3.1542240 3.1813442 3.1887472 3.2190999 3.2705313 3.3025230 3.3190809 3.3590794 3.3813771 3.3963609 3.4235963 3.4378144 3.4556046 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1270 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1270 128 allocate hpanel 1.2 MB dimensions 1270 128 allocate spanelus 1.2 MB dimensions 1270 128 allocate slen 1.2 MB dimensions 1270 128 allocate x2 1.2 MB dimensions 1270 128 allocate legendre 16.1 MB dimensions 1270 13 128 allocate al,bl (row) 0.4 MB dimensions 1270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1270 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1270 4 allocate phsc 0.0 MB dimensions 1270 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 4.3 Wall Time for VxV (hns) : 0.1 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.600 1137.991 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.500 455.196 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.680 583.585 Mflops Seclr4(Backtransform (CPU)) : 0.190 339.558 Mflops TIME HAMILT (CPU) = 1.8, HNS = 4.8, HORB = 0.0, DIAG = 10.0 K= 0.25000 0.32143 0.27778 98 MATRIX SIZE 1270 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133475 -7.0114117 -6.3327462 -6.3081969 -6.3081497 -6.3081166 -6.3080683 -6.3022659 -6.3022551 -6.3016116 -6.3016047 -6.2993669 -6.2993373 -6.2992862 -6.2992539 -6.2906880 -6.2864552 -6.2864548 -3.6383818 -3.6383782 -3.6302991 -2.7577314 -0.7866868 -0.7841365 -0.7791281 -0.4670208 -0.4639813 -0.4628307 -0.4581979 -0.4573197 -0.4570974 -0.4568054 -0.4547626 -0.4532620 -0.4525282 -0.4503622 -0.4502629 -0.4491681 -0.4482803 -0.4472842 -0.4458646 -0.4437061 -0.4409230 -0.4402024 -0.4365054 -0.4357635 -0.4330360 -0.4324202 -0.4318622 -0.4293831 -0.0234171 0.1031552 0.1499702 0.2510850 0.2946957 0.3864632 0.3986686 0.4641513 0.4802909 0.4883439 0.5321590 0.5346229 0.5624130 0.5931928 0.6133888 0.6429015 0.6517392 0.6566408 0.6692610 0.6738731 0.6807551 0.6973887 0.7580594 0.8533737 0.8726959 0.9090779 0.9442698 0.9943746 1.0186046 1.0527350 1.1166996 1.1510120 1.1713392 1.2023357 1.2610155 1.3026831 1.3394622 1.3828110 1.4530213 1.4612553 1.4885998 1.5473001 1.5767752 1.6372564 1.6853549 1.7199981 1.7526465 1.7989918 1.8259117 1.8448752 1.8784060 1.9176173 1.9588551 1.9791950 1.9898296 2.0359452 2.0460406 2.0662445 2.1578282 2.1940768 2.2113820 2.2263349 2.2815960 2.2974067 2.3068342 2.3284772 2.3805170 2.4228287 2.4289617 2.4560647 2.5009003 2.5283649 2.5766680 2.6138783 2.6430155 2.6630617 2.7015028 2.7135701 2.7346077 2.7501318 2.8038223 2.8461100 2.8954851 2.9155763 2.9549960 2.9692460 2.9974519 3.0473192 3.0707717 3.1091224 3.1191028 3.1491640 3.1679408 3.1752395 3.1975916 3.2609341 3.2862591 3.2910309 3.3126466 3.3156464 3.3421940 3.4001806 3.4127931 3.4362464 3.4655518 3.4894717 3.4975294 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1278 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1278 128 allocate hpanel 1.2 MB dimensions 1278 128 allocate spanelus 1.2 MB dimensions 1278 128 allocate slen 1.2 MB dimensions 1278 128 allocate x2 1.2 MB dimensions 1278 128 allocate legendre 16.2 MB dimensions 1278 13 128 allocate al,bl (row) 0.4 MB dimensions 1278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1278 4 Time for al,bl (hamilt) : 0.3 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1278 4 allocate phsc 0.0 MB dimensions 1278 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.2 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.300 2319.263 Mflops Seclr4(Transform to eig.problem (CPU)) : 5.200 401.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.760 411.704 Mflops Seclr4(Backtransform (CPU)) : 0.150 435.542 Mflops TIME HAMILT (CPU) = 1.6, HNS = 4.1, HORB = 0.0, DIAG = 12.4 K= 0.25000 0.32143 0.38889 99 MATRIX SIZE 1278 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188771 -7.0188769 -7.0133476 -7.0114118 -6.3327462 -6.3081972 -6.3081496 -6.3081166 -6.3080684 -6.3022660 -6.3022553 -6.3016119 -6.3016051 -6.2993671 -6.2993374 -6.2992862 -6.2992540 -6.2906883 -6.2864553 -6.2864548 -3.6383818 -3.6383783 -3.6302992 -2.7577317 -0.7867837 -0.7841083 -0.7791077 -0.4669192 -0.4639022 -0.4629999 -0.4581005 -0.4573659 -0.4571200 -0.4567919 -0.4548689 -0.4530986 -0.4526213 -0.4501023 -0.4497817 -0.4492535 -0.4481693 -0.4474532 -0.4461635 -0.4445517 -0.4406852 -0.4401392 -0.4360748 -0.4354483 -0.4335015 -0.4326592 -0.4323639 -0.4289575 -0.0120288 0.0795794 0.1495225 0.2646790 0.3052536 0.3603173 0.4248381 0.4695915 0.4799003 0.4842798 0.5263688 0.5311277 0.5691266 0.6046173 0.6077327 0.6390608 0.6460804 0.6552258 0.6708203 0.6746445 0.6864378 0.6913971 0.7405532 0.8518750 0.8760044 0.9103504 0.9510673 0.9926452 1.0180125 1.0262856 1.0954389 1.1179321 1.2017188 1.2371095 1.2680117 1.3397626 1.3473069 1.4034718 1.4572318 1.4735993 1.4970815 1.5359659 1.5734516 1.6084858 1.6909349 1.7278717 1.7452315 1.8005982 1.8050077 1.8432092 1.8679864 1.8855376 1.9550676 1.9685531 1.9876350 2.0278380 2.0438668 2.0714905 2.0956515 2.2042345 2.2120109 2.2367772 2.2739157 2.3071237 2.3530814 2.3637914 2.3739070 2.4360243 2.4425055 2.4717881 2.4935155 2.5125854 2.5472921 2.5866947 2.6283552 2.6674215 2.6817533 2.6980703 2.7625809 2.7841966 2.8430483 2.8607992 2.8802811 2.9139307 2.9837573 2.9993711 3.0161862 3.0561763 3.0837345 3.1074157 3.1363877 3.1542395 3.1847398 3.2005382 3.2035673 3.2395966 3.2577149 3.2803642 3.3042124 3.3312553 3.3365659 3.3815771 3.4139535 3.4333314 3.4572039 3.4782948 3.4987828 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1279 allocate HS 12.5 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1279 128 allocate hpanel 1.2 MB dimensions 1279 128 allocate spanelus 1.2 MB dimensions 1279 128 allocate slen 1.2 MB dimensions 1279 128 allocate x2 1.2 MB dimensions 1279 128 allocate legendre 16.2 MB dimensions 1279 13 128 allocate al,bl (row) 0.4 MB dimensions 1279 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1279 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 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) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1279 4 allocate phsc 0.0 MB dimensions 1279 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 161 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.350 1992.610 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.060 683.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 6.990 399.092 Mflops Seclr4(Backtransform (CPU)) : 0.100 658.426 Mflops TIME HAMILT (CPU) = 1.0, HNS = 3.1, HORB = 0.0, DIAG = 10.5 K= 0.25000 0.32143 0.50000 100 MATRIX SIZE 1279 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188771 -7.0188770 -7.0133476 -7.0114118 -6.3327462 -6.3081972 -6.3081497 -6.3081166 -6.3080685 -6.3022659 -6.3022553 -6.3016118 -6.3016051 -6.2993671 -6.2993374 -6.2992862 -6.2992541 -6.2906881 -6.2864553 -6.2864549 -3.6383818 -3.6383783 -3.6302992 -2.7577318 -0.7868218 -0.7840972 -0.7790996 -0.4668808 -0.4638729 -0.4630581 -0.4581222 -0.4574575 -0.4569070 -0.4568727 -0.4548571 -0.4530884 -0.4526163 -0.4500002 -0.4495247 -0.4493404 -0.4478744 -0.4477491 -0.4463581 -0.4449123 -0.4406070 -0.4401071 -0.4357418 -0.4352586 -0.4337634 -0.4330631 -0.4323552 -0.4288017 -0.0061384 0.0695689 0.1493319 0.2691709 0.3175660 0.3407094 0.4419372 0.4721113 0.4750833 0.4840776 0.5233055 0.5295110 0.5710812 0.6062324 0.6099607 0.6352548 0.6436036 0.6548041 0.6715085 0.6748856 0.6891141 0.6901626 0.7303413 0.8415013 0.8957234 0.9139624 0.9474568 0.9960246 1.0048685 1.0253170 1.0844835 1.1082819 1.2159364 1.2419054 1.2907031 1.3027660 1.3679511 1.4467433 1.4580463 1.4890467 1.4961579 1.5238685 1.5482975 1.6100970 1.6806591 1.7235986 1.7566214 1.7784853 1.8024452 1.8424850 1.8606798 1.9071040 1.9606630 1.9849743 1.9883442 1.9997079 2.0080029 2.0505792 2.1218599 2.1997279 2.2205425 2.2469116 2.2583844 2.3052826 2.3763770 2.3771597 2.3887299 2.4191360 2.4565307 2.4690536 2.5020152 2.5070280 2.5388832 2.5684504 2.6207318 2.6320951 2.6658010 2.7206891 2.7672746 2.8090810 2.8575437 2.8740664 2.9270083 2.9300878 2.9554672 2.9888706 3.0398300 3.0614623 3.0771103 3.0870737 3.1271390 3.1519257 3.1772184 3.1925271 3.2289967 3.2374303 3.2909757 3.2940045 3.3134659 3.3269023 3.3448769 3.3476939 3.4162447 3.4303585 3.4546558 3.4652850 3.4848374 3.4918996 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1264 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1264 128 allocate hpanel 1.2 MB dimensions 1264 128 allocate spanelus 1.2 MB dimensions 1264 128 allocate slen 1.2 MB dimensions 1264 128 allocate x2 1.2 MB dimensions 1264 128 allocate legendre 16.0 MB dimensions 1264 13 128 allocate al,bl (row) 0.4 MB dimensions 1264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1264 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1264 4 allocate phsc 0.0 MB dimensions 1264 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 4.4 Wall Time for VxV (hns) : 0.1 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.320 2103.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 4.910 411.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.100 379.247 Mflops Seclr4(Backtransform (CPU)) : 0.130 482.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 4.7, HORB = 0.0, DIAG = 12.5 K= 0.25000 0.39286 0.05556 101 MATRIX SIZE 1264 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133473 -7.0114117 -6.3327497 -6.3082012 -6.3081544 -6.3081118 -6.3080634 -6.3022704 -6.3022565 -6.3016101 -6.3016034 -6.2993669 -6.2993479 -6.2992747 -6.2992528 -6.2906879 -6.2864549 -6.2864547 -3.6383845 -3.6383782 -3.6302981 -2.7576889 -0.7870004 -0.7860761 -0.7789654 -0.4666354 -0.4646541 -0.4626747 -0.4597088 -0.4560773 -0.4559484 -0.4553808 -0.4530798 -0.4528579 -0.4522293 -0.4518535 -0.4507909 -0.4501817 -0.4493271 -0.4478810 -0.4465286 -0.4425431 -0.4410776 -0.4395127 -0.4369948 -0.4360629 -0.4327056 -0.4322706 -0.4308870 -0.4303548 -0.0071866 0.1107904 0.1762902 0.2180195 0.2748202 0.3561335 0.4201290 0.4543397 0.4807862 0.5019878 0.5222929 0.5404983 0.5465843 0.5736081 0.6162324 0.6434420 0.6560661 0.6606934 0.6627217 0.6704405 0.6778300 0.7002980 0.7153731 0.8726829 0.9018532 0.9377953 0.9893799 0.9948249 1.0429628 1.0793952 1.1027238 1.1548662 1.1825004 1.2034179 1.2188489 1.2731537 1.3171903 1.3705728 1.4648278 1.4786438 1.5052745 1.5716030 1.5781842 1.6587509 1.6735170 1.7227435 1.7360703 1.7741439 1.8140569 1.8718934 1.8959589 1.9272292 1.9512854 2.0153435 2.0380958 2.0487163 2.0929994 2.1114752 2.1341554 2.1691865 2.2054501 2.2357079 2.2391446 2.2587157 2.2773275 2.3214465 2.3430750 2.3707805 2.4099938 2.4179762 2.4566864 2.5150574 2.5252136 2.5889926 2.6129634 2.6475361 2.6657833 2.7142057 2.7380899 2.7807342 2.8210915 2.8551724 2.8644777 2.8759476 2.9136842 2.9507516 3.0069766 3.0470846 3.0591055 3.0874229 3.1031172 3.1523456 3.1551412 3.1853905 3.2163619 3.2400046 3.2584701 3.2846379 3.2923914 3.3551175 3.3615182 3.4050814 3.4280478 3.4739956 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1260 allocate HS 12.1 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1260 128 allocate hpanel 1.2 MB dimensions 1260 128 allocate spanelus 1.2 MB dimensions 1260 128 allocate slen 1.2 MB dimensions 1260 128 allocate x2 1.2 MB dimensions 1260 128 allocate legendre 16.0 MB dimensions 1260 13 128 allocate al,bl (row) 0.4 MB dimensions 1260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1260 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) 123 allocate YL 1.2 MB dimensions 15 1260 4 allocate phsc 0.0 MB dimensions 1260 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 3.6 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.250 2667.168 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.990 501.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 7.050 378.322 Mflops Seclr4(Backtransform (CPU)) : 0.180 348.390 Mflops TIME HAMILT (CPU) = 0.8, HNS = 4.0, HORB = 0.0, DIAG = 11.5 K= 0.25000 0.39286 0.16667 102 MATRIX SIZE 1260 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188769 -7.0188766 -7.0133473 -7.0114116 -6.3327497 -6.3082013 -6.3081542 -6.3081116 -6.3080633 -6.3022703 -6.3022563 -6.3016102 -6.3016031 -6.2993669 -6.2993478 -6.2992746 -6.2992528 -6.2906878 -6.2864548 -6.2864547 -3.6383845 -3.6383781 -3.6302981 -2.7576891 -0.7869772 -0.7861400 -0.7789496 -0.4665632 -0.4645998 -0.4627334 -0.4593114 -0.4561952 -0.4558919 -0.4554660 -0.4531604 -0.4528426 -0.4524470 -0.4516305 -0.4506295 -0.4503482 -0.4492233 -0.4484668 -0.4461502 -0.4428900 -0.4411068 -0.4393369 -0.4370308 -0.4359369 -0.4326427 -0.4325435 -0.4312926 -0.4299488 -0.0023730 0.1123541 0.1509945 0.2390298 0.2693369 0.3726543 0.4186736 0.4451231 0.4816718 0.4961662 0.5295148 0.5408461 0.5442513 0.5812058 0.6104452 0.6420040 0.6553302 0.6589285 0.6638664 0.6708336 0.6782824 0.6922985 0.7319285 0.8666471 0.8946657 0.9157850 0.9500903 1.0233824 1.0440123 1.1004057 1.1037646 1.1240361 1.1939816 1.2110807 1.2434475 1.2974311 1.3133243 1.3862654 1.4466425 1.4882384 1.5277119 1.5511783 1.5915350 1.6566327 1.6782151 1.7047047 1.7559356 1.7655407 1.8024020 1.8493894 1.8795553 1.9400508 1.9549544 1.9834369 2.0231112 2.0329621 2.0778965 2.1283198 2.1465216 2.1669082 2.1749656 2.2124727 2.2422359 2.2665789 2.2832173 2.3159251 2.3513781 2.3636499 2.4172130 2.4598768 2.5042123 2.5315480 2.5499703 2.5596914 2.6300622 2.6429679 2.6575271 2.6965524 2.7706104 2.7770708 2.8090131 2.8145122 2.8666280 2.9098434 2.9521352 2.9819027 2.9918702 3.0139008 3.0507412 3.0637596 3.1146319 3.1352162 3.1857674 3.2072424 3.2148415 3.2550222 3.2691929 3.2788634 3.3123482 3.3569313 3.3778805 3.4241288 3.4280690 3.4538144 3.4720186 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1268 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1268 128 allocate hpanel 1.2 MB dimensions 1268 128 allocate spanelus 1.2 MB dimensions 1268 128 allocate slen 1.2 MB dimensions 1268 128 allocate x2 1.2 MB dimensions 1268 128 allocate legendre 16.1 MB dimensions 1268 13 128 allocate al,bl (row) 0.4 MB dimensions 1268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1268 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1268 4 allocate phsc 0.0 MB dimensions 1268 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.7 Wall Time for VxV (hns) : 0.2 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5663.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.470 825.393 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.450 610.853 Mflops Seclr4(Backtransform (CPU)) : 0.160 399.444 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.1, HORB = 0.0, DIAG = 7.2 K= 0.25000 0.39286 0.27778 103 MATRIX SIZE 1268 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133474 -7.0114117 -6.3327497 -6.3082014 -6.3081543 -6.3081117 -6.3080635 -6.3022705 -6.3022565 -6.3016104 -6.3016034 -6.2993669 -6.2993479 -6.2992746 -6.2992531 -6.2906880 -6.2864550 -6.2864547 -3.6383845 -3.6383782 -3.6302982 -2.7576894 -0.7869412 -0.7862385 -0.7789255 -0.4664733 -0.4645360 -0.4628100 -0.4586917 -0.4563218 -0.4558941 -0.4554770 -0.4534999 -0.4527151 -0.4525445 -0.4513046 -0.4505226 -0.4504697 -0.4491765 -0.4489347 -0.4460779 -0.4438537 -0.4408997 -0.4390259 -0.4367770 -0.4357241 -0.4330364 -0.4325662 -0.4319454 -0.4294573 0.0061578 0.1148540 0.1260718 0.2400841 0.2837136 0.3843674 0.4170619 0.4424360 0.4824457 0.4920405 0.5331939 0.5370303 0.5462435 0.5907078 0.6040904 0.6386598 0.6526589 0.6571667 0.6649319 0.6713476 0.6813115 0.6865813 0.7444988 0.8414314 0.8797173 0.9075534 0.9541796 1.0147278 1.0472535 1.0741344 1.1035621 1.1349238 1.1967865 1.2230886 1.2674890 1.3302000 1.3599875 1.3801420 1.4437776 1.4969384 1.5328842 1.5475129 1.6058823 1.6195477 1.6769963 1.7291873 1.7512592 1.7739358 1.7783690 1.8309557 1.8659702 1.8956151 1.9388793 1.9840890 2.0001136 2.0314371 2.0679745 2.0992708 2.1445261 2.1668135 2.1882899 2.1980316 2.2378744 2.2739350 2.2832289 2.3159540 2.3638692 2.3927532 2.4520153 2.4745070 2.5009395 2.5427191 2.5559109 2.5657057 2.6169277 2.6645544 2.6810514 2.7093160 2.7397265 2.7719826 2.7839629 2.8324491 2.8961773 2.9369585 2.9480869 2.9883000 3.0184841 3.0266305 3.0461586 3.0989416 3.1339978 3.1542348 3.1684979 3.1812153 3.2022545 3.2343269 3.2638793 3.2892517 3.3268208 3.3408586 3.3802756 3.4209497 3.4463253 3.4611995 3.4743233 3.4988982 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1274 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1274 128 allocate hpanel 1.2 MB dimensions 1274 128 allocate spanelus 1.2 MB dimensions 1274 128 allocate slen 1.2 MB dimensions 1274 128 allocate x2 1.2 MB dimensions 1274 128 allocate legendre 16.2 MB dimensions 1274 13 128 allocate al,bl (row) 0.4 MB dimensions 1274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1274 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) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1274 4 allocate phsc 0.0 MB dimensions 1274 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 3.0 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 3829.257 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.240 1667.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.710 743.144 Mflops Seclr4(Backtransform (CPU)) : 0.140 460.838 Mflops TIME HAMILT (CPU) = 1.3, HNS = 3.5, HORB = 0.0, DIAG = 5.3 K= 0.25000 0.39286 0.38889 104 MATRIX SIZE 1274 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188770 -7.0188769 -7.0133475 -7.0114117 -6.3327497 -6.3082015 -6.3081544 -6.3081117 -6.3080637 -6.3022706 -6.3022565 -6.3016105 -6.3016037 -6.2993670 -6.2993480 -6.2992746 -6.2992533 -6.2906880 -6.2864552 -6.2864548 -3.6383845 -3.6383782 -3.6302983 -2.7576897 -0.7869087 -0.7863257 -0.7789046 -0.4664109 -0.4644901 -0.4628582 -0.4581624 -0.4564026 -0.4558256 -0.4554914 -0.4536759 -0.4528856 -0.4523473 -0.4509990 -0.4506136 -0.4503408 -0.4493251 -0.4490573 -0.4462833 -0.4449372 -0.4406977 -0.4387211 -0.4361387 -0.4354484 -0.4336336 -0.4327493 -0.4324499 -0.4290809 0.0155646 0.1066738 0.1172608 0.2329302 0.3075463 0.3692655 0.4332359 0.4461217 0.4818430 0.4898399 0.5302164 0.5358683 0.5470736 0.5960421 0.6059836 0.6335509 0.6479284 0.6563725 0.6657641 0.6717175 0.6835998 0.6870419 0.7367488 0.8340189 0.8628765 0.9141518 0.9659389 0.9971056 1.0335917 1.0763153 1.0929873 1.1301821 1.1907518 1.2514454 1.3044953 1.3420131 1.3584677 1.4204092 1.4771862 1.4946437 1.5212012 1.5574658 1.5829956 1.6018802 1.6768430 1.7216124 1.7325309 1.7610658 1.7920989 1.8242205 1.8587021 1.8968912 1.9290322 1.9750627 1.9868939 2.0144540 2.0341852 2.0764268 2.0915097 2.1777878 2.1976193 2.2260188 2.2375634 2.2806337 2.3403091 2.3742182 2.3793387 2.3888650 2.4054992 2.4713790 2.4940885 2.5139258 2.5582364 2.5863698 2.6042961 2.6308839 2.6820822 2.7340638 2.7741518 2.7924576 2.8476358 2.8537969 2.8912604 2.9192469 2.9435630 2.9906464 3.0345547 3.0682025 3.0715196 3.1224258 3.1274638 3.1315500 3.1686196 3.1743334 3.2088913 3.2345193 3.2661510 3.2847427 3.3001432 3.3145233 3.3827006 3.4153610 3.4254239 3.4366750 3.4533890 3.4962337 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1275 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1275 128 allocate hpanel 1.2 MB dimensions 1275 128 allocate spanelus 1.2 MB dimensions 1275 128 allocate slen 1.2 MB dimensions 1275 128 allocate x2 1.2 MB dimensions 1275 128 allocate legendre 16.2 MB dimensions 1275 13 128 allocate al,bl (row) 0.4 MB dimensions 1275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1275 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1275 4 allocate phsc 0.0 MB dimensions 1275 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 3.4 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5314.543 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2410.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.930 1431.898 Mflops Seclr4(Backtransform (CPU)) : 0.080 812.812 Mflops TIME HAMILT (CPU) = 1.5, HNS = 3.9, HORB = 0.0, DIAG = 3.0 K= 0.25000 0.39286 0.50000 105 MATRIX SIZE 1275 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192341 -7.0188769 -7.0188768 -7.0133475 -7.0114117 -6.3327497 -6.3082016 -6.3081542 -6.3081117 -6.3080639 -6.3022705 -6.3022564 -6.3016106 -6.3016038 -6.2993671 -6.2993479 -6.2992745 -6.2992535 -6.2906881 -6.2864552 -6.2864548 -3.6383845 -3.6383782 -3.6302983 -2.7576898 -0.7868955 -0.7863603 -0.7788963 -0.4663943 -0.4644759 -0.4628672 -0.4579714 -0.4564234 -0.4556696 -0.4556067 -0.4536753 -0.4529912 -0.4522397 -0.4508953 -0.4506307 -0.4502647 -0.4493922 -0.4490879 -0.4464204 -0.4454270 -0.4406240 -0.4385959 -0.4356931 -0.4352638 -0.4340204 -0.4331156 -0.4324470 -0.4289426 0.0201447 0.0988075 0.1182164 0.2299736 0.3222153 0.3557211 0.4451967 0.4458965 0.4807534 0.4895151 0.5273277 0.5365124 0.5463306 0.5962953 0.6111124 0.6302098 0.6451137 0.6561546 0.6660907 0.6718504 0.6827568 0.6910209 0.7285847 0.8234579 0.8755064 0.9163434 0.9653826 0.9778226 1.0479720 1.0674414 1.0965393 1.1153321 1.1990622 1.2548506 1.3315140 1.3427308 1.3455975 1.4486576 1.4992833 1.5055297 1.5160463 1.5358711 1.5604643 1.6458181 1.6498693 1.6786246 1.7358182 1.7510509 1.7905047 1.8435946 1.8829690 1.9002145 1.9394079 1.9614417 1.9812998 1.9992243 2.0023636 2.0384441 2.0888498 2.1813042 2.2189615 2.2416061 2.2595516 2.3057345 2.3195549 2.3334254 2.3973815 2.4094183 2.4609427 2.4769180 2.4820729 2.4852305 2.5133203 2.5656041 2.5983623 2.6485992 2.6635050 2.7764979 2.7803268 2.8139071 2.8631277 2.8741468 2.9082470 2.9277600 2.9527226 2.9948857 2.9951368 3.0442462 3.0786061 3.1067208 3.1155318 3.1532351 3.1804581 3.1814383 3.2291667 3.2547227 3.2569591 3.2785887 3.2868756 3.3373786 3.3728173 3.3893190 3.4276577 3.4289319 3.4432982 3.4554315 3.4968144 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1263 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1263 128 allocate hpanel 1.2 MB dimensions 1263 128 allocate spanelus 1.2 MB dimensions 1263 128 allocate slen 1.2 MB dimensions 1263 128 allocate x2 1.2 MB dimensions 1263 128 allocate legendre 16.0 MB dimensions 1263 13 128 allocate al,bl (row) 0.4 MB dimensions 1263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1263 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1263 4 allocate phsc 0.0 MB dimensions 1263 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6105.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 2398.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.580 1700.167 Mflops Seclr4(Backtransform (CPU)) : 0.130 487.754 Mflops TIME HAMILT (CPU) = 1.0, HNS = 1.2, HORB = 0.0, DIAG = 2.7 K= 0.25000 0.46429 0.05556 106 MATRIX SIZE 1263 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133472 -7.0114117 -6.3327516 -6.3082036 -6.3081568 -6.3081096 -6.3080606 -6.3022733 -6.3022567 -6.3016097 -6.3016028 -6.2993669 -6.2993538 -6.2992684 -6.2992523 -6.2906879 -6.2864549 -6.2864547 -3.6383860 -3.6383781 -3.6302976 -2.7576656 -0.7885898 -0.7858390 -0.7788062 -0.4659492 -0.4652592 -0.4627708 -0.4602171 -0.4558267 -0.4546890 -0.4539032 -0.4530911 -0.4526294 -0.4520870 -0.4516838 -0.4510887 -0.4508261 -0.4503328 -0.4493086 -0.4460628 -0.4426581 -0.4409853 -0.4390630 -0.4374251 -0.4359438 -0.4328160 -0.4321140 -0.4311305 -0.4302535 0.0282439 0.0703198 0.1859494 0.2263843 0.2624354 0.3664351 0.4125587 0.4397726 0.4852963 0.5087100 0.5141293 0.5401380 0.5455858 0.5800926 0.6058965 0.6411840 0.6572946 0.6597176 0.6610250 0.6706731 0.6800734 0.6897598 0.7046800 0.8914181 0.9152885 0.9231633 0.9715626 1.0010804 1.0579877 1.0822617 1.1103747 1.1338868 1.1841983 1.2103125 1.2507107 1.2768343 1.3643379 1.3974920 1.4485902 1.4638842 1.4950371 1.5594831 1.6197258 1.6424823 1.6833898 1.7326457 1.7368480 1.7662303 1.8153544 1.8604351 1.8951367 1.9190891 1.9559049 1.9762314 2.0032167 2.0224774 2.1074547 2.1244141 2.1395766 2.1633449 2.1969493 2.2134082 2.2381138 2.2705520 2.2946754 2.3394761 2.3533842 2.3793253 2.4078781 2.4334937 2.4608083 2.4906286 2.5093140 2.5316252 2.5738991 2.6195727 2.6261624 2.6970269 2.7154067 2.7767989 2.8121675 2.8522917 2.8606913 2.9039936 2.9354420 2.9753940 3.0247985 3.0567635 3.0698446 3.0961244 3.1094610 3.1465884 3.1564603 3.2017272 3.2203788 3.2385558 3.2768841 3.2956380 3.3162505 3.3400672 3.3829743 3.3991960 3.4306772 3.4652561 3.4763539 3.4842456 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1262 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1262 128 allocate hpanel 1.2 MB dimensions 1262 128 allocate spanelus 1.2 MB dimensions 1262 128 allocate slen 1.2 MB dimensions 1262 128 allocate x2 1.2 MB dimensions 1262 128 allocate legendre 16.0 MB dimensions 1262 13 128 allocate al,bl (row) 0.4 MB dimensions 1262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1262 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1262 4 allocate phsc 0.0 MB dimensions 1262 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6090.657 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 2392.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 1102.835 Mflops Seclr4(Backtransform (CPU)) : 0.110 571.904 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.25000 0.46429 0.16667 107 MATRIX SIZE 1262 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188768 -7.0188768 -7.0133472 -7.0114116 -6.3327516 -6.3082035 -6.3081567 -6.3081094 -6.3080609 -6.3022732 -6.3022569 -6.3016097 -6.3016024 -6.2993668 -6.2993537 -6.2992683 -6.2992526 -6.2906880 -6.2864549 -6.2864547 -3.6383860 -3.6383781 -3.6302977 -2.7576658 -0.7885647 -0.7858992 -0.7787903 -0.4658960 -0.4652184 -0.4627781 -0.4597472 -0.4558573 -0.4545416 -0.4539404 -0.4529658 -0.4527665 -0.4521108 -0.4519132 -0.4513360 -0.4508279 -0.4502299 -0.4495903 -0.4460202 -0.4429075 -0.4410738 -0.4387479 -0.4374331 -0.4358392 -0.4327791 -0.4323839 -0.4314807 -0.4299299 0.0325908 0.0726901 0.1641390 0.2430944 0.2563648 0.3773024 0.4209980 0.4339866 0.4846175 0.5002103 0.5172236 0.5434707 0.5449581 0.5831323 0.6011485 0.6392122 0.6567821 0.6581169 0.6621230 0.6707566 0.6794295 0.6843976 0.7204786 0.8728967 0.9016620 0.9137151 0.9616547 1.0077428 1.0681054 1.0918382 1.0999665 1.1143029 1.2109223 1.2240225 1.2677853 1.3065001 1.3312636 1.3943335 1.4457531 1.4853674 1.5506064 1.5756627 1.5832182 1.6359218 1.6797007 1.7045959 1.7356227 1.7630809 1.8168955 1.8298423 1.8719049 1.9499339 1.9626184 1.9843605 1.9854750 2.0301311 2.0529132 2.1056486 2.1482496 2.1629265 2.1844209 2.2133780 2.2347426 2.2672145 2.3087927 2.3169477 2.3416773 2.3947315 2.4136564 2.4535609 2.4636749 2.4905462 2.5147866 2.5543337 2.6205648 2.6366432 2.6790650 2.6906399 2.7361059 2.7403928 2.7929114 2.8687529 2.8833660 2.9048883 2.9523587 2.9598629 2.9906647 3.0112400 3.0737165 3.0965420 3.1011275 3.1487838 3.1712515 3.2097875 3.2223126 3.2438688 3.2610223 3.3333160 3.3480149 3.3609799 3.3831778 3.3981569 3.4325825 3.4484957 3.4962554 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1268 allocate HS 12.3 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1268 128 allocate hpanel 1.2 MB dimensions 1268 128 allocate spanelus 1.2 MB dimensions 1268 128 allocate slen 1.2 MB dimensions 1268 128 allocate x2 1.2 MB dimensions 1268 128 allocate legendre 16.1 MB dimensions 1268 13 128 allocate al,bl (row) 0.4 MB dimensions 1268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1268 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1268 4 allocate phsc 0.0 MB dimensions 1268 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5663.113 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 2427.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 1091.685 Mflops Seclr4(Backtransform (CPU)) : 0.100 639.110 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.25000 0.46429 0.27778 108 MATRIX SIZE 1268 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133473 -7.0114116 -6.3327516 -6.3082036 -6.3081566 -6.3081093 -6.3080610 -6.3022733 -6.3022570 -6.3016100 -6.3016025 -6.2993668 -6.2993537 -6.2992682 -6.2992528 -6.2906881 -6.2864549 -6.2864547 -3.6383860 -3.6383781 -3.6302978 -2.7576661 -0.7885262 -0.7859914 -0.7787661 -0.4658402 -0.4651739 -0.4627756 -0.4589781 -0.4558343 -0.4544001 -0.4539685 -0.4529224 -0.4527611 -0.4524023 -0.4519673 -0.4515612 -0.4508228 -0.4503837 -0.4497672 -0.4460886 -0.4439105 -0.4409011 -0.4381082 -0.4372056 -0.4356692 -0.4330689 -0.4325663 -0.4320897 -0.4294951 0.0398771 0.0769970 0.1444207 0.2225743 0.2853839 0.3867050 0.4228368 0.4345646 0.4836397 0.4958489 0.5210607 0.5396206 0.5458548 0.5873150 0.5991930 0.6352372 0.6537946 0.6573380 0.6630732 0.6705456 0.6813294 0.6818905 0.7354568 0.8454921 0.8623613 0.9293748 0.9607743 1.0125847 1.0595082 1.0712964 1.0838078 1.1478471 1.2295777 1.2372065 1.2754095 1.3377759 1.3528177 1.3768158 1.4707441 1.5226353 1.5557446 1.5681207 1.5983328 1.6046960 1.6750715 1.6949238 1.7294003 1.7523261 1.7783519 1.8285304 1.8800101 1.9055393 1.9476253 1.9567757 2.0065242 2.0350282 2.0371846 2.0911320 2.1409927 2.1454374 2.1983316 2.2139566 2.2320878 2.2730702 2.2770561 2.3098731 2.3587464 2.3723493 2.4201899 2.4429142 2.5034201 2.5352189 2.5641289 2.6003048 2.6101092 2.6174947 2.6742934 2.7128659 2.7458002 2.7940582 2.8185814 2.8349735 2.8838776 2.9132207 2.9384605 2.9624606 2.9983339 3.0229076 3.0621582 3.0912089 3.1145080 3.1482069 3.1756289 3.2069933 3.2247802 3.2422265 3.2757201 3.3025211 3.3329650 3.3565794 3.3772211 3.4128221 3.4440876 3.4638029 3.4748041 3.4983599 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6221.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 2360.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.400 1140.681 Mflops Seclr4(Backtransform (CPU)) : 0.120 531.749 Mflops TIME HAMILT (CPU) = 1.6, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.25000 0.46429 0.38889 109 MATRIX SIZE 1271 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188770 -7.0188768 -7.0133474 -7.0114116 -6.3327516 -6.3082037 -6.3081566 -6.3081093 -6.3080609 -6.3022734 -6.3022568 -6.3016101 -6.3016028 -6.2993669 -6.2993537 -6.2992682 -6.2992527 -6.2906881 -6.2864550 -6.2864547 -3.6383860 -3.6383781 -3.6302979 -2.7576664 -0.7884924 -0.7860724 -0.7787449 -0.4658032 -0.4651431 -0.4627574 -0.4582551 -0.4557510 -0.4542887 -0.4539958 -0.4530882 -0.4526700 -0.4524327 -0.4520482 -0.4516482 -0.4508752 -0.4504977 -0.4498439 -0.4462806 -0.4451293 -0.4407137 -0.4374910 -0.4366012 -0.4354511 -0.4337429 -0.4327972 -0.4325045 -0.4291504 0.0471483 0.0818259 0.1304851 0.2050472 0.3120828 0.3868235 0.4142367 0.4449379 0.4831366 0.4970066 0.5245320 0.5337481 0.5429590 0.5898848 0.6066129 0.6304671 0.6489828 0.6570238 0.6637676 0.6702459 0.6802516 0.6878343 0.7374541 0.8151330 0.8556011 0.9320403 0.9759498 0.9840663 1.0556831 1.0755736 1.0799018 1.1499300 1.2321771 1.2519226 1.2854311 1.3500072 1.3813908 1.4139687 1.4873621 1.5231561 1.5439718 1.5671772 1.5859164 1.6348203 1.6472456 1.6880161 1.7181832 1.7452544 1.7771985 1.8085483 1.8454118 1.9018523 1.9253479 1.9614028 2.0105979 2.0330124 2.0550945 2.0616723 2.0936376 2.1435180 2.1640992 2.2034262 2.2574634 2.2778647 2.3221325 2.3464098 2.3538254 2.3767635 2.4268993 2.4571664 2.4935394 2.5182599 2.5339922 2.5738831 2.6234740 2.6757423 2.6792235 2.7611876 2.7754011 2.8018022 2.8209824 2.8453989 2.8816112 2.9129172 2.9514305 2.9832237 3.0276552 3.0500387 3.0563039 3.0805550 3.1202128 3.1491997 3.1749514 3.1950567 3.2048269 3.2435238 3.2642272 3.2770307 3.3148958 3.3392750 3.3718701 3.3964952 3.4143223 3.4447784 3.4796616 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1267 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1267 128 allocate hpanel 1.2 MB dimensions 1267 128 allocate spanelus 1.2 MB dimensions 1267 128 allocate slen 1.2 MB dimensions 1267 128 allocate x2 1.2 MB dimensions 1267 128 allocate legendre 16.1 MB dimensions 1267 13 128 allocate al,bl (row) 0.4 MB dimensions 1267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1267 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1267 4 allocate phsc 0.0 MB dimensions 1267 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5649.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 2392.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 1291.366 Mflops Seclr4(Backtransform (CPU)) : 0.080 802.644 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.25000 0.46429 0.50000 110 MATRIX SIZE 1267 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188771 -7.0188769 -7.0133473 -7.0114116 -6.3327516 -6.3082038 -6.3081566 -6.3081093 -6.3080607 -6.3022733 -6.3022568 -6.3016102 -6.3016028 -6.2993670 -6.2993537 -6.2992682 -6.2992526 -6.2906880 -6.2864551 -6.2864545 -3.6383860 -3.6383781 -3.6302978 -2.7576665 -0.7884789 -0.7861043 -0.7787366 -0.4657903 -0.4651318 -0.4627479 -0.4579643 -0.4556974 -0.4541787 -0.4540821 -0.4531468 -0.4527063 -0.4522920 -0.4521851 -0.4515757 -0.4508856 -0.4505514 -0.4498634 -0.4463882 -0.4457016 -0.4406452 -0.4372546 -0.4361394 -0.4353074 -0.4341718 -0.4331425 -0.4324896 -0.4290201 0.0503362 0.0841600 0.1252113 0.1981671 0.3248504 0.3816776 0.4132229 0.4480045 0.4833919 0.4987828 0.5263196 0.5306222 0.5402995 0.5906561 0.6132406 0.6280838 0.6457823 0.6569124 0.6640385 0.6701258 0.6799954 0.6923696 0.7346018 0.7969629 0.8679785 0.9325099 0.9623935 0.9800505 1.0596946 1.0808123 1.0848969 1.1365490 1.2352989 1.2517818 1.2953901 1.3563048 1.4055642 1.4296774 1.4833449 1.5140188 1.5221043 1.5883564 1.6070860 1.6277808 1.6500438 1.6829015 1.7072580 1.7214433 1.7657784 1.7852379 1.8891669 1.9088474 1.9362199 1.9449506 1.9857603 2.0190368 2.0360533 2.0495647 2.1003629 2.1542230 2.1685331 2.1890744 2.2625238 2.2978734 2.3050340 2.3533580 2.3591886 2.4380383 2.4434179 2.4443217 2.4654540 2.5076663 2.5167932 2.5553591 2.6267376 2.6532797 2.7013510 2.7625184 2.7963231 2.8341207 2.8413461 2.8569349 2.8980627 2.9259228 2.9465343 2.9728845 3.0110378 3.0331631 3.0897735 3.0973334 3.1291423 3.1386417 3.1563688 3.1679951 3.1993082 3.2424202 3.2677484 3.2973485 3.3201404 3.3284622 3.3695441 3.3785885 3.4190660 3.4364805 3.4536635 3.4640876 3.4789821 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1272 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1272 128 allocate hpanel 1.2 MB dimensions 1272 128 allocate spanelus 1.2 MB dimensions 1272 128 allocate slen 1.2 MB dimensions 1272 128 allocate x2 1.2 MB dimensions 1272 128 allocate legendre 16.1 MB dimensions 1272 13 128 allocate al,bl (row) 0.4 MB dimensions 1272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1272 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.2 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1272 4 allocate phsc 0.0 MB dimensions 1272 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5716.877 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2338.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 1559.148 Mflops Seclr4(Backtransform (CPU)) : 0.130 491.618 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 2.9 K= 0.32143 0.32143 0.05556 111 MATRIX SIZE 1272 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188771 -7.0188768 -7.0133474 -7.0114118 -6.3327505 -6.3082046 -6.3081580 -6.3081087 -6.3080603 -6.3022671 -6.3022615 -6.3016090 -6.3016042 -6.2993668 -6.2993514 -6.2992720 -6.2992522 -6.2906880 -6.2864553 -6.2864548 -3.6383817 -3.6383817 -3.6302979 -2.7576796 -0.7859646 -0.7841739 -0.7819886 -0.4669906 -0.4644567 -0.4631049 -0.4599489 -0.4567016 -0.4559317 -0.4558120 -0.4533830 -0.4529396 -0.4522688 -0.4515495 -0.4508358 -0.4497197 -0.4491212 -0.4473560 -0.4464513 -0.4421649 -0.4411412 -0.4396432 -0.4368300 -0.4363574 -0.4330567 -0.4323153 -0.4306912 -0.4303111 -0.0131545 0.1522812 0.1716287 0.1944932 0.2813265 0.3363124 0.4248249 0.4660810 0.4839856 0.4889719 0.5191250 0.5397579 0.5420822 0.5622129 0.6152661 0.6481655 0.6533579 0.6605999 0.6627810 0.6685772 0.6725066 0.6955605 0.7114218 0.8819572 0.9174784 0.9571235 0.9702414 0.9974674 1.0687505 1.0920361 1.1172419 1.1329776 1.1694297 1.2326344 1.2488611 1.2679925 1.3205403 1.3341121 1.4426252 1.5103630 1.5244723 1.5348027 1.5404433 1.6431548 1.6551499 1.7523858 1.7792263 1.8049498 1.8057996 1.8296528 1.9045056 1.9147762 1.9685172 2.0100555 2.0200204 2.0664884 2.0980009 2.1162174 2.1462487 2.1623562 2.1681807 2.1944165 2.2277528 2.2674329 2.2868072 2.3133340 2.3480728 2.3520833 2.3879322 2.4356995 2.4703996 2.4907439 2.5306442 2.6026584 2.6466857 2.6668770 2.7048155 2.7226855 2.7689625 2.7778520 2.7826166 2.8338849 2.8465156 2.8795082 2.9355536 2.9411938 2.9496164 2.9845017 3.0385188 3.0839691 3.1142342 3.1509326 3.1839512 3.2082204 3.2173291 3.2701828 3.2916379 3.3225348 3.3653747 3.4036489 3.4217171 3.4373455 3.4439533 3.4723148 3.4858580 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1260 allocate HS 12.1 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1260 128 allocate hpanel 1.2 MB dimensions 1260 128 allocate spanelus 1.2 MB dimensions 1260 128 allocate slen 1.2 MB dimensions 1260 128 allocate x2 1.2 MB dimensions 1260 128 allocate legendre 16.0 MB dimensions 1260 13 128 allocate al,bl (row) 0.4 MB dimensions 1260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1260 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1260 4 allocate phsc 0.0 MB dimensions 1260 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5556.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2326.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.670 1597.107 Mflops Seclr4(Backtransform (CPU)) : 0.100 631.071 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.2, HORB = 0.0, DIAG = 2.8 K= 0.32143 0.32143 0.16667 112 MATRIX SIZE 1260 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188767 -7.0133474 -7.0114116 -6.3327505 -6.3082045 -6.3081576 -6.3081084 -6.3080602 -6.3022670 -6.3022612 -6.3016088 -6.3016039 -6.2993666 -6.2993511 -6.2992717 -6.2992522 -6.2906879 -6.2864549 -6.2864548 -3.6383817 -3.6383816 -3.6302979 -2.7576797 -0.7860282 -0.7841509 -0.7819700 -0.4669131 -0.4644188 -0.4631317 -0.4595227 -0.4566646 -0.4560222 -0.4559555 -0.4534028 -0.4530482 -0.4523292 -0.4513964 -0.4506754 -0.4498995 -0.4489992 -0.4480692 -0.4458870 -0.4428732 -0.4409817 -0.4394414 -0.4368085 -0.4362198 -0.4329876 -0.4325584 -0.4311510 -0.4298729 -0.0082811 0.1459536 0.1502226 0.2144109 0.2845411 0.3538520 0.4160251 0.4411203 0.4840591 0.4923317 0.5383089 0.5384903 0.5407744 0.5699351 0.6087821 0.6473193 0.6518567 0.6591447 0.6653302 0.6690454 0.6722098 0.6906307 0.7249896 0.8672204 0.9062268 0.9349560 0.9574754 1.0069246 1.0753711 1.0758337 1.1465546 1.1475881 1.1788829 1.2067466 1.2365624 1.2875436 1.3421677 1.3698557 1.4478656 1.4916409 1.5151409 1.5488798 1.5576678 1.6281054 1.6631330 1.7265716 1.7494697 1.8141813 1.8330327 1.8746003 1.9152807 1.9233618 1.9249972 1.9462645 1.9927195 2.0223863 2.0562064 2.1049974 2.1626721 2.1632348 2.1856865 2.2279491 2.2344891 2.2588022 2.2700443 2.3225453 2.3484081 2.3555719 2.4420732 2.4451371 2.4755162 2.5268113 2.5638577 2.6005782 2.6360394 2.6515689 2.6747533 2.7184441 2.7361960 2.7883363 2.8095862 2.8478441 2.8694604 2.8809615 2.9203461 2.9634638 3.0019904 3.0182514 3.0289451 3.0435704 3.1092128 3.1458199 3.1631488 3.2042171 3.2396088 3.2654487 3.2705620 3.3478906 3.3655323 3.3961609 3.4066923 3.4342803 3.4551349 3.4637380 3.4849893 3.4960635 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1267 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1267 128 allocate hpanel 1.2 MB dimensions 1267 128 allocate spanelus 1.2 MB dimensions 1267 128 allocate slen 1.2 MB dimensions 1267 128 allocate x2 1.2 MB dimensions 1267 128 allocate legendre 16.1 MB dimensions 1267 13 128 allocate al,bl (row) 0.4 MB dimensions 1267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1267 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) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1267 4 allocate phsc 0.0 MB dimensions 1267 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.2 Wall Time for VxV (hns) : 0.1 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.180 3766.484 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.920 696.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 4.780 567.336 Mflops Seclr4(Backtransform (CPU)) : 0.120 528.408 Mflops TIME HAMILT (CPU) = 0.9, HNS = 2.6, HORB = 0.0, DIAG = 8.0 K= 0.32143 0.32143 0.27778 113 MATRIX SIZE 1267 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133474 -7.0114117 -6.3327505 -6.3082047 -6.3081577 -6.3081084 -6.3080602 -6.3022671 -6.3022615 -6.3016089 -6.3016046 -6.2993667 -6.2993512 -6.2992716 -6.2992523 -6.2906881 -6.2864550 -6.2864548 -3.6383817 -3.6383817 -3.6302980 -2.7576801 -0.7861250 -0.7841168 -0.7819414 -0.4668163 -0.4643745 -0.4631627 -0.4588558 -0.4566413 -0.4561791 -0.4560402 -0.4538015 -0.4527971 -0.4524145 -0.4510975 -0.4505307 -0.4500860 -0.4489210 -0.4485415 -0.4458319 -0.4440485 -0.4407512 -0.4391182 -0.4364584 -0.4359627 -0.4330792 -0.4328235 -0.4318684 -0.4293782 0.0004454 0.1206234 0.1472393 0.2345220 0.2892955 0.3659995 0.4002400 0.4396970 0.4841790 0.4900351 0.5349187 0.5372197 0.5562875 0.5806475 0.6005730 0.6456444 0.6472523 0.6581663 0.6682953 0.6699436 0.6723657 0.6859676 0.7387217 0.8342212 0.8815812 0.9531516 0.9642851 1.0081748 1.0385431 1.0523385 1.1554501 1.1557502 1.1990029 1.2104387 1.2537094 1.3394713 1.3488684 1.4067489 1.4456871 1.4751964 1.4900459 1.5643966 1.5759137 1.6249973 1.6942959 1.7175435 1.7334349 1.8096636 1.8236662 1.8694986 1.8843174 1.8927965 1.9099806 1.9601792 1.9669352 1.9949921 2.0071252 2.0685467 2.1344810 2.1951160 2.1954746 2.2257084 2.2377807 2.2677278 2.2773271 2.3421836 2.3679509 2.3972416 2.4611462 2.4829821 2.4957495 2.5011510 2.5568216 2.6037905 2.6092136 2.6511583 2.6863128 2.7331080 2.7552312 2.7845998 2.7972901 2.8608282 2.8724112 2.9002424 2.9480435 2.9830164 3.0299026 3.0340850 3.0573665 3.0778856 3.0895929 3.1406705 3.1715060 3.1939962 3.2123570 3.2712870 3.2973288 3.3038905 3.3386784 3.3509921 3.3687455 3.3795280 3.4426818 3.4750183 3.4810384 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1272 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1272 128 allocate hpanel 1.2 MB dimensions 1272 128 allocate spanelus 1.2 MB dimensions 1272 128 allocate slen 1.2 MB dimensions 1272 128 allocate x2 1.2 MB dimensions 1272 128 allocate legendre 16.1 MB dimensions 1272 13 128 allocate al,bl (row) 0.4 MB dimensions 1272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1272 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1272 4 allocate phsc 0.0 MB dimensions 1272 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.350 1960.072 Mflops Seclr4(Transform to eig.problem (CPU)) : 2.730 753.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.520 1088.929 Mflops Seclr4(Backtransform (CPU)) : 0.100 643.149 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.4, HORB = 0.0, DIAG = 5.7 K= 0.32143 0.32143 0.38889 114 MATRIX SIZE 1272 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192340 -7.0188769 -7.0188769 -7.0133473 -7.0114117 -6.3327505 -6.3082049 -6.3081575 -6.3081084 -6.3080604 -6.3022673 -6.3022613 -6.3016091 -6.3016048 -6.2993668 -6.2993511 -6.2992717 -6.2992525 -6.2906881 -6.2864550 -6.2864546 -3.6383817 -3.6383817 -3.6302981 -2.7576803 -0.7862092 -0.7840875 -0.7819162 -0.4667507 -0.4643454 -0.4631668 -0.4583023 -0.4565642 -0.4563166 -0.4560445 -0.4540014 -0.4526429 -0.4524811 -0.4507448 -0.4504394 -0.4502104 -0.4489405 -0.4487184 -0.4461606 -0.4452062 -0.4405822 -0.4388227 -0.4356957 -0.4356246 -0.4335761 -0.4327734 -0.4327637 -0.4290015 0.0102542 0.1003038 0.1447641 0.2559736 0.2933275 0.3395889 0.4220826 0.4430312 0.4842927 0.4858619 0.5325507 0.5348591 0.5644616 0.5904252 0.5958189 0.6388923 0.6435622 0.6576289 0.6710263 0.6711609 0.6727367 0.6831849 0.7306943 0.8410222 0.8581265 0.9552794 0.9929539 1.0013876 1.0086490 1.0344938 1.1195769 1.1503748 1.2216491 1.2615548 1.2852729 1.3287733 1.3838470 1.4111287 1.4525360 1.4772091 1.5092683 1.5287238 1.6098117 1.6156231 1.6984997 1.7151048 1.7575460 1.8060109 1.8165573 1.8213197 1.8456625 1.8975020 1.9030558 1.9033791 1.9424825 1.9998172 2.0293152 2.0372656 2.0889741 2.1917680 2.1979071 2.2371018 2.2696325 2.2805823 2.3316078 2.3503158 2.4030310 2.4195493 2.4444629 2.4682617 2.4691941 2.5033140 2.5244747 2.5822809 2.6153925 2.6896995 2.7159367 2.7302708 2.7602573 2.8031055 2.8034873 2.8390915 2.8889833 2.9656263 2.9768874 3.0127455 3.0141970 3.0547555 3.0705286 3.0858885 3.1164297 3.1242768 3.1772762 3.2028225 3.2346272 3.2563235 3.2735840 3.2855409 3.3038254 3.3289544 3.3337527 3.3574904 3.4043699 3.4261400 3.4924842 3.4970530 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1273 allocate HS 12.4 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1273 128 allocate hpanel 1.2 MB dimensions 1273 128 allocate spanelus 1.2 MB dimensions 1273 128 allocate slen 1.2 MB dimensions 1273 128 allocate x2 1.2 MB dimensions 1273 128 allocate legendre 16.2 MB dimensions 1273 13 128 allocate al,bl (row) 0.4 MB dimensions 1273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1273 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1273 4 allocate phsc 0.0 MB dimensions 1273 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 4.8 Wall Time for VxV (hns) : 0.1 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5730.371 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.470 594.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.720 282.981 Mflops Seclr4(Backtransform (CPU)) : 0.100 648.212 Mflops TIME HAMILT (CPU) = 1.5, HNS = 5.3, HORB = 0.0, DIAG = 13.4 K= 0.32143 0.32143 0.50000 115 MATRIX SIZE 1273 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188770 -7.0188769 -7.0133473 -7.0114118 -6.3327505 -6.3082048 -6.3081576 -6.3081083 -6.3080606 -6.3022670 -6.3022615 -6.3016090 -6.3016045 -6.2993668 -6.2993512 -6.2992716 -6.2992526 -6.2906881 -6.2864549 -6.2864547 -3.6383817 -3.6383817 -3.6302981 -2.7576805 -0.7862423 -0.7840762 -0.7819063 -0.4667285 -0.4643325 -0.4631680 -0.4581237 -0.4564840 -0.4563735 -0.4560423 -0.4540180 -0.4525979 -0.4525048 -0.4505739 -0.4504085 -0.4502575 -0.4489353 -0.4487733 -0.4463732 -0.4457103 -0.4405239 -0.4386990 -0.4354208 -0.4351214 -0.4338530 -0.4333542 -0.4327480 -0.4288607 0.0151370 0.0918473 0.1438206 0.2693676 0.2948857 0.3222329 0.4364078 0.4431914 0.4832602 0.4843399 0.5317288 0.5333614 0.5674401 0.5945940 0.5946940 0.6332572 0.6424827 0.6574615 0.6718075 0.6722187 0.6729174 0.6822928 0.7223730 0.8487794 0.8574860 0.9569812 0.9678293 1.0084559 1.0205881 1.0277251 1.1036367 1.1477458 1.2288591 1.2870611 1.3123914 1.3182412 1.3493295 1.4456581 1.4659511 1.4889299 1.4961012 1.5333097 1.5920522 1.6276500 1.6933777 1.7019168 1.7700042 1.8104829 1.8120336 1.8132804 1.8526045 1.8689281 1.9148698 1.9160456 1.9175180 1.9631601 2.0157552 2.0200430 2.1224098 2.1744309 2.2038544 2.2429079 2.2904730 2.3073471 2.3607674 2.3711934 2.3832216 2.3926333 2.4021026 2.4674689 2.4838151 2.5056742 2.5208311 2.5913147 2.6382326 2.6730010 2.6974630 2.7142826 2.7680244 2.7898413 2.8124336 2.9245735 2.9506531 2.9616491 2.9722567 3.0027002 3.0149008 3.0165572 3.0650560 3.0933891 3.1193785 3.1225802 3.1588166 3.2319643 3.2398098 3.2727138 3.2815999 3.2842510 3.2851016 3.3303248 3.3625768 3.3789755 3.3845518 3.3954958 3.4054077 3.4526742 3.4677427 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1262 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1262 128 allocate hpanel 1.2 MB dimensions 1262 128 allocate spanelus 1.2 MB dimensions 1262 128 allocate slen 1.2 MB dimensions 1262 128 allocate x2 1.2 MB dimensions 1262 128 allocate legendre 16.0 MB dimensions 1262 13 128 allocate al,bl (row) 0.4 MB dimensions 1262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1262 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1262 4 allocate phsc 0.0 MB dimensions 1262 Time for los (hamilt) : 0.2 Time for alm (hns) : 0.0 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6090.657 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.630 553.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 5.740 466.880 Mflops Seclr4(Backtransform (CPU)) : 0.130 480.856 Mflops TIME HAMILT (CPU) = 1.2, HNS = 2.6, HORB = 0.0, DIAG = 9.6 K= 0.32143 0.39286 0.05556 116 MATRIX SIZE 1262 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188770 -7.0188768 -7.0133472 -7.0114117 -6.3327539 -6.3082098 -6.3081634 -6.3081029 -6.3080546 -6.3022706 -6.3022636 -6.3016072 -6.3016033 -6.2993665 -6.2993621 -6.2992603 -6.2992513 -6.2906879 -6.2864550 -6.2864547 -3.6383844 -3.6383816 -3.6302970 -2.7576383 -0.7860820 -0.7855313 -0.7822906 -0.4665722 -0.4649085 -0.4635247 -0.4608443 -0.4560700 -0.4555170 -0.4545484 -0.4527684 -0.4526288 -0.4524104 -0.4516533 -0.4507049 -0.4506078 -0.4501762 -0.4481178 -0.4458904 -0.4421002 -0.4409239 -0.4392141 -0.4374123 -0.4363755 -0.4335087 -0.4320589 -0.4307965 -0.4301726 0.0173173 0.1264264 0.1798073 0.2043613 0.2684331 0.3308293 0.4189013 0.4564644 0.4866286 0.4969260 0.5036804 0.5381811 0.5412181 0.5639423 0.6011229 0.6462088 0.6524893 0.6600482 0.6614675 0.6658363 0.6719483 0.6800623 0.6984598 0.9035196 0.9262616 0.9604865 0.9657152 1.0082572 1.0419374 1.1225662 1.1261906 1.1551889 1.2094802 1.2388637 1.2548268 1.2761238 1.3376073 1.3757390 1.4321665 1.4990675 1.5204407 1.5368110 1.5802365 1.6614027 1.6867185 1.7049268 1.7345355 1.7519979 1.8025084 1.8687567 1.8748970 1.9135280 1.9668911 1.9932355 2.0210303 2.0449271 2.0537068 2.0824638 2.1250706 2.1529042 2.1699472 2.2152650 2.2452217 2.2664871 2.3078715 2.3343864 2.3439741 2.3809681 2.4031531 2.4263532 2.4497225 2.4893928 2.5016269 2.5599417 2.6006123 2.6462505 2.6601336 2.6769650 2.7304467 2.7410566 2.7861173 2.8128535 2.8331872 2.8613513 2.9282031 2.9554397 2.9871711 3.0187414 3.0657975 3.1029633 3.1474285 3.1942320 3.1970902 3.2300039 3.2717747 3.2823837 3.3191254 3.3513936 3.3597453 3.3848848 3.3968112 3.4197015 3.4849608 3.4954275 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1257 allocate HS 12.1 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1257 128 allocate hpanel 1.2 MB dimensions 1257 128 allocate spanelus 1.2 MB dimensions 1257 128 allocate slen 1.2 MB dimensions 1257 128 allocate x2 1.2 MB dimensions 1257 128 allocate legendre 16.0 MB dimensions 1257 13 128 allocate al,bl (row) 0.4 MB dimensions 1257 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1257 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) 123 allocate YL 1.2 MB dimensions 15 1257 4 allocate phsc 0.0 MB dimensions 1257 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.0 Wall Time for VxV (hns) : 0.1 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5517.004 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.880 511.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 8.480 312.283 Mflops Seclr4(Backtransform (CPU)) : 0.100 620.169 Mflops TIME HAMILT (CPU) = 0.8, HNS = 2.4, HORB = 0.0, DIAG = 12.6 K= 0.32143 0.39286 0.16667 117 MATRIX SIZE 1257 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188769 -7.0188768 -7.0133472 -7.0114116 -6.3327539 -6.3082099 -6.3081633 -6.3081028 -6.3080544 -6.3022704 -6.3022635 -6.3016071 -6.3016033 -6.2993666 -6.2993620 -6.2992602 -6.2992511 -6.2906878 -6.2864549 -6.2864547 -3.6383844 -3.6383816 -3.6302971 -2.7576385 -0.7860592 -0.7855861 -0.7822705 -0.4665211 -0.4648936 -0.4634614 -0.4602944 -0.4560144 -0.4554684 -0.4547283 -0.4525805 -0.4525355 -0.4524292 -0.4521215 -0.4509074 -0.4505895 -0.4499493 -0.4487725 -0.4456306 -0.4428778 -0.4408312 -0.4388351 -0.4372246 -0.4362663 -0.4333977 -0.4323493 -0.4312169 -0.4298252 0.0215080 0.1263919 0.1590355 0.2194183 0.2703197 0.3437011 0.4200954 0.4262313 0.4881015 0.4955267 0.5243300 0.5394632 0.5415885 0.5680166 0.5953563 0.6448695 0.6512042 0.6598513 0.6626806 0.6669305 0.6714055 0.6799187 0.7069274 0.8733352 0.9199212 0.9399245 0.9573624 1.0291647 1.0629284 1.1080576 1.1228219 1.1647726 1.2047802 1.2352521 1.2660464 1.2870172 1.3501499 1.4107995 1.4560244 1.4786763 1.5371191 1.5503645 1.5687077 1.6360686 1.6788040 1.6884043 1.7373968 1.7528728 1.8444710 1.8594671 1.8719364 1.9303099 1.9368865 1.9593706 1.9856954 2.0163754 2.0337892 2.0725151 2.1191305 2.1499312 2.1972859 2.2105823 2.2229462 2.2555091 2.2981553 2.3052947 2.3599229 2.3915285 2.4316805 2.4606063 2.4728312 2.5014408 2.5474410 2.5818742 2.5878666 2.6411462 2.6519974 2.7009654 2.7282813 2.7582653 2.8136953 2.8385995 2.8549154 2.8975236 2.9173419 2.9514271 2.9709313 3.0342259 3.0499763 3.0824756 3.0970138 3.1377847 3.1929001 3.2302564 3.2416392 3.2970521 3.3230843 3.3472775 3.3571332 3.3896712 3.4207216 3.4528995 3.4778884 3.4961538 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1264 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1264 128 allocate hpanel 1.2 MB dimensions 1264 128 allocate spanelus 1.2 MB dimensions 1264 128 allocate slen 1.2 MB dimensions 1264 128 allocate x2 1.2 MB dimensions 1264 128 allocate legendre 16.0 MB dimensions 1264 13 128 allocate al,bl (row) 0.4 MB dimensions 1264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1264 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) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1264 4 allocate phsc 0.0 MB dimensions 1264 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 2.8 Wall Time for VxV (hns) : 0.1 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.370 1819.358 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.520 573.718 Mflops Seclr4(Compute eigenvalues (CPU)) : 9.480 284.035 Mflops Seclr4(Backtransform (CPU)) : 0.110 570.087 Mflops TIME HAMILT (CPU) = 0.9, HNS = 3.2, HORB = 0.0, DIAG = 13.5 K= 0.32143 0.39286 0.27778 118 MATRIX SIZE 1264 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133472 -7.0114116 -6.3327539 -6.3082101 -6.3081632 -6.3081027 -6.3080545 -6.3022705 -6.3022637 -6.3016074 -6.3016036 -6.2993667 -6.2993621 -6.2992601 -6.2992511 -6.2906880 -6.2864548 -6.2864547 -3.6383844 -3.6383816 -3.6302972 -2.7576389 -0.7860235 -0.7856707 -0.7822398 -0.4664666 -0.4648811 -0.4633520 -0.4593715 -0.4559281 -0.4554140 -0.4549115 -0.4528166 -0.4524477 -0.4523151 -0.4522038 -0.4511854 -0.4506246 -0.4497877 -0.4493859 -0.4457274 -0.4442671 -0.4406528 -0.4382051 -0.4366380 -0.4360561 -0.4332563 -0.4328911 -0.4319274 -0.4293972 0.0288615 0.1259955 0.1383971 0.2316319 0.2773161 0.3526284 0.4011776 0.4265782 0.4877880 0.4938223 0.5339838 0.5390987 0.5472607 0.5749753 0.5900020 0.6417179 0.6480424 0.6596876 0.6639950 0.6683054 0.6716186 0.6791377 0.7209902 0.8320488 0.8870816 0.9486969 0.9824274 1.0217738 1.0380445 1.0963672 1.1514036 1.1656570 1.2001690 1.2348361 1.2814945 1.3347325 1.3856774 1.4076818 1.4699557 1.4804632 1.5284448 1.5626589 1.5840680 1.6193475 1.6740868 1.7144602 1.7214764 1.7684747 1.8310902 1.8505353 1.8597627 1.8785733 1.9115958 1.9302148 1.9445729 2.0172613 2.0359942 2.0439377 2.1183516 2.1343828 2.1745573 2.1983796 2.2328920 2.2619562 2.2716578 2.3410859 2.3920100 2.4077546 2.4278562 2.4740831 2.4949007 2.5107420 2.5547090 2.5816834 2.6334919 2.6566384 2.6818417 2.7079517 2.7476165 2.7876554 2.8379228 2.8552215 2.8759621 2.9270880 2.9417028 2.9547753 2.9816802 3.0041285 3.0455612 3.0695448 3.1147309 3.1335728 3.1452998 3.1811332 3.2016189 3.2926499 3.3113960 3.3269744 3.3564933 3.3668503 3.3930158 3.4330005 3.4407200 3.4697966 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1266 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1266 128 allocate hpanel 1.2 MB dimensions 1266 128 allocate spanelus 1.2 MB dimensions 1266 128 allocate slen 1.2 MB dimensions 1266 128 allocate x2 1.2 MB dimensions 1266 128 allocate legendre 16.1 MB dimensions 1266 13 128 allocate al,bl (row) 0.4 MB dimensions 1266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1266 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1266 4 allocate phsc 0.0 MB dimensions 1266 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.6 Wall Time for VxV (hns) : 0.1 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.230 2940.709 Mflops Seclr4(Transform to eig.problem (CPU)) : 3.690 549.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.730 725.322 Mflops Seclr4(Backtransform (CPU)) : 0.170 374.762 Mflops TIME HAMILT (CPU) = 1.6, HNS = 3.0, HORB = 0.0, DIAG = 7.8 K= 0.32143 0.39286 0.38889 119 MATRIX SIZE 1266 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133472 -7.0114116 -6.3327539 -6.3082101 -6.3081632 -6.3081026 -6.3080546 -6.3022707 -6.3022637 -6.3016074 -6.3016037 -6.2993665 -6.2993620 -6.2992600 -6.2992513 -6.2906880 -6.2864548 -6.2864547 -3.6383844 -3.6383816 -3.6302972 -2.7576391 -0.7859906 -0.7857465 -0.7822130 -0.4664314 -0.4648763 -0.4632414 -0.4584779 -0.4558216 -0.4553844 -0.4550087 -0.4530898 -0.4524720 -0.4521221 -0.4520710 -0.4513695 -0.4507095 -0.4498121 -0.4496118 -0.4460958 -0.4456832 -0.4405300 -0.4376223 -0.4357291 -0.4356499 -0.4335702 -0.4331540 -0.4328413 -0.4290632 0.0368225 0.1211305 0.1264852 0.2412850 0.2881753 0.3376752 0.4030676 0.4306384 0.4869753 0.4939186 0.5361250 0.5390122 0.5503271 0.5812707 0.5907620 0.6359813 0.6441660 0.6595412 0.6649879 0.6690709 0.6728589 0.6786616 0.7247755 0.8200486 0.8641097 0.9510044 0.9707225 1.0200852 1.0412267 1.0904577 1.1384162 1.1686171 1.2080870 1.2632431 1.3013986 1.3614542 1.3919647 1.4016333 1.4909491 1.5033802 1.5218992 1.5327861 1.6202975 1.6315457 1.6796956 1.7081184 1.7524331 1.7699037 1.7945475 1.8156556 1.8335830 1.8670058 1.8761218 1.9081115 1.9520183 1.9770184 2.0046671 2.0173472 2.0891087 2.1613717 2.1878045 2.2157584 2.2534193 2.2644220 2.3126023 2.3349955 2.3743831 2.3899423 2.4412355 2.4662966 2.5041698 2.5308910 2.5553037 2.5703130 2.6540614 2.6782974 2.7029357 2.7619096 2.7934417 2.8111144 2.8187370 2.8498885 2.8806917 2.9484738 2.9629521 2.9887850 3.0030486 3.0349576 3.0521361 3.0655614 3.0902453 3.1266676 3.1481186 3.1741577 3.2159768 3.2464452 3.2625195 3.2895912 3.3242632 3.3378094 3.3469598 3.3960270 3.4076533 3.4442715 3.4669756 3.4723282 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1265 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1265 128 allocate hpanel 1.2 MB dimensions 1265 128 allocate spanelus 1.2 MB dimensions 1265 128 allocate slen 1.2 MB dimensions 1265 128 allocate x2 1.2 MB dimensions 1265 128 allocate legendre 16.1 MB dimensions 1265 13 128 allocate al,bl (row) 0.4 MB dimensions 1265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1265 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1265 4 allocate phsc 0.0 MB dimensions 1265 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5623.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.910 2224.489 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 1034.117 Mflops Seclr4(Backtransform (CPU)) : 0.120 530.075 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.4, HORB = 0.0, DIAG = 3.8 K= 0.32143 0.39286 0.50000 120 MATRIX SIZE 1265 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188770 -7.0188769 -7.0133471 -7.0114116 -6.3327539 -6.3082100 -6.3081632 -6.3081025 -6.3080546 -6.3022707 -6.3022638 -6.3016074 -6.3016036 -6.2993665 -6.2993621 -6.2992599 -6.2992514 -6.2906880 -6.2864547 -6.2864546 -3.6383844 -3.6383816 -3.6302972 -2.7576393 -0.7859765 -0.7857773 -0.7822024 -0.4664220 -0.4648743 -0.4631926 -0.4581167 -0.4557495 -0.4553826 -0.4550364 -0.4531365 -0.4525024 -0.4520862 -0.4519602 -0.4514373 -0.4507477 -0.4498815 -0.4496017 -0.4463331 -0.4462889 -0.4404901 -0.4373943 -0.4354536 -0.4349078 -0.4340221 -0.4335140 -0.4330963 -0.4289371 0.0406166 0.1148771 0.1258931 0.2455054 0.2966921 0.3239048 0.4076232 0.4319260 0.4867127 0.4946750 0.5358847 0.5402805 0.5500718 0.5832383 0.5936794 0.6317469 0.6424427 0.6594810 0.6653674 0.6692416 0.6737225 0.6785592 0.7213088 0.8229230 0.8610983 0.9435041 0.9530200 1.0379356 1.0398661 1.0999644 1.1161165 1.1661716 1.2224420 1.2823214 1.3014645 1.3495354 1.3859913 1.4320525 1.4865760 1.5044855 1.5167716 1.5592588 1.6029251 1.6592932 1.6807572 1.7081478 1.7236166 1.7760224 1.7921001 1.7966588 1.8558818 1.8728684 1.8812228 1.8902067 1.9241022 1.9584281 1.9793339 1.9917661 2.0888449 2.1859351 2.2024902 2.2522331 2.2641989 2.2715966 2.2760720 2.3632820 2.3705745 2.3751487 2.3989234 2.4732654 2.5003658 2.5370369 2.5867043 2.5931926 2.6358687 2.6662643 2.7117906 2.7662991 2.7721900 2.8430759 2.8450247 2.8885486 2.9126897 2.9279797 2.9353460 3.0169968 3.0230216 3.0344534 3.0430005 3.0608824 3.0924621 3.1169914 3.1725137 3.1795847 3.1943101 3.2518668 3.2694405 3.2895321 3.3050678 3.3107492 3.3318804 3.3537901 3.3790764 3.4031916 3.4474543 3.4567585 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1252 allocate HS 12.0 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1252 128 allocate hpanel 1.2 MB dimensions 1252 128 allocate spanelus 1.2 MB dimensions 1252 128 allocate slen 1.2 MB dimensions 1252 128 allocate x2 1.2 MB dimensions 1252 128 allocate legendre 15.9 MB dimensions 1252 13 128 allocate al,bl (row) 0.4 MB dimensions 1252 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1252 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) 123 allocate YL 1.2 MB dimensions 15 1252 4 allocate phsc 0.0 MB dimensions 1252 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5451.431 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 2364.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 1094.848 Mflops Seclr4(Backtransform (CPU)) : 0.100 615.245 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.4 K= 0.32143 0.46429 0.05556 121 MATRIX SIZE 1252 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188769 -7.0188768 -7.0133473 -7.0114116 -6.3327558 -6.3082128 -6.3081662 -6.3080999 -6.3080514 -6.3022732 -6.3022640 -6.3016065 -6.3016025 -6.2993680 -6.2993667 -6.2992538 -6.2992506 -6.2906878 -6.2864548 -6.2864547 -3.6383859 -3.6383815 -3.6302965 -2.7576155 -0.7875046 -0.7852907 -0.7820794 -0.4660472 -0.4654665 -0.4637163 -0.4613443 -0.4552874 -0.4551416 -0.4539266 -0.4534105 -0.4524912 -0.4519872 -0.4516128 -0.4511524 -0.4507425 -0.4501979 -0.4491166 -0.4453526 -0.4421337 -0.4408529 -0.4389737 -0.4378105 -0.4363305 -0.4338023 -0.4316656 -0.4310723 -0.4300830 0.0518423 0.0893231 0.1871814 0.2168659 0.2575131 0.3239481 0.4232062 0.4477016 0.4817125 0.4963935 0.5092345 0.5342229 0.5420378 0.5671139 0.5905563 0.6435540 0.6530412 0.6586677 0.6596683 0.6675761 0.6719221 0.6722649 0.6932845 0.9180696 0.9244432 0.9480968 0.9774957 1.0179465 1.0216952 1.1247215 1.1423051 1.1787008 1.2092110 1.2311110 1.2588201 1.3039586 1.3576063 1.4010630 1.4570837 1.4800950 1.5115555 1.5606292 1.5986666 1.6482901 1.6658412 1.6881408 1.7032472 1.7469261 1.8234007 1.8280373 1.8858135 1.9298717 1.9616421 1.9773231 1.9938967 2.0234915 2.0330304 2.0850160 2.1179908 2.1408037 2.1785665 2.2179916 2.2615739 2.2899927 2.2997067 2.3549723 2.3741096 2.3776841 2.4109002 2.4477777 2.4742153 2.4844141 2.5142102 2.5230227 2.5620549 2.5748461 2.6176959 2.6716397 2.6920394 2.7161264 2.7383954 2.7721934 2.8265557 2.8995929 2.9539777 2.9649072 3.0228053 3.0620918 3.0946816 3.1304144 3.1817524 3.2005673 3.2099391 3.2282852 3.2616051 3.2948138 3.3030852 3.3319257 3.3388420 3.3881350 3.4094055 3.4173390 3.4631943 3.4974941 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1254 allocate HS 12.0 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1254 128 allocate hpanel 1.2 MB dimensions 1254 128 allocate spanelus 1.2 MB dimensions 1254 128 allocate slen 1.2 MB dimensions 1254 128 allocate x2 1.2 MB dimensions 1254 128 allocate legendre 15.9 MB dimensions 1254 13 128 allocate al,bl (row) 0.4 MB dimensions 1254 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1254 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) : 0.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1254 4 allocate phsc 0.0 MB dimensions 1254 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5477.597 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 2375.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.440 1077.560 Mflops Seclr4(Backtransform (CPU)) : 0.100 617.213 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 3.5 K= 0.32143 0.46429 0.16667 122 MATRIX SIZE 1254 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188769 -7.0188768 -7.0133472 -7.0114116 -6.3327558 -6.3082127 -6.3081662 -6.3080999 -6.3080514 -6.3022732 -6.3022642 -6.3016067 -6.3016024 -6.2993680 -6.2993666 -6.2992537 -6.2992505 -6.2906879 -6.2864548 -6.2864546 -3.6383859 -3.6383815 -3.6302966 -2.7576157 -0.7874796 -0.7853427 -0.7820590 -0.4660187 -0.4654526 -0.4636152 -0.4607235 -0.4552257 -0.4550057 -0.4538330 -0.4535326 -0.4525912 -0.4519411 -0.4518108 -0.4512782 -0.4508864 -0.4502920 -0.4495402 -0.4453808 -0.4428817 -0.4407806 -0.4384897 -0.4375543 -0.4362399 -0.4336737 -0.4319898 -0.4314435 -0.4297979 0.0552037 0.0913587 0.1673568 0.2357376 0.2535701 0.3341184 0.4083152 0.4412661 0.4899753 0.4936877 0.5158617 0.5401474 0.5425040 0.5683725 0.5858111 0.6419943 0.6518170 0.6597840 0.6605936 0.6680186 0.6713421 0.6731762 0.6991743 0.8875773 0.9115338 0.9361978 0.9645729 1.0448254 1.0566076 1.0911110 1.1423368 1.1613229 1.2229091 1.2537621 1.2864270 1.3069112 1.3445620 1.4094620 1.4789544 1.4986613 1.5417788 1.5687242 1.5942635 1.6187185 1.6498840 1.6696725 1.6959242 1.7419465 1.8302668 1.8614078 1.8900648 1.9190625 1.9344616 1.9570263 1.9806355 2.0163023 2.0242989 2.0416090 2.1076506 2.1592135 2.1723347 2.1933194 2.2506207 2.2702740 2.2791427 2.3258840 2.3930242 2.3967396 2.4171885 2.4490533 2.4943529 2.5038414 2.5401101 2.5588080 2.5676832 2.6046616 2.6503381 2.6854258 2.7241124 2.7463240 2.7626854 2.8215666 2.8623784 2.8943365 2.9449231 2.9570792 2.9905928 3.0281867 3.0307840 3.0958881 3.1281616 3.1634013 3.1815272 3.2545184 3.2720898 3.2847827 3.3170048 3.3408809 3.3644472 3.4020460 3.4283483 3.4474934 3.4564501 3.4668643 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1261 allocate HS 12.1 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1261 128 allocate hpanel 1.2 MB dimensions 1261 128 allocate spanelus 1.2 MB dimensions 1261 128 allocate slen 1.2 MB dimensions 1261 128 allocate x2 1.2 MB dimensions 1261 128 allocate legendre 16.0 MB dimensions 1261 13 128 allocate al,bl (row) 0.4 MB dimensions 1261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1261 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1261 4 allocate phsc 0.0 MB dimensions 1261 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5569.840 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2278.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 1078.034 Mflops Seclr4(Backtransform (CPU)) : 0.130 483.152 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.32143 0.46429 0.27778 123 MATRIX SIZE 1261 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133471 -7.0114116 -6.3327558 -6.3082128 -6.3081661 -6.3080996 -6.3080515 -6.3022733 -6.3022643 -6.3016068 -6.3016027 -6.2993680 -6.2993666 -6.2992535 -6.2992506 -6.2906881 -6.2864548 -6.2864546 -3.6383859 -3.6383815 -3.6302967 -2.7576160 -0.7874411 -0.7854221 -0.7820279 -0.4659926 -0.4654443 -0.4634384 -0.4596516 -0.4550729 -0.4548404 -0.4537175 -0.4536645 -0.4526705 -0.4522277 -0.4519780 -0.4514878 -0.4507536 -0.4506382 -0.4499627 -0.4456448 -0.4443662 -0.4406145 -0.4375739 -0.4369318 -0.4360701 -0.4335220 -0.4325966 -0.4321157 -0.4294133 0.0608517 0.0946781 0.1498211 0.2336651 0.2698378 0.3457974 0.3869800 0.4369640 0.4897172 0.4986487 0.5223107 0.5419212 0.5459043 0.5718879 0.5840618 0.6388802 0.6489118 0.6604494 0.6617859 0.6682216 0.6717365 0.6748760 0.7110374 0.8447051 0.8761795 0.9440607 0.9923421 1.0105639 1.0714878 1.0993749 1.1409627 1.1548884 1.2396224 1.2677445 1.2884138 1.3369410 1.3740777 1.3896954 1.5090111 1.5347713 1.5489067 1.5737639 1.5852581 1.6074139 1.6459389 1.6710224 1.7107335 1.7316917 1.8251063 1.8308811 1.8598278 1.8971697 1.9160830 1.9372742 1.9516876 2.0033179 2.0215521 2.0365376 2.1163131 2.1370367 2.1424928 2.1690697 2.2326264 2.2407741 2.3192073 2.3298200 2.3598861 2.4132028 2.4405075 2.4607688 2.4890268 2.5171992 2.5574449 2.5967871 2.6257333 2.6404619 2.7010574 2.7175751 2.7510741 2.7978306 2.8218453 2.8741403 2.8908029 2.9005208 2.9199660 2.9483391 2.9731295 2.9816679 3.0202748 3.0663589 3.0888594 3.1191143 3.1487817 3.1970762 3.2679978 3.2964402 3.3020512 3.3223596 3.3597895 3.3686784 3.4154455 3.4376645 3.4507515 3.4752389 3.4963183 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1265 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1265 128 allocate hpanel 1.2 MB dimensions 1265 128 allocate spanelus 1.2 MB dimensions 1265 128 allocate slen 1.2 MB dimensions 1265 128 allocate x2 1.2 MB dimensions 1265 128 allocate legendre 16.1 MB dimensions 1265 13 128 allocate al,bl (row) 0.4 MB dimensions 1265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1265 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1265 4 allocate phsc 0.0 MB dimensions 1265 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 160 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5623.013 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2300.323 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.100 1285.260 Mflops Seclr4(Backtransform (CPU)) : 0.090 711.211 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.3, HORB = 0.0, DIAG = 3.2 K= 0.32143 0.46429 0.38889 124 MATRIX SIZE 1265 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188769 -7.0133471 -7.0114116 -6.3327558 -6.3082130 -6.3081661 -6.3080994 -6.3080515 -6.3022735 -6.3022642 -6.3016069 -6.3016027 -6.2993681 -6.2993668 -6.2992534 -6.2992507 -6.2906879 -6.2864548 -6.2864545 -3.6383859 -3.6383815 -3.6302967 -2.7576163 -0.7874072 -0.7854918 -0.7820007 -0.4659810 -0.4654414 -0.4632649 -0.4585569 -0.4548742 -0.4547145 -0.4538844 -0.4534933 -0.4527425 -0.4524010 -0.4522789 -0.4515344 -0.4509013 -0.4506884 -0.4501795 -0.4460497 -0.4459310 -0.4405109 -0.4366839 -0.4360280 -0.4356829 -0.4335936 -0.4332427 -0.4329788 -0.4291059 0.0665727 0.0978291 0.1373740 0.2269601 0.2905527 0.3484422 0.3735429 0.4318586 0.4885367 0.5056214 0.5268430 0.5404217 0.5450030 0.5762166 0.5902453 0.6350348 0.6446118 0.6605773 0.6626608 0.6679420 0.6733475 0.6763055 0.7217407 0.8131850 0.8632990 0.9448129 0.9583981 1.0295523 1.0717659 1.1081691 1.1448040 1.1681127 1.2341308 1.2741765 1.2810813 1.3639779 1.4045841 1.4110295 1.4914191 1.5177952 1.5516346 1.5970646 1.6052078 1.6310569 1.6631563 1.6898621 1.7161759 1.7400295 1.7683147 1.8029593 1.8309776 1.8585916 1.8799991 1.9261232 1.9382095 1.9841600 2.0277686 2.0369352 2.0809835 2.1069113 2.1581715 2.1850021 2.2147881 2.2719898 2.2909320 2.3492783 2.3774634 2.4086197 2.4462822 2.4544944 2.4857679 2.5301948 2.5556482 2.6242666 2.6643864 2.7031840 2.7070323 2.7796914 2.7887308 2.8321051 2.8403286 2.8495788 2.8876318 2.9155275 2.9335655 2.9672553 2.9908803 3.0248634 3.0376338 3.0518686 3.0694851 3.1081637 3.1265084 3.1499146 3.2154504 3.2554858 3.2605460 3.2721918 3.3133781 3.3561714 3.4011771 3.4202943 3.4267404 3.4356561 3.4627357 3.4793927 3.4912612 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1267 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1267 128 allocate hpanel 1.2 MB dimensions 1267 128 allocate spanelus 1.2 MB dimensions 1267 128 allocate slen 1.2 MB dimensions 1267 128 allocate x2 1.2 MB dimensions 1267 128 allocate legendre 16.1 MB dimensions 1267 13 128 allocate al,bl (row) 0.4 MB dimensions 1267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1267 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) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1267 4 allocate phsc 0.0 MB dimensions 1267 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.6 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6163.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.870 2337.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.760 1540.834 Mflops Seclr4(Backtransform (CPU)) : 0.120 531.752 Mflops TIME HAMILT (CPU) = 1.2, HNS = 1.3, HORB = 0.0, DIAG = 2.9 K= 0.32143 0.46429 0.50000 125 MATRIX SIZE 1267 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188770 -7.0188769 -7.0133472 -7.0114116 -6.3327558 -6.3082131 -6.3081661 -6.3080994 -6.3080515 -6.3022733 -6.3022642 -6.3016070 -6.3016027 -6.2993681 -6.2993670 -6.2992534 -6.2992508 -6.2906881 -6.2864548 -6.2864545 -3.6383859 -3.6383816 -3.6302968 -2.7576164 -0.7873938 -0.7855193 -0.7819901 -0.4659799 -0.4654430 -0.4631914 -0.4580743 -0.4547232 -0.4547095 -0.4539540 -0.4534149 -0.4527594 -0.4524814 -0.4523960 -0.4515434 -0.4509465 -0.4507097 -0.4502269 -0.4466534 -0.4462501 -0.4404776 -0.4364151 -0.4354282 -0.4351177 -0.4341478 -0.4335816 -0.4332746 -0.4289888 0.0691350 0.0991437 0.1326600 0.2243811 0.3011708 0.3428064 0.3726055 0.4291622 0.4883249 0.5089435 0.5294903 0.5393851 0.5424332 0.5780361 0.5954529 0.6329613 0.6419987 0.6605547 0.6630106 0.6677731 0.6743357 0.6768390 0.7246650 0.8015031 0.8684485 0.9300323 0.9455446 1.0513085 1.0619246 1.1139154 1.1416807 1.1912306 1.2203984 1.2684468 1.2754367 1.3833098 1.4081092 1.4449052 1.4771615 1.4966170 1.5442177 1.5995138 1.6354359 1.6686244 1.6711570 1.6997238 1.7239391 1.7280006 1.7295313 1.7596593 1.8475802 1.8641701 1.8836394 1.8890910 1.9382445 1.9572136 1.9991604 2.0447022 2.0759256 2.1183490 2.1595746 2.1857470 2.2324883 2.2620083 2.3304143 2.3498169 2.3558016 2.3828301 2.4123673 2.4809321 2.5119885 2.5578251 2.5604528 2.6230584 2.6700689 2.6713069 2.7265790 2.7795508 2.8226432 2.8311341 2.8650311 2.8702863 2.9154094 2.9280105 2.9306741 2.9711736 2.9725502 3.0417602 3.0514711 3.0519715 3.0738471 3.1002658 3.1067196 3.1656183 3.2079336 3.2304016 3.2463761 3.2599715 3.2903522 3.2988530 3.3580358 3.3846195 3.4273890 3.4337257 3.4542695 3.4575827 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1244 allocate HS 11.8 MB allocate Z 5.9 MB allocate spanel 1.2 MB dimensions 1244 128 allocate hpanel 1.2 MB dimensions 1244 128 allocate spanelus 1.2 MB dimensions 1244 128 allocate slen 1.2 MB dimensions 1244 128 allocate x2 1.2 MB dimensions 1244 128 allocate legendre 15.8 MB dimensions 1244 13 128 allocate al,bl (row) 0.4 MB dimensions 1244 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1244 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) : 0.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1244 4 allocate phsc 0.0 MB dimensions 1244 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 5833.742 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.810 2376.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.540 1666.783 Mflops Seclr4(Backtransform (CPU)) : 0.110 552.189 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.39286 0.39286 0.05556 126 MATRIX SIZE 1244 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192336 -7.0188768 -7.0188768 -7.0133470 -7.0114115 -6.3327574 -6.3082158 -6.3081696 -6.3080962 -6.3080480 -6.3022710 -6.3022687 -6.3016049 -6.3016030 -6.2993731 -6.2993664 -6.2992498 -6.2992483 -6.2906878 -6.2864546 -6.2864546 -3.6383843 -3.6383843 -3.6302962 -2.7575978 -0.7856500 -0.7850931 -0.7846162 -0.4663835 -0.4652554 -0.4641248 -0.4617369 -0.4559152 -0.4551087 -0.4537048 -0.4536650 -0.4523871 -0.4523332 -0.4511547 -0.4508616 -0.4507927 -0.4504622 -0.4484919 -0.4451431 -0.4418755 -0.4406838 -0.4391215 -0.4380074 -0.4365712 -0.4341625 -0.4316819 -0.4307709 -0.4300213 0.0461095 0.1357528 0.1602502 0.2167122 0.2612784 0.3012300 0.4168999 0.4564500 0.4876393 0.4940820 0.5030558 0.5339276 0.5404968 0.5619755 0.5860615 0.6475112 0.6478707 0.6561561 0.6591508 0.6642057 0.6695678 0.6711878 0.6914666 0.9230061 0.9316382 0.9540557 0.9792162 0.9847287 1.0756642 1.1234140 1.1247209 1.1788113 1.2122956 1.2683174 1.3056182 1.3147282 1.3651500 1.3735857 1.4478696 1.5003060 1.5131646 1.5402767 1.5981956 1.6502646 1.6717932 1.6805861 1.7092622 1.7192138 1.7833336 1.8568121 1.8842673 1.8895400 1.9109222 1.9875815 2.0030596 2.0083735 2.0307681 2.0709691 2.1412607 2.1447259 2.2322806 2.2425504 2.2504996 2.2718005 2.3263248 2.3396665 2.3586423 2.3624760 2.4281337 2.4380913 2.4634949 2.4702097 2.4992627 2.5288469 2.5560321 2.6103283 2.6357821 2.6469261 2.6648313 2.6775796 2.7392376 2.8079271 2.8498245 2.8739698 2.9314327 2.9668902 2.9813148 3.0141585 3.0445248 3.1229201 3.2017449 3.2125772 3.2490532 3.2725978 3.2937194 3.3175629 3.3408476 3.3660143 3.3713747 3.4008369 3.4381328 3.4625961 3.4909883 3.4941283 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1254 allocate HS 12.0 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1254 128 allocate hpanel 1.2 MB dimensions 1254 128 allocate spanelus 1.2 MB dimensions 1254 128 allocate slen 1.2 MB dimensions 1254 128 allocate x2 1.2 MB dimensions 1254 128 allocate legendre 15.9 MB dimensions 1254 13 128 allocate al,bl (row) 0.4 MB dimensions 1254 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1254 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1254 4 allocate phsc 0.0 MB dimensions 1254 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.6 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5056.244 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 2375.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.570 1674.679 Mflops Seclr4(Backtransform (CPU)) : 0.110 557.528 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.2, HORB = 0.0, DIAG = 2.6 K= 0.39286 0.39286 0.16667 127 MATRIX SIZE 1254 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188770 -7.0188769 -7.0133471 -7.0114116 -6.3327574 -6.3082159 -6.3081697 -6.3080963 -6.3080483 -6.3022711 -6.3022689 -6.3016049 -6.3016031 -6.2993733 -6.2993664 -6.2992501 -6.2992484 -6.2906879 -6.2864547 -6.2864547 -3.6383843 -3.6383843 -3.6302962 -2.7575980 -0.7856269 -0.7851410 -0.7845935 -0.4663548 -0.4652637 -0.4639805 -0.4610644 -0.4558579 -0.4549584 -0.4539148 -0.4536187 -0.4523592 -0.4521221 -0.4515004 -0.4514863 -0.4505431 -0.4504307 -0.4491069 -0.4451276 -0.4428930 -0.4405913 -0.4385531 -0.4376118 -0.4364772 -0.4340039 -0.4320057 -0.4311705 -0.4297387 0.0495083 0.1330696 0.1545496 0.2191074 0.2660242 0.3134829 0.3965377 0.4431005 0.4938162 0.4965048 0.5188011 0.5352603 0.5420171 0.5631753 0.5811659 0.6465089 0.6465089 0.6596575 0.6602690 0.6639276 0.6690592 0.6718195 0.6948041 0.8779248 0.9286207 0.9601225 0.9755511 0.9964194 1.0627751 1.1170438 1.1483525 1.1839444 1.2303507 1.2505850 1.2887987 1.3272174 1.3924746 1.4167856 1.4663399 1.4864318 1.5157613 1.5690766 1.5717790 1.6087440 1.6831736 1.6943757 1.7060025 1.7093459 1.8107222 1.8310204 1.8886836 1.8916021 1.9205550 1.9772979 1.9806732 2.0077732 2.0228447 2.0342387 2.0765080 2.1244504 2.2106943 2.2168511 2.2223701 2.2724314 2.3253315 2.3331099 2.3973239 2.4129499 2.4163167 2.4420339 2.4572587 2.4822647 2.5208660 2.5445160 2.5876465 2.6456328 2.6565226 2.6804496 2.7447429 2.7462627 2.7751673 2.8132992 2.8293642 2.8497633 2.9443662 2.9662485 2.9829900 2.9946702 3.0145097 3.1074391 3.1188932 3.1877631 3.1919119 3.2218014 3.2286212 3.3246527 3.3618077 3.3890221 3.3944738 3.4124409 3.4506904 3.4600864 3.4854831 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1259 allocate HS 12.1 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1259 128 allocate hpanel 1.2 MB dimensions 1259 128 allocate spanelus 1.2 MB dimensions 1259 128 allocate slen 1.2 MB dimensions 1259 128 allocate x2 1.2 MB dimensions 1259 128 allocate legendre 16.0 MB dimensions 1259 13 128 allocate al,bl (row) 0.4 MB dimensions 1259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1259 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1259 4 allocate phsc 0.0 MB dimensions 1259 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5116.967 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 2347.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.480 1072.912 Mflops Seclr4(Backtransform (CPU)) : 0.120 515.151 Mflops TIME HAMILT (CPU) = 0.9, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.39286 0.39286 0.27778 128 MATRIX SIZE 1259 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188770 -7.0188768 -7.0133471 -7.0114115 -6.3327574 -6.3082161 -6.3081695 -6.3080963 -6.3080483 -6.3022711 -6.3022690 -6.3016052 -6.3016032 -6.2993732 -6.2993665 -6.2992501 -6.2992483 -6.2906880 -6.2864547 -6.2864546 -3.6383844 -3.6383843 -3.6302963 -2.7575983 -0.7855906 -0.7852152 -0.7845588 -0.4663322 -0.4652796 -0.4637321 -0.4598835 -0.4557497 -0.4547291 -0.4542024 -0.4534448 -0.4523130 -0.4521791 -0.4518587 -0.4518432 -0.4506557 -0.4503812 -0.4497421 -0.4454564 -0.4445722 -0.4404841 -0.4376206 -0.4367287 -0.4362992 -0.4338073 -0.4326176 -0.4318849 -0.4293657 0.0553720 0.1292642 0.1441679 0.2289218 0.2730350 0.3265860 0.3712883 0.4331429 0.4933950 0.4983474 0.5345739 0.5373412 0.5467162 0.5654187 0.5773002 0.6428443 0.6446969 0.6604744 0.6634541 0.6650397 0.6688948 0.6732578 0.7037588 0.8371169 0.8957857 0.9751642 0.9894984 1.0078314 1.0148086 1.1447284 1.1589441 1.1985525 1.2188446 1.2480981 1.3247586 1.3285854 1.4257432 1.4265171 1.4780810 1.4903281 1.5275417 1.5289329 1.6098706 1.6199285 1.6713175 1.6894246 1.7214870 1.7419271 1.7993853 1.8071564 1.8838566 1.8880659 1.8976678 1.9046265 1.9252846 1.9798239 2.0330405 2.0560579 2.0887475 2.0926291 2.1123266 2.1832267 2.2072753 2.2830865 2.3385862 2.3685536 2.3712661 2.3893685 2.4334501 2.4600963 2.4823315 2.5039607 2.5693380 2.6101544 2.6270276 2.7000781 2.7082552 2.7185164 2.7407641 2.8011042 2.8311961 2.8466809 2.8481294 2.9053356 2.9115101 2.9260262 3.0009568 3.0020108 3.0292269 3.0338039 3.0947771 3.1025600 3.1305874 3.1719859 3.2138252 3.2917732 3.3350553 3.3440575 3.3783778 3.3936701 3.3943683 3.4412308 3.4668333 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1263 allocate HS 12.2 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1263 128 allocate hpanel 1.2 MB dimensions 1263 128 allocate spanelus 1.2 MB dimensions 1263 128 allocate slen 1.2 MB dimensions 1263 128 allocate x2 1.2 MB dimensions 1263 128 allocate legendre 16.0 MB dimensions 1263 13 128 allocate al,bl (row) 0.4 MB dimensions 1263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1263 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1263 4 allocate phsc 0.0 MB dimensions 1263 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6105.147 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2289.430 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.610 1029.220 Mflops Seclr4(Backtransform (CPU)) : 0.120 528.400 Mflops TIME HAMILT (CPU) = 0.8, HNS = 1.3, HORB = 0.0, DIAG = 3.7 K= 0.39286 0.39286 0.38889 129 MATRIX SIZE 1263 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133471 -7.0114116 -6.3327574 -6.3082162 -6.3081695 -6.3080961 -6.3080484 -6.3022713 -6.3022689 -6.3016050 -6.3016033 -6.2993732 -6.2993666 -6.2992502 -6.2992481 -6.2906879 -6.2864547 -6.2864547 -3.6383843 -3.6383843 -3.6302963 -2.7575986 -0.7855570 -0.7852821 -0.7845282 -0.4663221 -0.4652992 -0.4634935 -0.4586545 -0.4556217 -0.4545425 -0.4544072 -0.4532507 -0.4525324 -0.4522793 -0.4521508 -0.4518112 -0.4508856 -0.4503824 -0.4500047 -0.4462753 -0.4459586 -0.4404232 -0.4368080 -0.4358771 -0.4355073 -0.4336827 -0.4334285 -0.4328693 -0.4290703 0.0615357 0.1261707 0.1338953 0.2447549 0.2789936 0.3197046 0.3654306 0.4228898 0.4930106 0.5018516 0.5391769 0.5414858 0.5507299 0.5679447 0.5779348 0.6371279 0.6427054 0.6613048 0.6629072 0.6668380 0.6691795 0.6752012 0.7136343 0.8197103 0.8716047 0.9439628 0.9755276 1.0063823 1.0606525 1.1474729 1.1572967 1.2046122 1.2207549 1.2594812 1.3353008 1.3507282 1.4095060 1.4338800 1.4928126 1.4955068 1.5007688 1.5727971 1.6468699 1.6516201 1.6626430 1.6888631 1.7419862 1.7705252 1.7951189 1.8049214 1.8188532 1.8235639 1.8774812 1.8879440 1.9099026 1.9367161 1.9693949 2.0206461 2.1134593 2.1134756 2.1270665 2.1586639 2.2264190 2.2870362 2.3004181 2.3441519 2.3562441 2.3814573 2.4549549 2.5158211 2.5217474 2.5531184 2.5731346 2.6038867 2.6783185 2.7094566 2.7285857 2.7707035 2.7977129 2.8240924 2.8324948 2.8561763 2.8810154 2.9052487 2.9340792 2.9764444 2.9775566 3.0186917 3.0378480 3.0395588 3.0886258 3.0958982 3.0993454 3.1621429 3.2031153 3.2195435 3.2613845 3.2845621 3.2896359 3.2994162 3.3333307 3.4076999 3.4370556 3.4788456 3.4898663 3.4901395 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1261 allocate HS 12.1 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1261 128 allocate hpanel 1.2 MB dimensions 1261 128 allocate spanelus 1.2 MB dimensions 1261 128 allocate slen 1.2 MB dimensions 1261 128 allocate x2 1.2 MB dimensions 1261 128 allocate legendre 16.0 MB dimensions 1261 13 128 allocate al,bl (row) 0.4 MB dimensions 1261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1261 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 1.6 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1261 4 allocate phsc 0.0 MB dimensions 1261 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 1.2 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 3182.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.430 1402.198 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.320 805.278 Mflops Seclr4(Backtransform (CPU)) : 0.120 523.415 Mflops TIME HAMILT (CPU) = 1.7, HNS = 1.8, HORB = 0.0, DIAG = 5.1 K= 0.39286 0.39286 0.50000 130 MATRIX SIZE 1261 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133470 -7.0114115 -6.3327574 -6.3082160 -6.3081694 -6.3080961 -6.3080484 -6.3022715 -6.3022689 -6.3016051 -6.3016033 -6.2993731 -6.2993664 -6.2992502 -6.2992481 -6.2906879 -6.2864546 -6.2864545 -3.6383843 -3.6383843 -3.6302964 -2.7575987 -0.7855427 -0.7853094 -0.7845161 -0.4663226 -0.4653057 -0.4633938 -0.4581036 -0.4555463 -0.4544708 -0.4544686 -0.4531639 -0.4526242 -0.4523093 -0.4522303 -0.4518364 -0.4509684 -0.4504162 -0.4500253 -0.4470545 -0.4462054 -0.4404099 -0.4365899 -0.4353319 -0.4344620 -0.4340698 -0.4338083 -0.4335991 -0.4289585 0.0643820 0.1250049 0.1294729 0.2552034 0.2813028 0.3080686 0.3692858 0.4176998 0.4928554 0.5037826 0.5398933 0.5445558 0.5511259 0.5691307 0.5791032 0.6337691 0.6417697 0.6617895 0.6625358 0.6670702 0.6694342 0.6760236 0.7162400 0.8218213 0.8628534 0.9183899 0.9757296 1.0059336 1.0940114 1.1313283 1.1557534 1.2055320 1.2330666 1.2638183 1.3306106 1.3426471 1.4292844 1.4432790 1.4652623 1.4962191 1.5102805 1.6197972 1.6383134 1.6477210 1.6713745 1.7032100 1.7471346 1.7644208 1.7742833 1.8126911 1.8285808 1.8470685 1.8530972 1.8641479 1.8822542 1.9019300 1.9365945 2.0117012 2.0944509 2.1378332 2.1411504 2.2128419 2.2222546 2.2389427 2.2710580 2.3420637 2.3934061 2.4008944 2.4439535 2.4850351 2.5270286 2.5533244 2.6064055 2.6703236 2.6950378 2.7109037 2.7308045 2.7323157 2.7870794 2.8173816 2.8609896 2.8974908 2.8982989 2.9173698 2.9276762 2.9568088 2.9960482 3.0390785 3.0484551 3.0670057 3.0891297 3.0991277 3.1220955 3.1597024 3.1726433 3.2325141 3.2344987 3.2390177 3.2455573 3.2685885 3.3009791 3.3081511 3.4112839 3.4544211 3.4998447 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1240 allocate HS 11.7 MB allocate Z 5.9 MB allocate spanel 1.2 MB dimensions 1240 128 allocate hpanel 1.2 MB dimensions 1240 128 allocate spanelus 1.2 MB dimensions 1240 128 allocate slen 1.2 MB dimensions 1240 128 allocate x2 1.2 MB dimensions 1240 128 allocate legendre 15.7 MB dimensions 1240 13 128 allocate al,bl (row) 0.4 MB dimensions 1240 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1240 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1240 4 allocate phsc 0.0 MB dimensions 1240 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.3 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 2.3 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.210 3026.387 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.370 1391.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.860 658.592 Mflops Seclr4(Backtransform (CPU)) : 0.130 461.280 Mflops TIME HAMILT (CPU) = 1.0, HNS = 2.7, HORB = 0.0, DIAG = 5.6 K= 0.39286 0.46429 0.05556 131 MATRIX SIZE 1240 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192335 -7.0188768 -7.0188768 -7.0133470 -7.0114115 -6.3327593 -6.3082189 -6.3081728 -6.3080930 -6.3080448 -6.3022730 -6.3022697 -6.3016038 -6.3016024 -6.2993792 -6.2993663 -6.2992492 -6.2992419 -6.2906877 -6.2864546 -6.2864545 -3.6383858 -3.6383842 -3.6302956 -2.7575753 -0.7866296 -0.7848498 -0.7846733 -0.4660709 -0.4656702 -0.4644229 -0.4622296 -0.4554627 -0.4548851 -0.4546914 -0.4528995 -0.4523945 -0.4518759 -0.4517211 -0.4513429 -0.4506607 -0.4497476 -0.4490366 -0.4445783 -0.4418161 -0.4405695 -0.4390642 -0.4384778 -0.4366465 -0.4345469 -0.4312660 -0.4309153 -0.4299379 0.0778940 0.1116577 0.1635652 0.2312354 0.2533694 0.2804918 0.4117872 0.4532817 0.4823044 0.5033626 0.5108902 0.5293090 0.5398819 0.5628722 0.5755256 0.6445284 0.6484249 0.6508585 0.6585733 0.6658259 0.6680522 0.6688588 0.6888313 0.9071868 0.9470887 0.9628760 0.9682654 0.9932268 1.0702192 1.1164734 1.1527762 1.1823705 1.2054285 1.2949297 1.3346825 1.3414279 1.3658002 1.4014009 1.4597383 1.5190545 1.5242515 1.5430678 1.6051260 1.6134356 1.6266070 1.6584053 1.7162628 1.7399324 1.7793672 1.8050534 1.8329622 1.8685696 1.9010817 1.9712874 1.9858093 2.0106467 2.0583818 2.0600536 2.1431924 2.2077441 2.2186008 2.2495222 2.2892510 2.3079608 2.3092270 2.3316028 2.3611164 2.3817192 2.4137983 2.4374930 2.4554947 2.4730650 2.4982619 2.5098685 2.5540823 2.5801506 2.5962224 2.6425518 2.6509722 2.6756631 2.6971050 2.7544372 2.8038805 2.8580507 2.9622033 2.9852432 3.0194312 3.0478902 3.0816376 3.1064490 3.1673276 3.2371152 3.2676921 3.2697401 3.2789438 3.3440586 3.3578112 3.3990442 3.4019757 3.4248244 3.4419353 3.4563274 3.4916520 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1252 allocate HS 12.0 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1252 128 allocate hpanel 1.2 MB dimensions 1252 128 allocate spanelus 1.2 MB dimensions 1252 128 allocate slen 1.2 MB dimensions 1252 128 allocate x2 1.2 MB dimensions 1252 128 allocate legendre 15.9 MB dimensions 1252 13 128 allocate al,bl (row) 0.4 MB dimensions 1252 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1252 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1252 4 allocate phsc 0.0 MB dimensions 1252 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 1.3 Wall Time for VxV (hns) : 0.0 155 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.200 3270.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 1.610 1218.953 Mflops Seclr4(Compute eigenvalues (CPU)) : 3.770 694.081 Mflops Seclr4(Backtransform (CPU)) : 0.110 552.189 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.8, HORB = 0.0, DIAG = 5.7 K= 0.39286 0.46429 0.16667 132 MATRIX SIZE 1252 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188770 -7.0188769 -7.0133470 -7.0114116 -6.3327593 -6.3082191 -6.3081729 -6.3080930 -6.3080449 -6.3022732 -6.3022699 -6.3016042 -6.3016026 -6.2993793 -6.2993665 -6.2992494 -6.2992419 -6.2906879 -6.2864547 -6.2864546 -3.6383858 -3.6383843 -3.6302957 -2.7575755 -0.7866045 -0.7848962 -0.7846491 -0.4660648 -0.4656811 -0.4642375 -0.4614818 -0.4553986 -0.4547201 -0.4545712 -0.4531364 -0.4525069 -0.4519941 -0.4516411 -0.4511346 -0.4510666 -0.4500635 -0.4495428 -0.4447905 -0.4429097 -0.4404711 -0.4384074 -0.4379454 -0.4365618 -0.4343535 -0.4316074 -0.4312858 -0.4296964 0.0802033 0.1118976 0.1568666 0.2362983 0.2552405 0.2926921 0.3813655 0.4626404 0.4875913 0.4985352 0.5183990 0.5333497 0.5409416 0.5623409 0.5718561 0.6436303 0.6474083 0.6551816 0.6590128 0.6655073 0.6680038 0.6684090 0.6906703 0.8883702 0.9294062 0.9523178 0.9766819 1.0025733 1.0538629 1.1059250 1.1783348 1.2002970 1.2134717 1.2820169 1.3420794 1.3535645 1.3810939 1.4184593 1.4603244 1.5222272 1.5395231 1.5583596 1.5688211 1.6201380 1.6336350 1.6576054 1.7060435 1.7191867 1.7872458 1.8208955 1.8416707 1.8780191 1.9199090 1.9364642 1.9623250 2.0151566 2.0317367 2.0466261 2.0873070 2.1685839 2.1834251 2.2112400 2.2445713 2.2616844 2.3330995 2.3430853 2.3775806 2.3952349 2.4245787 2.4420840 2.4555526 2.5011560 2.5340881 2.5556513 2.5872894 2.6240707 2.6480323 2.6835302 2.7006935 2.7305891 2.7480758 2.7797615 2.8318712 2.8602549 2.9150923 2.9517395 3.0045185 3.0177220 3.0477873 3.0746927 3.1403740 3.1604054 3.1952202 3.2413858 3.2724306 3.3258314 3.3496270 3.3664644 3.4041305 3.4341708 3.4597873 3.4780569 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1259 allocate HS 12.1 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1259 128 allocate hpanel 1.2 MB dimensions 1259 128 allocate spanelus 1.2 MB dimensions 1259 128 allocate slen 1.2 MB dimensions 1259 128 allocate x2 1.2 MB dimensions 1259 128 allocate legendre 16.0 MB dimensions 1259 13 128 allocate al,bl (row) 0.4 MB dimensions 1259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1259 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.4 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.0 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1259 4 allocate phsc 0.0 MB dimensions 1259 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 157 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5116.967 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.850 2347.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.490 1068.603 Mflops Seclr4(Backtransform (CPU)) : 0.120 518.454 Mflops TIME HAMILT (CPU) = 1.1, HNS = 1.3, HORB = 0.0, DIAG = 3.6 K= 0.39286 0.46429 0.27778 133 MATRIX SIZE 1259 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188770 -7.0188769 -7.0133470 -7.0114116 -6.3327593 -6.3082192 -6.3081728 -6.3080930 -6.3080451 -6.3022734 -6.3022702 -6.3016043 -6.3016027 -6.2993793 -6.2993666 -6.2992495 -6.2992419 -6.2906881 -6.2864547 -6.2864545 -3.6383858 -3.6383843 -3.6302958 -2.7575758 -0.7865660 -0.7849657 -0.7846133 -0.4660688 -0.4656983 -0.4639238 -0.4601578 -0.4552730 -0.4545412 -0.4542681 -0.4534611 -0.4527249 -0.4521298 -0.4517412 -0.4514160 -0.4509208 -0.4505384 -0.4501086 -0.4453031 -0.4447321 -0.4404010 -0.4372642 -0.4369240 -0.4364141 -0.4341229 -0.4322675 -0.4319802 -0.4293597 0.0840094 0.1119764 0.1482599 0.2416710 0.2647196 0.3082251 0.3533548 0.4412585 0.4968094 0.5054597 0.5253322 0.5401617 0.5441389 0.5618122 0.5697500 0.6414184 0.6451321 0.6597283 0.6618594 0.6656348 0.6682060 0.6687059 0.6960704 0.8547461 0.8949748 0.9554884 0.9891091 1.0075097 1.0244724 1.1261902 1.1986548 1.2121969 1.2294878 1.2899517 1.3334285 1.3454287 1.4114502 1.4280060 1.4839909 1.5081976 1.5338261 1.5726049 1.5848520 1.6340168 1.6475647 1.6690635 1.7011394 1.7141995 1.7976103 1.8125467 1.8403516 1.8715648 1.9071068 1.9103285 1.9178756 1.9863290 1.9956608 2.0607377 2.0692580 2.0886751 2.1326706 2.1636125 2.2210462 2.2603504 2.2864197 2.3580327 2.3716903 2.4131669 2.4400233 2.4801347 2.5137346 2.5277279 2.5835350 2.6022177 2.6253195 2.6776798 2.7276785 2.7315505 2.7629303 2.7837738 2.8140756 2.8347493 2.8454865 2.8951312 2.9095511 2.9454673 2.9534973 2.9751295 3.0024892 3.0363196 3.0766855 3.1060368 3.1300373 3.2057049 3.2301834 3.2815902 3.3012845 3.3155259 3.3704549 3.4032317 3.4230968 3.4379976 3.4901296 3.4995748 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1260 allocate HS 12.1 MB allocate Z 6.1 MB allocate spanel 1.2 MB dimensions 1260 128 allocate hpanel 1.2 MB dimensions 1260 128 allocate spanelus 1.2 MB dimensions 1260 128 allocate slen 1.2 MB dimensions 1260 128 allocate x2 1.2 MB dimensions 1260 128 allocate legendre 16.0 MB dimensions 1260 13 128 allocate al,bl (row) 0.4 MB dimensions 1260 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1260 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.3 Time for phase (hamilt) : 0.4 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.8 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1260 4 allocate phsc 0.0 MB dimensions 1260 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 6061.745 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 2381.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.430 1097.600 Mflops Seclr4(Backtransform (CPU)) : 0.120 522.585 Mflops TIME HAMILT (CPU) = 1.9, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.39286 0.46429 0.38889 134 MATRIX SIZE 1260 WEIGHT=16.00 PGR: EIGENVALUES ARE: -7.0192339 -7.0188769 -7.0188768 -7.0133469 -7.0114116 -6.3327593 -6.3082193 -6.3081727 -6.3080929 -6.3080450 -6.3022733 -6.3022701 -6.3016043 -6.3016027 -6.2993793 -6.2993666 -6.2992495 -6.2992418 -6.2906879 -6.2864547 -6.2864545 -3.6383858 -3.6383843 -3.6302959 -2.7575761 -0.7865321 -0.7850260 -0.7845823 -0.4660772 -0.4657207 -0.4636174 -0.4587205 -0.4551173 -0.4543429 -0.4539791 -0.4537437 -0.4529971 -0.4521713 -0.4521502 -0.4514297 -0.4509314 -0.4508152 -0.4503895 -0.4466012 -0.4458889 -0.4403786 -0.4364262 -0.4358373 -0.4355889 -0.4339698 -0.4331917 -0.4329541 -0.4290851 0.0877286 0.1117900 0.1414589 0.2477899 0.2765002 0.3176671 0.3357231 0.4182740 0.4962130 0.5151301 0.5316478 0.5428606 0.5467964 0.5639148 0.5713258 0.6385325 0.6423703 0.6604348 0.6631051 0.6660080 0.6687127 0.6727998 0.7064606 0.8312689 0.8746358 0.9321311 0.9575829 1.0086320 1.0826667 1.1352205 1.2040285 1.2179679 1.2414276 1.2936427 1.3163268 1.3392516 1.4323243 1.4534079 1.4630252 1.5123094 1.5342253 1.5885733 1.6175213 1.6597703 1.6677083 1.6828644 1.7027115 1.7427293 1.7874624 1.8061731 1.8345931 1.8383176 1.8561204 1.8649435 1.9001590 1.9524002 1.9793486 2.0052171 2.0678446 2.0844173 2.1191775 2.1508012 2.1900954 2.2387458 2.2797421 2.3453571 2.3705595 2.4437151 2.4808252 2.5251030 2.5477712 2.5597614 2.6026185 2.6036932 2.6715290 2.7218858 2.7399852 2.7920312 2.7990454 2.8099785 2.8516974 2.8707577 2.8898701 2.9037919 2.9356719 2.9577422 2.9685135 2.9785066 3.0106913 3.0211099 3.0512138 3.0624365 3.0819363 3.1587048 3.2006616 3.2099094 3.2304727 3.2523867 3.2846765 3.3444004 3.3589151 3.3862325 3.4418961 3.4478522 3.4871182 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1259 allocate HS 12.1 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1259 128 allocate hpanel 1.2 MB dimensions 1259 128 allocate spanelus 1.2 MB dimensions 1259 128 allocate slen 1.2 MB dimensions 1259 128 allocate x2 1.2 MB dimensions 1259 128 allocate legendre 16.0 MB dimensions 1259 13 128 allocate al,bl (row) 0.4 MB dimensions 1259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1259 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.7 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.7 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1259 4 allocate phsc 0.0 MB dimensions 1259 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 159 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5543.380 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.860 2320.485 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.390 1113.315 Mflops Seclr4(Backtransform (CPU)) : 0.130 484.669 Mflops TIME HAMILT (CPU) = 1.8, HNS = 1.3, HORB = 0.0, DIAG = 3.5 K= 0.39286 0.46429 0.50000 135 MATRIX SIZE 1259 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133469 -7.0114116 -6.3327593 -6.3082193 -6.3081726 -6.3080928 -6.3080450 -6.3022733 -6.3022699 -6.3016045 -6.3016026 -6.2993793 -6.2993665 -6.2992495 -6.2992417 -6.2906880 -6.2864547 -6.2864545 -3.6383858 -3.6383843 -3.6302958 -2.7575762 -0.7865187 -0.7850497 -0.7845702 -0.4660856 -0.4657275 -0.4634894 -0.4580405 -0.4550338 -0.4542186 -0.4539246 -0.4538268 -0.4531166 -0.4523208 -0.4521617 -0.4514836 -0.4509522 -0.4508883 -0.4504356 -0.4474723 -0.4461520 -0.4403727 -0.4363549 -0.4348621 -0.4344684 -0.4341481 -0.4339313 -0.4338259 -0.4289812 0.0893308 0.1116649 0.1388356 0.2509753 0.2833595 0.3129869 0.3362938 0.4078091 0.4960455 0.5178739 0.5365647 0.5428556 0.5448865 0.5660937 0.5728874 0.6369953 0.6410729 0.6607512 0.6629832 0.6658659 0.6689321 0.6747235 0.7128320 0.8240980 0.8721586 0.9047638 0.9570688 1.0089784 1.1175341 1.1345901 1.2158530 1.2172028 1.2303582 1.2896936 1.2964101 1.3498791 1.4472218 1.4564925 1.4828295 1.4870514 1.5359728 1.5849714 1.6517371 1.6614520 1.6814034 1.6977698 1.7072353 1.7704020 1.7831259 1.7944424 1.8159353 1.8295029 1.8296594 1.8555472 1.8764843 1.9377012 1.9429211 2.0126418 2.0570376 2.0992573 2.1193441 2.1561373 2.1621839 2.2256242 2.2712648 2.3508290 2.4204756 2.4270779 2.4887008 2.5219867 2.5411326 2.5684213 2.6323306 2.6440664 2.6957324 2.7098448 2.7352789 2.7664859 2.8284098 2.8301974 2.8476014 2.8747275 2.9023149 2.9357392 2.9482504 2.9699969 3.0004878 3.0049227 3.0128966 3.0236149 3.0487872 3.0511317 3.0983366 3.1460748 3.1750691 3.2018348 3.2022180 3.2140775 3.2298939 3.2317015 3.3424928 3.3692875 3.4241863 3.4521149 3.4677150 3.4889546 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1241 allocate HS 11.7 MB allocate Z 5.9 MB allocate spanel 1.2 MB dimensions 1241 128 allocate hpanel 1.2 MB dimensions 1241 128 allocate spanelus 1.2 MB dimensions 1241 128 allocate slen 1.2 MB dimensions 1241 128 allocate x2 1.2 MB dimensions 1241 128 allocate legendre 15.8 MB dimensions 1241 13 128 allocate al,bl (row) 0.4 MB dimensions 1241 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1241 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1241 4 allocate phsc 0.0 MB dimensions 1241 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 6370.802 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 2302.699 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.210 1153.086 Mflops Seclr4(Backtransform (CPU)) : 0.120 500.526 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.3, HORB = 0.0, DIAG = 3.3 K= 0.46429 0.46429 0.05556 136 MATRIX SIZE 1241 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192335 -7.0188768 -7.0188768 -7.0133470 -7.0114117 -6.3327612 -6.3082225 -6.3081761 -6.3080896 -6.3080414 -6.3022730 -6.3022727 -6.3016024 -6.3016023 -6.2993853 -6.2993668 -6.2992486 -6.2992356 -6.2906877 -6.2864546 -6.2864546 -3.6383858 -3.6383858 -3.6302951 -2.7575530 -0.7861874 -0.7860564 -0.7846043 -0.4660006 -0.4658540 -0.4648091 -0.4627154 -0.4555101 -0.4552490 -0.4546756 -0.4524763 -0.4523444 -0.4519286 -0.4517236 -0.4515430 -0.4506116 -0.4493632 -0.4491175 -0.4440012 -0.4417110 -0.4402868 -0.4392121 -0.4390339 -0.4368225 -0.4349479 -0.4309740 -0.4308539 -0.4298589 0.1044903 0.1274138 0.1402475 0.2429399 0.2502704 0.2512152 0.3997042 0.4412245 0.5028076 0.5073372 0.5186268 0.5261948 0.5353731 0.5618523 0.5651438 0.6429139 0.6462217 0.6466673 0.6579633 0.6664171 0.6670529 0.6678075 0.6870888 0.8865141 0.9653343 0.9671006 0.9773546 0.9794324 1.1012251 1.1140488 1.1315937 1.1584186 1.2456345 1.3195198 1.3665542 1.4010484 1.4015824 1.4185876 1.4501738 1.4957868 1.5160176 1.5395642 1.5705425 1.6132428 1.6673653 1.6773767 1.7088501 1.7294990 1.7552922 1.7760052 1.7931799 1.7989247 1.8133622 1.9649075 1.9827287 1.9951516 2.0979301 2.0995438 2.2116028 2.2291005 2.2359402 2.2921181 2.3060048 2.3085080 2.3119966 2.3408247 2.3423512 2.3813549 2.4073174 2.4225155 2.4398375 2.4498447 2.4562507 2.4933866 2.5257234 2.5522883 2.6048293 2.6130829 2.6283581 2.6533895 2.7346393 2.7977712 2.8151350 2.8546858 2.9182201 2.9309750 2.9645379 3.0361095 3.0958597 3.1002068 3.2123594 3.2384496 3.2922829 3.3069091 3.3335105 3.3420502 3.3921807 3.4411711 3.4531302 3.4552846 3.4799928 3.4923243 3.4955174 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1253 allocate HS 12.0 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1253 128 allocate hpanel 1.2 MB dimensions 1253 128 allocate spanelus 1.2 MB dimensions 1253 128 allocate slen 1.2 MB dimensions 1253 128 allocate x2 1.2 MB dimensions 1253 128 allocate legendre 15.9 MB dimensions 1253 13 128 allocate al,bl (row) 0.4 MB dimensions 1253 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1253 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.5 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.5 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1253 4 allocate phsc 0.0 MB dimensions 1253 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 155 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 5044.157 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.830 2370.146 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.190 1197.699 Mflops Seclr4(Backtransform (CPU)) : 0.110 553.071 Mflops TIME HAMILT (CPU) = 1.5, HNS = 1.2, HORB = 0.0, DIAG = 3.3 K= 0.46429 0.46429 0.16667 137 MATRIX SIZE 1253 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192337 -7.0188770 -7.0188769 -7.0133470 -7.0114117 -6.3327612 -6.3082226 -6.3081763 -6.3080896 -6.3080414 -6.3022732 -6.3022730 -6.3016030 -6.3016028 -6.2993855 -6.2993667 -6.2992487 -6.2992355 -6.2906879 -6.2864547 -6.2864546 -3.6383858 -3.6383858 -3.6302953 -2.7575532 -0.7861622 -0.7860315 -0.7846464 -0.4660175 -0.4658793 -0.4645733 -0.4618972 -0.4554451 -0.4551844 -0.4544157 -0.4528073 -0.4525824 -0.4520123 -0.4514824 -0.4512930 -0.4510014 -0.4498123 -0.4496300 -0.4444097 -0.4429430 -0.4402697 -0.4384064 -0.4382895 -0.4367382 -0.4347110 -0.4313244 -0.4312097 -0.4296445 0.1054779 0.1244047 0.1399335 0.2442431 0.2567480 0.2633049 0.3623835 0.4781272 0.4855133 0.5026736 0.5234608 0.5284681 0.5363525 0.5607025 0.5630671 0.6445601 0.6453133 0.6485880 0.6582570 0.6659248 0.6666526 0.6675020 0.6878964 0.8956348 0.9411941 0.9520201 0.9697280 0.9902949 1.0423218 1.1300583 1.1712032 1.1858992 1.2494747 1.3476504 1.3703481 1.3999301 1.4028570 1.4297016 1.4473485 1.4894193 1.5045450 1.5236443 1.5926258 1.6306720 1.6527859 1.6805354 1.7224096 1.7327023 1.7393842 1.7594536 1.7998363 1.8340774 1.8530663 1.9236318 1.9265426 2.0275858 2.0816073 2.0872287 2.1413238 2.1596352 2.1699975 2.2297524 2.2500621 2.2633865 2.3179434 2.3192768 2.3868010 2.3941262 2.4054970 2.4413871 2.4461361 2.5037074 2.5419037 2.5876785 2.6192297 2.6262798 2.6384371 2.6386654 2.6726574 2.6940335 2.7564486 2.8030496 2.8317330 2.8387447 2.9102310 2.9571312 2.9704283 2.9986029 3.0345806 3.0501937 3.1381044 3.1440785 3.2080550 3.3040442 3.3069454 3.3445443 3.3711347 3.3831736 3.4151264 3.4260586 3.4464740 3.4752688 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1251 allocate HS 11.9 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1251 128 allocate hpanel 1.2 MB dimensions 1251 128 allocate spanelus 1.2 MB dimensions 1251 128 allocate slen 1.2 MB dimensions 1251 128 allocate x2 1.2 MB dimensions 1251 128 allocate legendre 15.9 MB dimensions 1251 13 128 allocate al,bl (row) 0.4 MB dimensions 1251 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1251 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.6 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.4 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1251 4 allocate phsc 0.0 MB dimensions 1251 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.4 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 156 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 6526.054 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 2330.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 2.080 1255.010 Mflops Seclr4(Backtransform (CPU)) : 0.110 554.864 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.3, HORB = 0.0, DIAG = 3.1 K= 0.46429 0.46429 0.27778 138 MATRIX SIZE 1251 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188769 -7.0188768 -7.0133468 -7.0114116 -6.3327612 -6.3082223 -6.3081762 -6.3080894 -6.3080415 -6.3022735 -6.3022734 -6.3016027 -6.3016025 -6.2993854 -6.2993664 -6.2992487 -6.2992353 -6.2906879 -6.2864545 -6.2864545 -3.6383858 -3.6383858 -3.6302953 -2.7575535 -0.7861237 -0.7859931 -0.7847105 -0.4660382 -0.4659082 -0.4641804 -0.4604304 -0.4553151 -0.4550534 -0.4539785 -0.4532058 -0.4529515 -0.4520037 -0.4515931 -0.4512921 -0.4511150 -0.4503792 -0.4502393 -0.4451113 -0.4449351 -0.4402827 -0.4371155 -0.4370209 -0.4366058 -0.4344381 -0.4320023 -0.4318979 -0.4293361 0.1065110 0.1201849 0.1402920 0.2526655 0.2649182 0.2803343 0.3314428 0.4446879 0.5024707 0.5145295 0.5295612 0.5329533 0.5391305 0.5580565 0.5602428 0.6430601 0.6436900 0.6579721 0.6587160 0.6651682 0.6660691 0.6675067 0.6904739 0.8814558 0.9076444 0.9473035 0.9688399 0.9750891 1.0357310 1.1378159 1.2164066 1.2248980 1.2562618 1.3354578 1.3606056 1.3788495 1.4314660 1.4386576 1.4622517 1.4734998 1.5077593 1.5346353 1.6211030 1.6453490 1.6530572 1.6793507 1.7223136 1.7237070 1.7510558 1.7928811 1.8039466 1.8475013 1.8729866 1.8913219 1.8946686 1.9974532 2.0233807 2.0533794 2.0661288 2.0943158 2.1072324 2.1613423 2.2209756 2.2237002 2.3086167 2.3317568 2.3571817 2.4260158 2.4696076 2.4714834 2.5493301 2.5788375 2.5933572 2.5943059 2.6727554 2.6891765 2.7006829 2.7249672 2.7474635 2.7697693 2.8202287 2.8249539 2.8331841 2.8651440 2.8771816 2.9455553 2.9487209 3.0022795 3.0173855 3.0292333 3.0461870 3.0803081 3.0867238 3.2265748 3.2743716 3.2763930 3.2875428 3.3069777 3.3344179 3.3621982 3.4321963 3.4435667 3.4714124 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1255 allocate HS 12.0 MB allocate Z 6.0 MB allocate spanel 1.2 MB dimensions 1255 128 allocate hpanel 1.2 MB dimensions 1255 128 allocate spanelus 1.2 MB dimensions 1255 128 allocate slen 1.2 MB dimensions 1255 128 allocate x2 1.2 MB dimensions 1255 128 allocate legendre 15.9 MB dimensions 1255 13 128 allocate al,bl (row) 0.4 MB dimensions 1255 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1255 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.3 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1255 4 allocate phsc 0.0 MB dimensions 1255 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.4 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5490.712 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.840 2353.162 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.970 1337.838 Mflops Seclr4(Backtransform (CPU)) : 0.100 622.135 Mflops TIME HAMILT (CPU) = 1.4, HNS = 1.2, HORB = 0.0, DIAG = 3.0 K= 0.46429 0.46429 0.38889 139 MATRIX SIZE 1255 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -7.0192338 -7.0188770 -7.0188769 -7.0133468 -7.0114116 -6.3327612 -6.3082224 -6.3081760 -6.3080895 -6.3080415 -6.3022735 -6.3022734 -6.3016028 -6.3016028 -6.2993853 -6.2993664 -6.2992488 -6.2992354 -6.2906879 -6.2864545 -6.2864545 -3.6383858 -3.6383858 -3.6302954 -2.7575538 -0.7860897 -0.7859595 -0.7847669 -0.4660643 -0.4659398 -0.4638016 -0.4587876 -0.4551540 -0.4548839 -0.4535612 -0.4535469 -0.4533119 -0.4521121 -0.4519782 -0.4513161 -0.4511451 -0.4506836 -0.4505352 -0.4469933 -0.4458052 -0.4403105 -0.4365113 -0.4356442 -0.4355608 -0.4342573 -0.4329827 -0.4328917 -0.4290821 0.1068615 0.1167890 0.1416462 0.2635597 0.2718747 0.2984196 0.3101306 0.4088393 0.5022942 0.5256016 0.5386415 0.5391800 0.5465595 0.5535748 0.5581254 0.6409964 0.6419670 0.6591277 0.6645060 0.6648999 0.6677415 0.6697435 0.6977567 0.8634057 0.8842039 0.9159801 0.9499781 0.9684338 1.1052797 1.1404233 1.2455523 1.2467832 1.2638092 1.3029703 1.3346164 1.3582354 1.4249886 1.4440315 1.4810985 1.5138735 1.5238047 1.5464738 1.6441465 1.6522458 1.6574308 1.6743359 1.7238285 1.7443473 1.7751764 1.7955938 1.8285447 1.8318968 1.8559177 1.8997119 1.9080395 1.9295421 1.9531823 1.9638792 2.0275467 2.0658545 2.1089221 2.1204958 2.1509265 2.1757199 2.3296282 2.3797350 2.3939041 2.4427617 2.5119315 2.5462260 2.5505927 2.5770831 2.6285582 2.6631650 2.6801936 2.7029987 2.7622287 2.7651997 2.7971453 2.8059871 2.8620236 2.8684775 2.8949972 2.8993680 2.9112165 2.9471493 2.9620087 2.9751659 2.9758687 3.0117082 3.0481364 3.0562003 3.0653509 3.1465002 3.1775501 3.2065268 3.2123645 3.2260496 3.2906430 3.2933229 3.3543672 3.3698177 3.4004436 3.4131379 3.4870760 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** Matrix size 1271 allocate HS 12.3 MB allocate Z 6.2 MB allocate spanel 1.2 MB dimensions 1271 128 allocate hpanel 1.2 MB dimensions 1271 128 allocate spanelus 1.2 MB dimensions 1271 128 allocate slen 1.2 MB dimensions 1271 128 allocate x2 1.2 MB dimensions 1271 128 allocate legendre 16.1 MB dimensions 1271 13 128 allocate al,bl (row) 0.4 MB dimensions 1271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 1.2 MB dimensions 15 1271 4 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 1.1 number of local orbitals, nlo (hamilt) 123 allocate YL 1.2 MB dimensions 15 1271 4 allocate phsc 0.0 MB dimensions 1271 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.5 Time for vector2 (hns) : 0.3 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 158 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 5703.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.880 2333.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.710 1600.956 Mflops Seclr4(Backtransform (CPU)) : 0.110 580.090 Mflops TIME HAMILT (CPU) = 1.3, HNS = 1.3, HORB = 0.0, DIAG = 2.8 K= 0.46429 0.46429 0.50000 140 MATRIX SIZE 1271 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -7.0192342 -7.0188770 -7.0188769 -7.0133468 -7.0114116 -6.3327612 -6.3082225 -6.3081759 -6.3080898 -6.3080416 -6.3022740 -6.3022731 -6.3016037 -6.3016033 -6.2993853 -6.2993665 -6.2992488 -6.2992356 -6.2906884 -6.2864545 -6.2864545 -3.6383858 -3.6383858 -3.6302955 -2.7575539 -0.7860762 -0.7859461 -0.7847890 -0.4660824 -0.4659583 -0.4636397 -0.4579685 -0.4550678 -0.4547867 -0.4537194 -0.4534914 -0.4533573 -0.4523191 -0.4519730 -0.4513989 -0.4512185 -0.4507301 -0.4505700 -0.4479706 -0.4461096 -0.4403338 -0.4364789 -0.4343885 -0.4341598 -0.4341591 -0.4341260 -0.4341095 -0.4289870 0.1068516 0.1155161 0.1424829 0.2692534 0.2745766 0.2992133 0.3113565 0.3912068 0.5022250 0.5272331 0.5444557 0.5452790 0.5453320 0.5490223 0.5597121 0.6400262 0.6411898 0.6592979 0.6642448 0.6648191 0.6678670 0.6735626 0.7046105 0.8578547 0.8759493 0.8911472 0.9496270 0.9682936 1.1403682 1.1640932 1.2185384 1.2537433 1.2676518 1.2806185 1.3427320 1.3434630 1.4296290 1.4482851 1.4885911 1.5201806 1.5356513 1.5527451 1.6488218 1.6572425 1.6591057 1.6661150 1.7432589 1.7696890 1.7715154 1.8277160 1.8297013 1.8365011 1.8498803 1.8507030 1.8881994 1.9088699 1.9395487 1.9407154 2.0255518 2.0643100 2.0913267 2.1085888 2.1197845 2.1520925 2.3375337 2.4099835 2.4259548 2.4811648 2.4942268 2.5561098 2.5647824 2.5800704 2.5886912 2.6703686 2.7025153 2.7563003 2.7806156 2.8035546 2.8056129 2.8243722 2.8344648 2.8505984 2.8728004 2.9222506 2.9255558 2.9712912 2.9897261 3.0028684 3.0084605 3.0186695 3.0643560 3.0644897 3.0984580 3.1020723 3.1420321 3.1459412 3.1684054 3.1986718 3.2012934 3.2756890 3.2859424 3.3693983 3.3766653 3.3811476 3.4530202 0 EIGENVALUES BELOW THE ENERGY -12.00000 ******************************************************** NUMBER OF K-POINTS: 140 ===> TOTAL CPU TIME: 6.2 (INIT = 0.8 + K-POINTS = 5.4) > SUM OF WALL CLOCK TIMES: 2.3 (INIT = 1.1 + K-POINTS = 1.2) Maximum WALL clock time: 254.878042221069 Maximum CPU time: 1155.54000000000