blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24099 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446482 -3.2397223 -3.2397084 -3.2142401 -3.2142250 -1.9877112 -1.9874707 -1.9839135 -1.9835763 -1.9834300 -1.9834222 -1.9815930 -1.9813833 -1.9779577 -1.9779003 -1.9776865 -1.9774944 -1.9771836 -1.9770470 -1.9768517 -1.9766460 -1.9748288 -1.9744783 -1.9733033 -1.9728980 -0.4161606 -0.2951394 -0.1439920 -0.1330949 0.1661342 0.2669898 0.2696212 0.3690946 0.3981462 0.5028632 0.5133764 0.5263389 0.5457699 0.5464343 0.5837040 0.6079440 0.6080482 0.6114423 0.7532821 0.8238869 0.8297680 0.9143602 0.9413711 0.9499137 1.0992826 1.1176500 1.2520116 1.2610407 1.3064588 1.3641426 1.4054144 1.4750334 1.5008147 1.5191441 1.5781157 1.5950320 1.6204612 1.6933723 1.7131078 1.7206896 1.7651818 1.7948858 1.8178671 1.8210084 1.8678693 1.9708765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23986 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446482 -3.2397223 -3.2397083 -3.2142401 -3.2142250 -1.9877115 -1.9874704 -1.9839141 -1.9835757 -1.9834298 -1.9834222 -1.9815934 -1.9813830 -1.9779580 -1.9779001 -1.9776870 -1.9774939 -1.9771836 -1.9770464 -1.9768524 -1.9766463 -1.9748296 -1.9744778 -1.9733034 -1.9728973 -0.4163038 -0.2948105 -0.1441373 -0.1331305 0.1661349 0.2666631 0.2700828 0.3687904 0.3982069 0.5025802 0.5133229 0.5264536 0.5457624 0.5464304 0.5836314 0.6079569 0.6080620 0.6114732 0.7531843 0.8243279 0.8295730 0.9148811 0.9416953 0.9501274 1.0992595 1.1176778 1.2513066 1.2609216 1.3062486 1.3646114 1.4054091 1.4748778 1.5008753 1.5193319 1.5779696 1.5948897 1.6202521 1.6928944 1.7127764 1.7211683 1.7646203 1.7947221 1.8175407 1.8212997 1.8673838 1.9705634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23874 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142402 -3.2142249 -1.9877118 -1.9874701 -1.9839146 -1.9835751 -1.9834297 -1.9834222 -1.9815938 -1.9813827 -1.9779584 -1.9778998 -1.9776874 -1.9774934 -1.9771835 -1.9770458 -1.9768532 -1.9766466 -1.9748305 -1.9744772 -1.9733035 -1.9728966 -0.4164464 -0.2944818 -0.1442833 -0.1331660 0.1661359 0.2663379 0.2705452 0.3684866 0.3982670 0.5022936 0.5132696 0.5265675 0.5457550 0.5464265 0.5835601 0.6079699 0.6080759 0.6115042 0.7530872 0.8247728 0.8293787 0.9154015 0.9420180 0.9503403 1.0992366 1.1177054 1.2505940 1.2608030 1.3060409 1.3650816 1.4054091 1.4747231 1.5009349 1.5195196 1.5778209 1.5947475 1.6200464 1.6924151 1.7124474 1.7216480 1.7640583 1.7945514 1.8172206 1.8215913 1.8668997 1.9702508 1.9999490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23761 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252537 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142402 -3.2142249 -1.9877121 -1.9874699 -1.9839152 -1.9835745 -1.9834295 -1.9834221 -1.9815941 -1.9813824 -1.9779587 -1.9778995 -1.9776879 -1.9774929 -1.9771834 -1.9770452 -1.9768540 -1.9766469 -1.9748314 -1.9744767 -1.9733037 -1.9728958 -0.4165883 -0.2941532 -0.1444297 -0.1332015 0.1661374 0.2660143 0.2710083 0.3681833 0.3983265 0.5020033 0.5132165 0.5266806 0.5457476 0.5464226 0.5834902 0.6079828 0.6080898 0.6115352 0.7529908 0.8252216 0.8291851 0.9159214 0.9423390 0.9505525 1.0992139 1.1177329 1.2498740 1.2606849 1.3058356 1.3655532 1.4054141 1.4745694 1.5009936 1.5197071 1.5776700 1.5946054 1.6198440 1.6919345 1.7121208 1.7221286 1.7634957 1.7943735 1.8169066 1.8218830 1.8664173 1.9699387 1.9993128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23649 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142402 -3.2142249 -1.9877124 -1.9874696 -1.9839158 -1.9835739 -1.9834293 -1.9834221 -1.9815945 -1.9813821 -1.9779590 -1.9778992 -1.9776883 -1.9774924 -1.9771834 -1.9770446 -1.9768547 -1.9766472 -1.9748323 -1.9744761 -1.9733038 -1.9728951 -0.4167296 -0.2938248 -0.1445767 -0.1332369 0.1661392 0.2656923 0.2714721 0.3678804 0.3983853 0.5017095 0.5131636 0.5267929 0.5457402 0.5464187 0.5834216 0.6079957 0.6081037 0.6115661 0.7528952 0.8256743 0.8289923 0.9164408 0.9426585 0.9507639 1.0991914 1.1177603 1.2491468 1.2605673 1.3056328 1.3660262 1.4054241 1.4744168 1.5010511 1.5198945 1.5775167 1.5944633 1.6196447 1.6914527 1.7117967 1.7226100 1.7629327 1.7941886 1.8165989 1.8221749 1.8659364 1.9696271 1.9986691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23536 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397083 -3.2142403 -3.2142248 -1.9877127 -1.9874693 -1.9839164 -1.9835733 -1.9834292 -1.9834221 -1.9815949 -1.9813818 -1.9779593 -1.9778990 -1.9776887 -1.9774919 -1.9771833 -1.9770440 -1.9768555 -1.9766475 -1.9748331 -1.9744756 -1.9733039 -1.9728944 -0.4168702 -0.2934966 -0.1447243 -0.1332722 0.1661413 0.2653719 0.2719366 0.3675780 0.3984434 0.5014123 0.5131108 0.5269042 0.5457328 0.5464148 0.5833543 0.6080087 0.6081176 0.6115971 0.7528002 0.8261308 0.8288001 0.9169596 0.9429764 0.9509745 1.0991690 1.1177876 1.2484125 1.2604503 1.3054325 1.3665006 1.4054391 1.4742652 1.5011076 1.5200818 1.5773613 1.5943213 1.6194486 1.6909697 1.7114751 1.7230924 1.7623693 1.7939966 1.8162975 1.8224670 1.8654571 1.9693160 1.9980185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23423 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397082 -3.2142403 -3.2142248 -1.9877129 -1.9874690 -1.9839169 -1.9835727 -1.9834290 -1.9834220 -1.9815952 -1.9813815 -1.9779596 -1.9778987 -1.9776892 -1.9774914 -1.9771832 -1.9770435 -1.9768562 -1.9766478 -1.9748340 -1.9744751 -1.9733040 -1.9728937 -0.4170102 -0.2931685 -0.1448723 -0.1333075 0.1661439 0.2650530 0.2724019 0.3672761 0.3985008 0.5011115 0.5130583 0.5270147 0.5457254 0.5464109 0.5832884 0.6080216 0.6081316 0.6116280 0.7527061 0.8265910 0.8286087 0.9174779 0.9432926 0.9511844 1.0991469 1.1178147 1.2476711 1.2603337 1.3052345 1.3669764 1.4054589 1.4741146 1.5011629 1.5202688 1.5772037 1.5941794 1.6192556 1.6904858 1.7111558 1.7235756 1.7618053 1.7937976 1.8160023 1.8227590 1.8649794 1.9690054 1.9973616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23311 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446567 -3.2446481 -3.2397224 -3.2397082 -3.2142403 -3.2142248 -1.9877132 -1.9874687 -1.9839175 -1.9835721 -1.9834288 -1.9834220 -1.9815956 -1.9813812 -1.9779599 -1.9778984 -1.9776896 -1.9774909 -1.9771831 -1.9770429 -1.9768570 -1.9766481 -1.9748349 -1.9744745 -1.9733041 -1.9728930 -0.4171496 -0.2928406 -0.1450209 -0.1333426 0.1661468 0.2647358 0.2728678 0.3669747 0.3985576 0.5008074 0.5130059 0.5271242 0.5457180 0.5464070 0.5832237 0.6080345 0.6081457 0.6116589 0.7526126 0.8270551 0.8284180 0.9179957 0.9436073 0.9513935 1.0991250 1.1178417 1.2469229 1.2602176 1.3050389 1.3674535 1.4054834 1.4739650 1.5012170 1.5204556 1.5770443 1.5940375 1.6190656 1.6900008 1.7108390 1.7240597 1.7612409 1.7935915 1.8157135 1.8230512 1.8645032 1.9686952 1.9966988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23198 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397082 -3.2142403 -3.2142248 -1.9877135 -1.9874685 -1.9839181 -1.9835715 -1.9834286 -1.9834219 -1.9815959 -1.9813809 -1.9779603 -1.9778981 -1.9776900 -1.9774904 -1.9771830 -1.9770423 -1.9768577 -1.9766485 -1.9748357 -1.9744740 -1.9733042 -1.9728923 -0.4172883 -0.2925130 -0.1451700 -0.1333778 0.1661500 0.2644202 0.2733345 0.3666737 0.3986138 0.5005000 0.5129537 0.5272328 0.5457106 0.5464031 0.5831604 0.6080474 0.6081597 0.6116899 0.7525199 0.8275229 0.8282280 0.9185128 0.9439204 0.9516018 1.0991032 1.1178686 1.2461679 1.2601021 1.3048457 1.3679320 1.4055126 1.4738165 1.5012699 1.5206422 1.5768830 1.5938957 1.6188786 1.6895150 1.7105247 1.7245448 1.7606761 1.7933784 1.8154309 1.8233433 1.8640287 1.9683856 1.9960307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23086 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397082 -3.2142404 -3.2142247 -1.9877138 -1.9874682 -1.9839186 -1.9835709 -1.9834285 -1.9834219 -1.9815963 -1.9813807 -1.9779606 -1.9778979 -1.9776905 -1.9774900 -1.9771829 -1.9770417 -1.9768585 -1.9766488 -1.9748366 -1.9744734 -1.9733042 -1.9728916 -0.4174263 -0.2921855 -0.1453197 -0.1334128 0.1661536 0.2641063 0.2738018 0.3663732 0.3986693 0.5001893 0.5129017 0.5273405 0.5457032 0.5463993 0.5830984 0.6080603 0.6081738 0.6117208 0.7524278 0.8279944 0.8280388 0.9190294 0.9442319 0.9518093 1.0990817 1.1178954 1.2454063 1.2599871 1.3046548 1.3684118 1.4055463 1.4736691 1.5013216 1.5208285 1.5767199 1.5937540 1.6186944 1.6890284 1.7102127 1.7250307 1.7601108 1.7931584 1.8151545 1.8236354 1.8635557 1.9680764 1.9953576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.107 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22973 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397082 -3.2142404 -3.2142247 -1.9877141 -1.9874679 -1.9839192 -1.9835703 -1.9834283 -1.9834219 -1.9815967 -1.9813804 -1.9779609 -1.9778976 -1.9776909 -1.9774895 -1.9771829 -1.9770412 -1.9768592 -1.9766491 -1.9748374 -1.9744729 -1.9733043 -1.9728909 -0.4175637 -0.2918582 -0.1454698 -0.1334478 0.1661575 0.2637940 0.2742699 0.3660733 0.3987241 0.4998753 0.5128498 0.5274471 0.5456958 0.5463954 0.5830377 0.6080732 0.6081879 0.6117517 0.7523365 0.8278503 0.8284696 0.9195454 0.9445418 0.9520160 1.0990604 1.1179220 1.2446382 1.2598726 1.3044662 1.3688930 1.4055844 1.4735227 1.5013719 1.5210146 1.5765553 1.5936123 1.6185130 1.6885411 1.7099032 1.7255175 1.7595451 1.7929314 1.8148845 1.8239274 1.8630844 1.9677676 1.9946800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22860 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252536 -3.2446568 -3.2446481 -3.2397225 -3.2397081 -3.2142404 -3.2142247 -1.9877143 -1.9874676 -1.9839198 -1.9835697 -1.9834281 -1.9834218 -1.9815970 -1.9813801 -1.9779612 -1.9778973 -1.9776913 -1.9774890 -1.9771828 -1.9770406 -1.9768599 -1.9766494 -1.9748383 -1.9744724 -1.9733044 -1.9728902 -0.4177005 -0.2915311 -0.1456205 -0.1334827 0.1661617 0.2634833 0.2747386 0.3657738 0.3987783 0.4995582 0.5127982 0.5275527 0.5456885 0.5463916 0.5829782 0.6080861 0.6082021 0.6117825 0.7522459 0.8276625 0.8289485 0.9200607 0.9448500 0.9522219 1.0990392 1.1179485 1.2438638 1.2597586 1.3042799 1.3693754 1.4056269 1.4733774 1.5014210 1.5212003 1.5763891 1.5934707 1.6183343 1.6880531 1.7095961 1.7260051 1.7589790 1.7926975 1.8146208 1.8242193 1.8626146 1.9674592 1.9939981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22748 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446566 -3.2446480 -3.2397225 -3.2397070 -3.2142401 -3.2142238 -1.9877074 -1.9874509 -1.9839105 -1.9835625 -1.9834215 -1.9834167 -1.9815891 -1.9813688 -1.9779566 -1.9778783 -1.9776904 -1.9774840 -1.9771826 -1.9770396 -1.9768554 -1.9765853 -1.9748390 -1.9744709 -1.9732744 -1.9728854 -0.4178366 -0.2912043 -0.1457716 -0.1335173 0.1661663 0.2631750 0.2752081 0.3654762 0.3988321 0.4992381 0.5127468 0.5276576 0.5456838 0.5463885 0.5829222 0.6081001 0.6082162 0.6118138 0.7521693 0.8274757 0.8294320 0.9205758 0.9451567 0.9524272 1.0990184 1.1179764 1.2430834 1.2596451 1.3040959 1.3698593 1.4056739 1.4732336 1.5014686 1.5213862 1.5762218 1.5933294 1.6181588 1.6875649 1.7092915 1.7264938 1.7584138 1.7924568 1.8143640 1.8245114 1.8621473 1.9671514 1.9933123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22635 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446566 -3.2446480 -3.2397225 -3.2397070 -3.2142401 -3.2142238 -1.9877077 -1.9874506 -1.9839111 -1.9835619 -1.9834213 -1.9834167 -1.9815894 -1.9813685 -1.9779570 -1.9778781 -1.9776908 -1.9774835 -1.9771825 -1.9770391 -1.9768562 -1.9765857 -1.9748399 -1.9744703 -1.9732747 -1.9728847 -0.4179720 -0.2908776 -0.1459233 -0.1335521 0.1661712 0.2628676 0.2756782 0.3651777 0.3988850 0.4989147 0.5126955 0.5277612 0.5456764 0.5463847 0.5828653 0.6081129 0.6082304 0.6118447 0.7520801 0.8272894 0.8299181 0.9210898 0.9454618 0.9526315 1.0989976 1.1180026 1.2422966 1.2595322 1.3039140 1.3703442 1.4057249 1.4730905 1.5015148 1.5215713 1.5760530 1.5931880 1.6179854 1.6870758 1.7089893 1.7269832 1.7578469 1.7922092 1.8141128 1.8248030 1.8616807 1.9668438 1.9926229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22523 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252535 -3.2446567 -3.2446480 -3.2397226 -3.2397070 -3.2142401 -3.2142238 -1.9877079 -1.9874503 -1.9839117 -1.9835614 -1.9834212 -1.9834166 -1.9815897 -1.9813682 -1.9779573 -1.9778778 -1.9776913 -1.9774831 -1.9771824 -1.9770385 -1.9768569 -1.9765860 -1.9748407 -1.9744698 -1.9732749 -1.9728840 -0.4181069 -0.2905512 -0.1460754 -0.1335867 0.1661763 0.2625620 0.2761490 0.3648798 0.3989373 0.4985882 0.5126445 0.5278638 0.5456691 0.5463808 0.5828097 0.6081258 0.6082447 0.6118755 0.7519915 0.8271038 0.8304078 0.9216032 0.9457653 0.9528351 1.0989770 1.1180287 1.2415039 1.2594197 1.3037343 1.3708304 1.4057800 1.4729485 1.5015596 1.5217561 1.5758829 1.5930466 1.6178146 1.6865863 1.7086895 1.7274735 1.7572796 1.7919549 1.8138680 1.8250944 1.8612158 1.9665366 1.9919302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22410 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446480 -3.2397226 -3.2397070 -3.2142401 -3.2142238 -1.9877082 -1.9874500 -1.9839123 -1.9835608 -1.9834210 -1.9834166 -1.9815901 -1.9813680 -1.9779576 -1.9778776 -1.9776917 -1.9774826 -1.9771823 -1.9770379 -1.9768576 -1.9765864 -1.9748415 -1.9744692 -1.9732751 -1.9728834 -0.4182410 -0.2902251 -0.1462281 -0.1336213 0.1661817 0.2622579 0.2766205 0.3645824 0.3989889 0.4982587 0.5125936 0.5279653 0.5456617 0.5463770 0.5827554 0.6081386 0.6082589 0.6119063 0.7519037 0.8269190 0.8309011 0.9221160 0.9460671 0.9530378 1.0989566 1.1180547 1.2407054 1.2593078 1.3035568 1.3713179 1.4058391 1.4728076 1.5016028 1.5219405 1.5757117 1.5929053 1.6176462 1.6860964 1.7083921 1.7279647 1.7567120 1.7916937 1.8136295 1.8253855 1.8607526 1.9662296 1.9912344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22297 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397070 -3.2142402 -3.2142237 -1.9877084 -1.9874497 -1.9839129 -1.9835602 -1.9834209 -1.9834166 -1.9815904 -1.9813677 -1.9779579 -1.9778773 -1.9776921 -1.9774821 -1.9771822 -1.9770374 -1.9768584 -1.9765867 -1.9748424 -1.9744687 -1.9732753 -1.9728827 -0.4183745 -0.2898991 -0.1463812 -0.1336558 0.1661874 0.2619556 0.2770927 0.3642855 0.3990398 0.4979262 0.5125429 0.5280657 0.5456544 0.5463732 0.5827024 0.6081514 0.6082732 0.6119370 0.7518166 0.8267349 0.8313979 0.9226280 0.9463674 0.9532397 1.0989364 1.1180805 1.2399012 1.2591964 1.3033813 1.3718065 1.4059022 1.4726678 1.5016446 1.5221245 1.5755397 1.5927642 1.6174802 1.6856063 1.7080971 1.7284568 1.7561440 1.7914259 1.8133972 1.8256764 1.8602910 1.9659230 1.9905357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22185 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397069 -3.2142402 -3.2142237 -1.9877087 -1.9874494 -1.9839135 -1.9835597 -1.9834208 -1.9834165 -1.9815908 -1.9813674 -1.9779582 -1.9778771 -1.9776925 -1.9774816 -1.9771821 -1.9770368 -1.9768591 -1.9765871 -1.9748432 -1.9744682 -1.9732756 -1.9728820 -0.4185074 -0.2895734 -0.1465349 -0.1336902 0.1661934 0.2616550 0.2775655 0.3639891 0.3990901 0.4975908 0.5124924 0.5281651 0.5456471 0.5463694 0.5826506 0.6081642 0.6082875 0.6119678 0.7517301 0.8265515 0.8318981 0.9231393 0.9466660 0.9534408 1.0989165 1.1181063 1.2390915 1.2590855 1.3032080 1.3722963 1.4059692 1.4725292 1.5016847 1.5223081 1.5753667 1.5926231 1.6173166 1.6851159 1.7078046 1.7289497 1.7555756 1.7911515 1.8131713 1.8259670 1.8598310 1.9656166 1.9898343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22072 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397069 -3.2142402 -3.2142237 -1.9877089 -1.9874491 -1.9839141 -1.9835591 -1.9834206 -1.9834165 -1.9815911 -1.9813672 -1.9779585 -1.9778768 -1.9776929 -1.9774812 -1.9771820 -1.9770363 -1.9768598 -1.9765874 -1.9748440 -1.9744676 -1.9732758 -1.9728813 -0.4186396 -0.2892480 -0.1466890 -0.1337246 0.1661997 0.2613561 0.2780390 0.3636934 0.3991398 0.4972524 0.5124421 0.5282634 0.5456398 0.5463656 0.5826001 0.6081770 0.6083018 0.6119985 0.7516443 0.8263689 0.8324019 0.9236499 0.9469630 0.9536411 1.0988966 1.1181319 1.2382763 1.2589752 1.3030366 1.3727873 1.4060399 1.4723917 1.5017233 1.5224912 1.5751930 1.5924820 1.6171552 1.6846254 1.7075145 1.7294435 1.7550070 1.7908705 1.8129516 1.8262572 1.8593726 1.9653105 1.9891305 1.9997511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.21959 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252535 -3.2446567 -3.2446479 -3.2397226 -3.2397069 -3.2142403 -3.2142237 -1.9877092 -1.9874489 -1.9839146 -1.9835586 -1.9834205 -1.9834165 -1.9815914 -1.9813669 -1.9779588 -1.9778766 -1.9776934 -1.9774807 -1.9771819 -1.9770357 -1.9768605 -1.9765878 -1.9748449 -1.9744671 -1.9732760 -1.9728806 -0.4187712 -0.2889229 -0.1468435 -0.1337588 0.1662062 0.2610589 0.2785131 0.3633981 0.3991888 0.4969112 0.5123921 0.5283606 0.5456325 0.5463618 0.5825507 0.6081898 0.6083161 0.6120292 0.7515592 0.8261871 0.8329091 0.9241598 0.9472585 0.9538405 1.0988770 1.1181573 1.2374558 1.2588654 1.3028672 1.3732794 1.4061144 1.4722554 1.5017602 1.5226739 1.5750187 1.5923411 1.6169961 1.6841348 1.7072267 1.7299381 1.7544380 1.7905829 1.8127382 1.8265471 1.8589160 1.9650046 1.9884244 1.9990713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21847 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397069 -3.2142403 -3.2142236 -1.9877094 -1.9874486 -1.9839152 -1.9835580 -1.9834203 -1.9834165 -1.9815918 -1.9813667 -1.9779591 -1.9778763 -1.9776938 -1.9774802 -1.9771818 -1.9770352 -1.9768612 -1.9765882 -1.9748457 -1.9744666 -1.9732762 -1.9728800 -0.4189021 -0.2885980 -0.1469986 -0.1337930 0.1662129 0.2607634 0.2789879 0.3631034 0.3992372 0.4965671 0.5123422 0.5284568 0.5456252 0.5463580 0.5825026 0.6082026 0.6083305 0.6120599 0.7514748 0.8260060 0.8334197 0.9246688 0.9475523 0.9540392 1.0988576 1.1181827 1.2366302 1.2587561 1.3026998 1.3737727 1.4061925 1.4721202 1.5017954 1.5228561 1.5748439 1.5922003 1.6168390 1.6836441 1.7069414 1.7304336 1.7538688 1.7902888 1.8125311 1.8268366 1.8584609 1.9646989 1.9877161 1.9983925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21734 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397069 -3.2142403 -3.2142236 -1.9877097 -1.9874483 -1.9839158 -1.9835575 -1.9834202 -1.9834164 -1.9815921 -1.9813664 -1.9779594 -1.9778761 -1.9776942 -1.9774798 -1.9771817 -1.9770346 -1.9768619 -1.9765885 -1.9748465 -1.9744660 -1.9732764 -1.9728793 -0.4190323 -0.2882733 -0.1471541 -0.1338270 0.1662199 0.2604696 0.2794634 0.3628093 0.3992849 0.4962203 0.5122925 0.5285518 0.5456180 0.5463542 0.5824558 0.6082153 0.6083448 0.6120905 0.7513910 0.8258256 0.8339336 0.9251772 0.9478444 0.9542370 1.0988384 1.1182079 1.2357995 1.2586473 1.3025342 1.3742671 1.4062741 1.4719862 1.5018288 1.5230378 1.5746687 1.5920595 1.6166841 1.6831535 1.7066585 1.7309300 1.7532993 1.7899883 1.8123302 1.8271257 1.8580076 1.9643933 1.9870059 1.9977149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.21622 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142403 -3.2142236 -1.9877099 -1.9874480 -1.9839164 -1.9835570 -1.9834200 -1.9834164 -1.9815924 -1.9813661 -1.9779597 -1.9778759 -1.9776946 -1.9774793 -1.9771816 -1.9770341 -1.9768626 -1.9765889 -1.9748473 -1.9744655 -1.9732766 -1.9728786 -0.4191620 -0.2879490 -0.1473101 -0.1338610 0.1662272 0.2601776 0.2799395 0.3625158 0.3993320 0.4958707 0.5122430 0.5286458 0.5456107 0.5463504 0.5824101 0.6082281 0.6083592 0.6121211 0.7513079 0.8256460 0.8344509 0.9256847 0.9481350 0.9544340 1.0988194 1.1182330 1.2349639 1.2585391 1.3023706 1.3747626 1.4063592 1.4718534 1.5018605 1.5232190 1.5744932 1.5919189 1.6165312 1.6826630 1.7063779 1.7314273 1.7527295 1.7896815 1.8121356 1.8274144 1.8575559 1.9640878 1.9862939 1.9970383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21509 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252612 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142404 -3.2142236 -1.9877102 -1.9874477 -1.9839169 -1.9835564 -1.9834199 -1.9834164 -1.9815927 -1.9813659 -1.9779601 -1.9778756 -1.9776950 -1.9774788 -1.9771815 -1.9770335 -1.9768633 -1.9765892 -1.9748481 -1.9744650 -1.9732768 -1.9728780 -0.4192909 -0.2876249 -0.1474665 -0.1338949 0.1662346 0.2598873 0.2804163 0.3622229 0.3993785 0.4955184 0.5121937 0.5287387 0.5456035 0.5463466 0.5823656 0.6082408 0.6083736 0.6121516 0.7512255 0.8254672 0.8349716 0.9261914 0.9484240 0.9546301 1.0988005 1.1182579 1.2341235 1.2584314 1.3022087 1.3752591 1.4064478 1.4717218 1.5018904 1.5233996 1.5743175 1.5917783 1.6163802 1.6821726 1.7060998 1.7319253 1.7521596 1.7893683 1.8119472 1.8277026 1.8571059 1.9637824 1.9855802 1.9963630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.21396 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142404 -3.2142235 -1.9877104 -1.9874474 -1.9839175 -1.9835559 -1.9834197 -1.9834163 -1.9815931 -1.9813656 -1.9779604 -1.9778754 -1.9776954 -1.9774784 -1.9771814 -1.9770330 -1.9768640 -1.9765896 -1.9748489 -1.9744644 -1.9732770 -1.9728773 -0.4194192 -0.2873012 -0.1476234 -0.1339287 0.1662423 0.2595987 0.2808937 0.3619305 0.3994243 0.4951634 0.5121446 0.5288305 0.5455963 0.5463429 0.5823223 0.6082535 0.6083880 0.6121822 0.7511437 0.8252891 0.8354955 0.9266973 0.9487113 0.9548255 1.0987819 1.1182827 1.2332784 1.2583242 1.3020487 1.3757567 1.4065397 1.4715915 1.5019185 1.5235796 1.5741417 1.5916379 1.6162312 1.6816825 1.7058241 1.7324243 1.7515894 1.7890489 1.8117650 1.8279903 1.8566575 1.9634770 1.9848649 1.9956891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21284 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446567 -3.2446479 -3.2397227 -3.2397068 -3.2142404 -3.2142235 -1.9877107 -1.9874471 -1.9839181 -1.9835553 -1.9834196 -1.9834163 -1.9815934 -1.9813654 -1.9779607 -1.9778751 -1.9776958 -1.9774779 -1.9771812 -1.9770324 -1.9768647 -1.9765900 -1.9748497 -1.9744639 -1.9732772 -1.9728766 -0.4195469 -0.2869777 -0.1477808 -0.1339624 0.1662502 0.2593120 0.2813717 0.3616388 0.3994695 0.4948058 0.5120958 0.5289213 0.5455891 0.5463391 0.5822801 0.6082662 0.6084025 0.6122127 0.7510626 0.8251118 0.8360226 0.9272024 0.9489970 0.9550199 1.0987634 1.1183074 1.2324288 1.2582175 1.3018903 1.3762554 1.4066349 1.4714623 1.5019446 1.5237591 1.5739659 1.5914976 1.6160840 1.6811926 1.7055507 1.7329241 1.7510190 1.7887233 1.8115891 1.8282775 1.8562109 1.9631716 1.9841482 1.9950165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21171 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446568 -3.2446479 -3.2397228 -3.2397068 -3.2142404 -3.2142235 -1.9877109 -1.9874469 -1.9839186 -1.9835548 -1.9834195 -1.9834163 -1.9815937 -1.9813651 -1.9779610 -1.9778749 -1.9776962 -1.9774775 -1.9771811 -1.9770319 -1.9768654 -1.9765903 -1.9748505 -1.9744634 -1.9732774 -1.9728760 -0.4196739 -0.2866545 -0.1479385 -0.1339960 0.1662583 0.2590269 0.2818503 0.3613476 0.3995140 0.4944455 0.5120471 0.5290109 0.5455819 0.5463354 0.5822391 0.6082788 0.6084169 0.6122431 0.7509821 0.8249353 0.8365530 0.9277066 0.9492811 0.9552136 1.0987451 1.1183320 1.2315747 1.2581114 1.3017337 1.3767550 1.4067332 1.4713344 1.5019689 1.5239379 1.5737902 1.5913573 1.6159386 1.6807031 1.7052797 1.7334247 1.7504485 1.7883916 1.8114193 1.8285641 1.8557660 1.9628661 1.9834301 1.9943453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21059 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446568 -3.2446478 -3.2397228 -3.2397068 -3.2142405 -3.2142235 -1.9877112 -1.9874466 -1.9839192 -1.9835543 -1.9834193 -1.9834162 -1.9815940 -1.9813649 -1.9779612 -1.9778746 -1.9776966 -1.9774770 -1.9771810 -1.9770313 -1.9768660 -1.9765907 -1.9748513 -1.9744629 -1.9732776 -1.9728753 -0.4198002 -0.2863317 -0.1480967 -0.1340295 0.1662666 0.2587437 0.2823296 0.3610571 0.3995579 0.4940827 0.5119987 0.5290995 0.5455747 0.5463317 0.5821993 0.6082915 0.6084313 0.6122735 0.7509023 0.8247595 0.8370866 0.9282100 0.9495636 0.9554064 1.0987270 1.1183564 1.2307164 1.2580058 1.3015788 1.3772556 1.4068348 1.4712077 1.5019912 1.5241160 1.5736148 1.5912172 1.6157950 1.6802140 1.7050111 1.7339262 1.7498778 1.7880538 1.8112558 1.8288502 1.8553227 1.9625605 1.9827108 1.9936757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20946 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252534 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142405 -3.2142234 -1.9877114 -1.9874463 -1.9839197 -1.9835537 -1.9834192 -1.9834162 -1.9815943 -1.9813646 -1.9779615 -1.9778744 -1.9776970 -1.9774765 -1.9771809 -1.9770308 -1.9768667 -1.9765911 -1.9748521 -1.9744623 -1.9732778 -1.9728747 -0.4199259 -0.2860092 -0.1482554 -0.1340629 0.1662751 0.2584622 0.2828095 0.3607672 0.3996011 0.4937173 0.5119504 0.5291869 0.5455675 0.5463280 0.5821606 0.6083041 0.6084458 0.6123039 0.7508232 0.8245845 0.8376234 0.9287125 0.9498444 0.9555983 1.0987091 1.1183808 1.2298539 1.2579008 1.3014254 1.3777572 1.4069394 1.4710823 1.5020115 1.5242935 1.5734397 1.5910772 1.6156530 1.6797254 1.7047449 1.7344285 1.7493070 1.7877100 1.8110984 1.8291357 1.8548812 1.9622547 1.9819903 1.9930078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20833 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142405 -3.2142234 -1.9877116 -1.9874460 -1.9839203 -1.9835532 -1.9834190 -1.9834162 -1.9815946 -1.9813643 -1.9779618 -1.9778742 -1.9776974 -1.9774761 -1.9771808 -1.9770303 -1.9768674 -1.9765914 -1.9748529 -1.9744618 -1.9732780 -1.9728740 -0.4200509 -0.2856870 -0.1484144 -0.1340962 0.1662837 0.2581825 0.2832901 0.3604779 0.3996438 0.4933495 0.5119024 0.5292733 0.5455604 0.5463242 0.5821230 0.6083167 0.6084603 0.6123342 0.7507446 0.8244103 0.8381633 0.9292140 0.9501237 0.9557894 1.0986914 1.1184049 1.2289873 1.2577963 1.3012737 1.3782597 1.4070470 1.4709582 1.5020298 1.5244702 1.5732650 1.5909373 1.6155127 1.6792373 1.7044810 1.7349317 1.7487361 1.7873604 1.8109471 1.8294205 1.8544413 1.9619487 1.9812688 1.9923415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20721 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142405 -3.2142234 -1.9877119 -1.9874457 -1.9839208 -1.9835527 -1.9834189 -1.9834161 -1.9815949 -1.9813641 -1.9779621 -1.9778739 -1.9776978 -1.9774756 -1.9771806 -1.9770297 -1.9768680 -1.9765918 -1.9748537 -1.9744613 -1.9732782 -1.9728733 -0.4201753 -0.2853651 -0.1485739 -0.1341294 0.1662926 0.2579046 0.2837712 0.3601892 0.3996857 0.4929791 0.5118546 0.5293587 0.5455532 0.5463205 0.5820866 0.6083293 0.6084748 0.6123645 0.7506667 0.8242368 0.8387063 0.9297147 0.9504013 0.9559797 1.0986739 1.1184290 1.2281168 1.2576923 1.3011235 1.3787632 1.4071575 1.4708353 1.5020460 1.5246462 1.5730908 1.5907975 1.6153740 1.6787497 1.7042195 1.7354357 1.7481651 1.7870049 1.8108020 1.8297048 1.8540032 1.9616424 1.9805463 1.9916770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20608 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142406 -3.2142234 -1.9877121 -1.9874454 -1.9839214 -1.9835522 -1.9834187 -1.9834161 -1.9815952 -1.9813638 -1.9779624 -1.9778737 -1.9776982 -1.9774752 -1.9771805 -1.9770292 -1.9768687 -1.9765922 -1.9748544 -1.9744608 -1.9732784 -1.9728727 -0.4202990 -0.2850436 -0.1487338 -0.1341625 0.1663016 0.2576284 0.2842529 0.3599012 0.3997271 0.4926064 0.5118069 0.5294429 0.5455461 0.5463168 0.5820512 0.6083418 0.6084892 0.6123947 0.7505895 0.8240642 0.8392524 0.9302144 0.9506773 0.9561691 1.0986566 1.1184529 1.2272425 1.2575888 1.3009748 1.3792675 1.4072710 1.4707138 1.5020601 1.5248215 1.5729172 1.5906579 1.6152368 1.6782628 1.7039603 1.7359406 1.7475941 1.7866436 1.8106631 1.8299884 1.8535669 1.9613357 1.9798229 1.9910144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20495 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397228 -3.2397067 -3.2142406 -3.2142233 -1.9877123 -1.9874452 -1.9839219 -1.9835516 -1.9834186 -1.9834161 -1.9815955 -1.9813636 -1.9779627 -1.9778735 -1.9776985 -1.9774747 -1.9771804 -1.9770287 -1.9768694 -1.9765926 -1.9748552 -1.9744603 -1.9732785 -1.9728720 -0.4204221 -0.2847225 -0.1488941 -0.1341955 0.1663107 0.2573541 0.2847353 0.3596139 0.3997678 0.4922312 0.5117595 0.5295261 0.5455390 0.5463132 0.5820169 0.6083543 0.6085037 0.6124249 0.7505129 0.8238923 0.8398015 0.9307132 0.9509517 0.9563576 1.0986394 1.1184767 1.2263644 1.2574859 1.3008276 1.3797728 1.4073872 1.4705935 1.5020721 1.5249960 1.5727443 1.5905184 1.6151012 1.6777766 1.7037035 1.7364462 1.7470230 1.7862766 1.8105302 1.8302713 1.8531322 1.9610286 1.9790986 1.9903538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20383 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252533 -3.2446568 -3.2446478 -3.2397232 -3.2397068 -3.2142407 -3.2142233 -1.9877279 -1.9874663 -1.9839225 -1.9835511 -1.9834247 -1.9834232 -1.9815958 -1.9813633 -1.9779630 -1.9778732 -1.9776989 -1.9774743 -1.9771831 -1.9770381 -1.9769348 -1.9766011 -1.9748567 -1.9744645 -1.9732881 -1.9728809 -0.4205448 -0.2844019 -0.1490550 -0.1342284 0.1663200 0.2570814 0.2852181 0.3593266 0.3998073 0.4918532 0.5117084 0.5296027 0.5455319 0.5463095 0.5819827 0.6083668 0.6085179 0.6124551 0.7504361 0.8237212 0.8403535 0.9312110 0.9512238 0.9565453 1.0986225 1.1185004 1.2254826 1.2573824 1.3006818 1.3802788 1.4075062 1.4704745 1.5020805 1.5251669 1.5725718 1.5903790 1.6149622 1.6772881 1.7034490 1.7369527 1.7464497 1.7859032 1.8103996 1.8305511 1.8526993 1.9607159 1.9783736 1.9896894 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2794.951 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.560 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20270 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252533 -3.2446568 -3.2446478 -3.2397232 -3.2397068 -3.2142407 -3.2142233 -1.9877281 -1.9874660 -1.9839230 -1.9835506 -1.9834245 -1.9834232 -1.9815961 -1.9813631 -1.9779633 -1.9778730 -1.9776993 -1.9774738 -1.9771830 -1.9770378 -1.9769352 -1.9766015 -1.9748575 -1.9744640 -1.9732883 -1.9728803 -0.4206665 -0.2840815 -0.1492161 -0.1342612 0.1663295 0.2568107 0.2857016 0.3590406 0.3998467 0.4914733 0.5116615 0.5296838 0.5455248 0.5463058 0.5819506 0.6083793 0.6085324 0.6124852 0.7503607 0.8235508 0.8409086 0.9317079 0.9514949 0.9567321 1.0986057 1.1185239 1.2245975 1.2572806 1.3005374 1.3807856 1.4076279 1.4703570 1.5020882 1.5253397 1.5724006 1.5902398 1.6148294 1.6768034 1.7031969 1.7374601 1.7458786 1.7855251 1.8102788 1.8308326 1.8522681 1.9604077 1.9776479 1.9890331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20158 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397231 -3.2397068 -3.2142407 -3.2142225 -1.9877213 -1.9874634 -1.9839235 -1.9835501 -1.9834231 -1.9834070 -1.9815964 -1.9813628 -1.9779636 -1.9778728 -1.9776997 -1.9774734 -1.9771828 -1.9770223 -1.9768810 -1.9766006 -1.9748573 -1.9744521 -1.9732863 -1.9728740 -0.4207876 -0.2837614 -0.1493775 -0.1342938 0.1663391 0.2565420 0.2861860 0.3587552 0.3998900 0.4910912 0.5116147 0.5297639 0.5455178 0.5463022 0.5819203 0.6083918 0.6085469 0.6125152 0.7502862 0.8233813 0.8414689 0.9322041 0.9517647 0.9569180 1.0985891 1.1185473 1.2237104 1.2571793 1.3003947 1.3812933 1.4077525 1.4702408 1.5020945 1.5255119 1.5722305 1.5901007 1.6146989 1.6763205 1.7029471 1.7379682 1.7453076 1.7851433 1.8101642 1.8311156 1.8518387 1.9601001 1.9769216 1.9883804 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20045 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446478 -3.2397231 -3.2397068 -3.2142407 -3.2142225 -1.9877215 -1.9874632 -1.9839241 -1.9835496 -1.9834231 -1.9834069 -1.9815967 -1.9813626 -1.9779639 -1.9778725 -1.9777000 -1.9774729 -1.9771827 -1.9770224 -1.9768812 -1.9766010 -1.9748580 -1.9744516 -1.9732864 -1.9728735 -0.4209081 -0.2834418 -0.1495394 -0.1343264 0.1663488 0.2562750 0.2866707 0.3584706 0.3999281 0.4907067 0.5115682 0.5298429 0.5455107 0.5462985 0.5818902 0.6084042 0.6085614 0.6125452 0.7502120 0.8232125 0.8420298 0.9326990 0.9520326 0.9571031 1.0985727 1.1185706 1.2228186 1.2570785 1.3002531 1.3818018 1.4078794 1.4701259 1.5020976 1.5256829 1.5720613 1.5899617 1.6145688 1.6758375 1.7026997 1.7384772 1.7447366 1.7847543 1.8100556 1.8313956 1.8514111 1.9597906 1.9761946 1.9877287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19932 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252613 -5.7252533 -3.2446568 -3.2446477 -3.2397231 -3.2397067 -3.2142407 -3.2142225 -1.9877218 -1.9874629 -1.9839246 -1.9835491 -1.9834231 -1.9834068 -1.9815970 -1.9813623 -1.9779641 -1.9778723 -1.9777004 -1.9774725 -1.9771826 -1.9770225 -1.9768814 -1.9766014 -1.9748588 -1.9744512 -1.9732866 -1.9728729 -0.4210279 -0.2831225 -0.1497017 -0.1343589 0.1663586 0.2560097 0.2871560 0.3581866 0.3999656 0.4903201 0.5115219 0.5299208 0.5455037 0.5462949 0.5818611 0.6084166 0.6085759 0.6125751 0.7501385 0.8230446 0.8425936 0.9331928 0.9522989 0.9572873 1.0985565 1.1185937 1.2219236 1.2569783 1.3001127 1.3823109 1.4080090 1.4700125 1.5020985 1.5258530 1.5718933 1.5898229 1.6144400 1.6753556 1.7024545 1.7389870 1.7441656 1.7843599 1.8099529 1.8316748 1.8509852 1.9594802 1.9754672 1.9870794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19820 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252533 -3.2446569 -3.2446477 -3.2397231 -3.2397067 -3.2142408 -3.2142225 -1.9877220 -1.9874626 -1.9839251 -1.9835486 -1.9834231 -1.9834067 -1.9815973 -1.9813621 -1.9779644 -1.9778721 -1.9777008 -1.9774720 -1.9771824 -1.9770226 -1.9768815 -1.9766018 -1.9748596 -1.9744508 -1.9732868 -1.9728724 -0.4211470 -0.2828036 -0.1498643 -0.1343912 0.1663685 0.2557463 0.2876418 0.3579034 0.4000024 0.4899312 0.5114758 0.5299977 0.5454967 0.5462913 0.5818330 0.6084289 0.6085904 0.6126050 0.7500656 0.8228774 0.8431602 0.9336856 0.9525635 0.9574706 1.0985405 1.1186167 1.2210255 1.2568786 1.2999736 1.3828208 1.4081410 1.4699004 1.5020970 1.5260221 1.5717264 1.5896843 1.6143126 1.6748747 1.7022117 1.7394976 1.7435947 1.7839603 1.8098562 1.8319533 1.8505610 1.9591691 1.9747393 1.9864327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2444.437 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19707 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397231 -3.2397067 -3.2142408 -3.2142224 -1.9877222 -1.9874624 -1.9839256 -1.9835481 -1.9834231 -1.9834066 -1.9815976 -1.9813619 -1.9779647 -1.9778718 -1.9777011 -1.9774716 -1.9771823 -1.9770228 -1.9768817 -1.9766022 -1.9748603 -1.9744503 -1.9732870 -1.9728718 -0.4212655 -0.2824851 -0.1500273 -0.1344235 0.1663786 0.2554848 0.2881283 0.3576208 0.4000386 0.4895402 0.5114299 0.5300737 0.5454897 0.5462877 0.5818059 0.6084413 0.6086049 0.6126348 0.7499933 0.8227110 0.8437297 0.9341773 0.9528265 0.9576530 1.0985246 1.1186396 1.2201244 1.2567795 1.2998357 1.3833314 1.4082754 1.4697898 1.5020932 1.5261902 1.5715609 1.5895458 1.6141863 1.6743948 1.7019712 1.7400090 1.7430240 1.7835556 1.8097655 1.8322310 1.8501387 1.9588569 1.9740109 1.9857887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19595 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397067 -3.2142408 -3.2142224 -1.9877225 -1.9874621 -1.9839262 -1.9835476 -1.9834231 -1.9834065 -1.9815979 -1.9813616 -1.9779650 -1.9778716 -1.9777015 -1.9774711 -1.9771821 -1.9770229 -1.9768818 -1.9766026 -1.9748611 -1.9744499 -1.9732872 -1.9728713 -0.4213833 -0.2821671 -0.1501907 -0.1344556 0.1663887 0.2552250 0.2886152 0.3573390 0.4000741 0.4891471 0.5113843 0.5301486 0.5454828 0.5462841 0.5817798 0.6084536 0.6086194 0.6126646 0.7499216 0.8225455 0.8443019 0.9346679 0.9530879 0.9578345 1.0985090 1.1186624 1.2192205 1.2566809 1.2996990 1.3838427 1.4084122 1.4696806 1.5020870 1.5263573 1.5713967 1.5894075 1.6140613 1.6739161 1.7017330 1.7405212 1.7424534 1.7831457 1.8096807 1.8325078 1.8497181 1.9585437 1.9732822 1.9851474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19482 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397067 -3.2142408 -3.2142224 -1.9877227 -1.9874618 -1.9839267 -1.9835471 -1.9834231 -1.9834064 -1.9815982 -1.9813614 -1.9779652 -1.9778714 -1.9777019 -1.9774707 -1.9771820 -1.9770231 -1.9768820 -1.9766030 -1.9748619 -1.9744494 -1.9732874 -1.9728707 -0.4215005 -0.2818495 -0.1503544 -0.1344876 0.1663990 0.2549672 0.2891028 0.3570579 0.4001089 0.4887518 0.5113388 0.5302224 0.5454758 0.5462805 0.5817546 0.6084659 0.6086339 0.6126943 0.7498505 0.8223807 0.8448769 0.9351575 0.9533477 0.9580152 1.0984935 1.1186850 1.2183139 1.2565828 1.2995634 1.3843545 1.4085513 1.4695729 1.5020784 1.5265233 1.5712340 1.5892693 1.6139375 1.6734385 1.7014970 1.7410343 1.7418830 1.7827309 1.8096018 1.8327838 1.8492994 1.9582293 1.9725532 1.9845091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19369 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397067 -3.2142409 -3.2142224 -1.9877230 -1.9874616 -1.9839272 -1.9835466 -1.9834231 -1.9834063 -1.9815985 -1.9813611 -1.9779655 -1.9778712 -1.9777022 -1.9774703 -1.9771819 -1.9770232 -1.9768821 -1.9766034 -1.9748626 -1.9744490 -1.9732875 -1.9728702 -0.4216170 -0.2815323 -0.1505185 -0.1345195 0.1664093 0.2547112 0.2895909 0.3567775 0.4001431 0.4883545 0.5112936 0.5302953 0.5454689 0.5462769 0.5817304 0.6084781 0.6086484 0.6127239 0.7497800 0.8222167 0.8454546 0.9356459 0.9536059 0.9581950 1.0984782 1.1187075 1.2174045 1.2564853 1.2994290 1.3848670 1.4086927 1.4694667 1.5020674 1.5266883 1.5710727 1.5891313 1.6138148 1.6729621 1.7012634 1.7413128 1.7415481 1.7823111 1.8095288 1.8330590 1.8488824 1.9579137 1.9718238 1.9838738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19257 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142409 -3.2142224 -1.9877232 -1.9874613 -1.9839277 -1.9835461 -1.9834232 -1.9834062 -1.9815987 -1.9813609 -1.9779658 -1.9778709 -1.9777026 -1.9774698 -1.9771817 -1.9770234 -1.9768822 -1.9766038 -1.9748634 -1.9744486 -1.9732877 -1.9728696 -0.4217328 -0.2812155 -0.1506829 -0.1345512 0.1664197 0.2544570 0.2900795 0.3564979 0.4001767 0.4879552 0.5112486 0.5303672 0.5454620 0.5462734 0.5817071 0.6084903 0.6086629 0.6127535 0.7497102 0.8220536 0.8460349 0.9361332 0.9538624 0.9583739 1.0984631 1.1187299 1.2164926 1.2563884 1.2992958 1.3853801 1.4088364 1.4693619 1.5020540 1.5268521 1.5709131 1.5889935 1.6136933 1.6724871 1.7010320 1.7407428 1.7420627 1.7818866 1.8094616 1.8333333 1.8484672 1.9575967 1.9710942 1.9832417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19144 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142409 -3.2142223 -1.9877234 -1.9874610 -1.9839282 -1.9835456 -1.9834232 -1.9834061 -1.9815990 -1.9813606 -1.9779661 -1.9778707 -1.9777029 -1.9774694 -1.9771816 -1.9770235 -1.9768823 -1.9766042 -1.9748641 -1.9744481 -1.9732879 -1.9728691 -0.4218480 -0.2808992 -0.1508476 -0.1345829 0.1664301 0.2542047 0.2905687 0.3562190 0.4002096 0.4875539 0.5112039 0.5304382 0.5454551 0.5462698 0.5816847 0.6085025 0.6086774 0.6127830 0.7496409 0.8218912 0.8466179 0.9366194 0.9541173 0.9585518 1.0984481 1.1187521 1.2155783 1.2562919 1.2991635 1.3858936 1.4089822 1.4692586 1.5020380 1.5270148 1.5707551 1.5888559 1.6135729 1.6720133 1.7008029 1.7401730 1.7425782 1.7814572 1.8094002 1.8336067 1.8480538 1.9572783 1.9703644 1.9826128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19032 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142409 -3.2142223 -1.9877237 -1.9874608 -1.9839287 -1.9835451 -1.9834232 -1.9834060 -1.9815993 -1.9813604 -1.9779663 -1.9778705 -1.9777033 -1.9774689 -1.9771814 -1.9770237 -1.9768824 -1.9766045 -1.9748649 -1.9744477 -1.9732880 -1.9728686 -0.4219625 -0.2805833 -0.1510127 -0.1346144 0.1664407 0.2539543 0.2910584 0.3559409 0.4002418 0.4871506 0.5111594 0.5305081 0.5454482 0.5462663 0.5816632 0.6085147 0.6086918 0.6128124 0.7495721 0.8217297 0.8472035 0.9371044 0.9543706 0.9587289 1.0984334 1.1187742 1.2146615 1.2561961 1.2990324 1.3864077 1.4091301 1.4691569 1.5020196 1.5271762 1.5705988 1.5887185 1.6134535 1.6715410 1.7005761 1.7396035 1.7430944 1.7810232 1.8093447 1.8338792 1.8476423 1.9569582 1.9696344 1.9819873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18919 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252614 -5.7252532 -3.2446569 -3.2446477 -3.2397232 -3.2397066 -3.2142410 -3.2142223 -1.9877239 -1.9874605 -1.9839292 -1.9835446 -1.9834232 -1.9834059 -1.9815996 -1.9813602 -1.9779666 -1.9778703 -1.9777036 -1.9774685 -1.9771813 -1.9770239 -1.9768825 -1.9766049 -1.9748656 -1.9744473 -1.9732882 -1.9728680 -0.4220764 -0.2802680 -0.1511781 -0.1346458 0.1664513 0.2537058 0.2915487 0.3556636 0.4002734 0.4867454 0.5111150 0.5305771 0.5454414 0.5462628 0.5816426 0.6085268 0.6087063 0.6128418 0.7495040 0.8215689 0.8477917 0.9375883 0.9546223 0.9589051 1.0984188 1.1187962 1.2137425 1.2561008 1.2989022 1.3869223 1.4092801 1.4690567 1.5019986 1.5273365 1.5704443 1.5885813 1.6133353 1.6710701 1.7003516 1.7390343 1.7436114 1.7805846 1.8092949 1.8341508 1.8472326 1.9566365 1.9689043 1.9813654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18806 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252532 -3.2446569 -3.2446477 -3.2397233 -3.2397066 -3.2142410 -3.2142223 -1.9877241 -1.9874602 -1.9839297 -1.9835441 -1.9834232 -1.9834058 -1.9815998 -1.9813599 -1.9779669 -1.9778700 -1.9777039 -1.9774681 -1.9771811 -1.9770240 -1.9768826 -1.9766053 -1.9748663 -1.9744468 -1.9732884 -1.9728675 -0.4221896 -0.2799530 -0.1513438 -0.1346771 0.1664619 0.2534591 0.2920395 0.3553870 0.4003043 0.4863383 0.5110710 0.5306451 0.5454346 0.5462593 0.5816229 0.6085389 0.6087207 0.6128711 0.7494365 0.8214090 0.8483824 0.9380709 0.9548724 0.9590804 1.0984044 1.1188180 1.2128212 1.2560060 1.2987730 1.3874373 1.4094322 1.4689581 1.5019752 1.5274955 1.5702916 1.5884442 1.6132181 1.6706007 1.7001293 1.7384654 1.7441292 1.7801415 1.8092508 1.8344215 1.8468247 1.9563129 1.9681741 1.9807472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18694 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446569 -3.2446476 -3.2397233 -3.2397066 -3.2142410 -3.2142222 -1.9877244 -1.9874600 -1.9839302 -1.9835436 -1.9834232 -1.9834057 -1.9816001 -1.9813597 -1.9779671 -1.9778698 -1.9777043 -1.9774676 -1.9771810 -1.9770242 -1.9768827 -1.9766057 -1.9748671 -1.9744464 -1.9732885 -1.9728670 -0.4223021 -0.2796386 -0.1515098 -0.1347083 0.1664726 0.2532143 0.2925308 0.3551113 0.4003346 0.4859293 0.5110271 0.5307122 0.5454278 0.5462558 0.5816040 0.6085509 0.6087351 0.6129003 0.7493695 0.8212499 0.8489756 0.9385524 0.9551208 0.9592548 1.0983902 1.1188398 1.2118979 1.2559118 1.2986449 1.3879528 1.4095862 1.4688610 1.5019491 1.5276532 1.5701408 1.5883074 1.6131020 1.6701328 1.6999092 1.7378968 1.7446477 1.7796939 1.8092125 1.8346913 1.8464186 1.9559874 1.9674437 1.9801328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18581 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446569 -3.2446476 -3.2397233 -3.2397066 -3.2142410 -3.2142222 -1.9877246 -1.9874597 -1.9839307 -1.9835431 -1.9834232 -1.9834056 -1.9816004 -1.9813594 -1.9779674 -1.9778696 -1.9777046 -1.9774672 -1.9771808 -1.9770244 -1.9768828 -1.9766061 -1.9748678 -1.9744460 -1.9732887 -1.9728665 -0.4224140 -0.2793247 -0.1516761 -0.1347393 0.1664833 0.2529714 0.2930226 0.3548363 0.4003641 0.4855185 0.5109835 0.5307784 0.5454210 0.5462523 0.5815859 0.6085630 0.6087495 0.6129294 0.7493031 0.8210916 0.8495713 0.9390326 0.9553676 0.9594282 1.0983761 1.1188613 1.2109725 1.2558181 1.2985176 1.3884686 1.4097422 1.4687656 1.5019205 1.5278095 1.5699919 1.5881708 1.6129869 1.6696665 1.6996914 1.7373286 1.7451671 1.7792421 1.8091798 1.8349601 1.8460144 1.9556598 1.9667134 1.9795224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18468 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446569 -3.2446476 -3.2397233 -3.2397065 -3.2142410 -3.2142222 -1.9877248 -1.9874594 -1.9839312 -1.9835426 -1.9834232 -1.9834054 -1.9816006 -1.9813592 -1.9779677 -1.9778694 -1.9777050 -1.9774668 -1.9771807 -1.9770246 -1.9768828 -1.9766065 -1.9748685 -1.9744456 -1.9732888 -1.9728659 -0.4225252 -0.2790113 -0.1518427 -0.1347702 0.1664940 0.2527304 0.2935149 0.3545621 0.4003930 0.4851060 0.5109401 0.5308436 0.5454142 0.5462488 0.5815687 0.6085749 0.6087639 0.6129585 0.7492373 0.8209342 0.8501694 0.9395116 0.9556128 0.9596008 1.0983623 1.1188828 1.2100452 1.2557250 1.2983913 1.3889847 1.4099001 1.4686718 1.5018893 1.5279645 1.5698450 1.5880344 1.6128728 1.6692018 1.6994757 1.7367608 1.7456872 1.7787859 1.8091528 1.8352279 1.8456120 1.9553300 1.9659830 1.9789161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2597.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.18356 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142222 -1.9877250 -1.9874592 -1.9839317 -1.9835422 -1.9834232 -1.9834053 -1.9816009 -1.9813590 -1.9779679 -1.9778692 -1.9777053 -1.9774663 -1.9771805 -1.9770248 -1.9768829 -1.9766069 -1.9748692 -1.9744451 -1.9732890 -1.9728654 -0.4226358 -0.2786983 -0.1520096 -0.1348010 0.1665048 0.2524913 0.2940077 0.3542888 0.4004213 0.4846916 0.5108970 0.5309079 0.5454075 0.5462454 0.5815523 0.6085869 0.6087783 0.6129875 0.7491720 0.8207775 0.8507699 0.9399893 0.9558564 0.9597724 1.0983486 1.1189041 1.2091161 1.2556324 1.2982658 1.3895012 1.4100599 1.4685796 1.5018554 1.5281181 1.5697001 1.5878983 1.6127597 1.6687388 1.6992624 1.7361934 1.7462081 1.7783257 1.8091314 1.8354948 1.8452115 1.9549978 1.9652526 1.9783141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18243 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142222 -1.9877253 -1.9874589 -1.9839322 -1.9835417 -1.9834232 -1.9834052 -1.9816012 -1.9813587 -1.9779682 -1.9778689 -1.9777056 -1.9774659 -1.9771803 -1.9770250 -1.9768830 -1.9766073 -1.9748699 -1.9744447 -1.9732891 -1.9728649 -0.4227457 -0.2783860 -0.1521767 -0.1348317 0.1665156 0.2522540 0.2945010 0.3540162 0.4004488 0.4842756 0.5108540 0.5309713 0.5454008 0.5462419 0.5815367 0.6085988 0.6087927 0.6130164 0.7491074 0.8206217 0.8513727 0.9404657 0.9560984 0.9599432 1.0983350 1.1189253 1.2081852 1.2555404 1.2981412 1.3900179 1.4102214 1.4684891 1.5018190 1.5282702 1.5695573 1.5877623 1.6126476 1.6682776 1.6990512 1.7356264 1.7467298 1.7778613 1.8091157 1.8357607 1.8448129 1.9546631 1.9645222 1.9777165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18131 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142221 -1.9877255 -1.9874587 -1.9839327 -1.9835412 -1.9834232 -1.9834051 -1.9816014 -1.9813585 -1.9779684 -1.9778687 -1.9777059 -1.9774655 -1.9771802 -1.9770252 -1.9768830 -1.9766077 -1.9748707 -1.9744443 -1.9732893 -1.9728644 -0.4228549 -0.2780741 -0.1523441 -0.1348622 0.1665264 0.2520187 0.2949948 0.3537446 0.4004757 0.4838578 0.5108114 0.5310338 0.5453941 0.5462385 0.5815219 0.6086107 0.6088070 0.6130453 0.7490432 0.8204667 0.8519779 0.9409409 0.9563388 0.9601130 1.0983217 1.1189464 1.2072526 1.2554489 1.2980175 1.3905349 1.4103848 1.4684003 1.5017799 1.5284209 1.5694166 1.5876266 1.6125366 1.6678182 1.6988422 1.7350599 1.7472522 1.7773929 1.8091054 1.8360256 1.8444161 1.9543258 1.9637920 1.9771236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18018 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397233 -3.2397065 -3.2142411 -3.2142221 -1.9877257 -1.9874584 -1.9839331 -1.9835408 -1.9834232 -1.9834050 -1.9816017 -1.9813583 -1.9779687 -1.9778685 -1.9777063 -1.9774650 -1.9771800 -1.9770254 -1.9768831 -1.9766081 -1.9748714 -1.9744439 -1.9732894 -1.9728639 -0.4229635 -0.2777628 -0.1525118 -0.1348926 0.1665372 0.2517852 0.2954891 0.3534737 0.4005019 0.4834384 0.5107689 0.5310953 0.5453874 0.5462351 0.5815079 0.6086225 0.6088214 0.6130741 0.7489797 0.8203126 0.8525853 0.9414148 0.9565775 0.9602818 1.0983085 1.1189673 1.2063185 1.2553580 1.2978946 1.3910521 1.4105498 1.4683132 1.5017382 1.5285701 1.5692781 1.5874912 1.6124265 1.6673606 1.6986354 1.7344939 1.7477754 1.7769207 1.8091008 1.8362894 1.8440212 1.9539857 1.9630618 1.9765354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2770.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17905 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397234 -3.2397065 -3.2142411 -3.2142221 -1.9877259 -1.9874581 -1.9839336 -1.9835403 -1.9834232 -1.9834049 -1.9816019 -1.9813580 -1.9779689 -1.9778683 -1.9777066 -1.9774646 -1.9771799 -1.9770256 -1.9768831 -1.9766085 -1.9748721 -1.9744435 -1.9732895 -1.9728634 -0.4230714 -0.2774520 -0.1526797 -0.1349229 0.1665480 0.2515537 0.2959839 0.3532037 0.4005274 0.4830174 0.5107267 0.5311561 0.5453808 0.5462317 0.5814946 0.6086343 0.6088357 0.6131027 0.7489167 0.8201592 0.8531950 0.9418873 0.9568147 0.9604498 1.0982955 1.1189881 1.2053828 1.2552676 1.2977725 1.3915694 1.4107166 1.4682278 1.5016938 1.5287176 1.5691418 1.5873560 1.6123174 1.6669049 1.6984308 1.7339284 1.7482993 1.7764445 1.8091016 1.8365523 1.8436282 1.9536426 1.9623317 1.9759521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17793 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252615 -5.7252531 -3.2446570 -3.2446476 -3.2397234 -3.2397064 -3.2142412 -3.2142221 -1.9877261 -1.9874579 -1.9839341 -1.9835398 -1.9834232 -1.9834048 -1.9816022 -1.9813578 -1.9779692 -1.9778681 -1.9777069 -1.9774642 -1.9771797 -1.9770258 -1.9768831 -1.9766089 -1.9748728 -1.9744431 -1.9732897 -1.9728629 -0.4231787 -0.2771418 -0.1528479 -0.1349530 0.1665587 0.2513241 0.2964791 0.3529346 0.4005522 0.4825948 0.5106847 0.5312159 0.5453742 0.5462283 0.5814820 0.6086460 0.6088500 0.6131313 0.7488543 0.8200067 0.8538069 0.9423585 0.9570502 0.9606168 1.0982827 1.1190088 1.2044457 1.2551778 1.2976512 1.3920869 1.4108850 1.4681442 1.5016468 1.5288636 1.5690077 1.5872211 1.6122093 1.6664512 1.6982284 1.7333634 1.7488240 1.7759647 1.8091079 1.8368141 1.8432370 1.9532965 1.9616017 1.9753739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17680 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252531 -3.2446570 -3.2446476 -3.2397234 -3.2397064 -3.2142412 -3.2142221 -1.9877263 -1.9874576 -1.9839346 -1.9835394 -1.9834232 -1.9834047 -1.9816024 -1.9813576 -1.9779695 -1.9778679 -1.9777072 -1.9774638 -1.9771796 -1.9770260 -1.9768832 -1.9766093 -1.9748735 -1.9744426 -1.9732898 -1.9728624 -0.4232853 -0.2768321 -0.1530163 -0.1349830 0.1665695 0.2510964 0.2969749 0.3526663 0.4005763 0.4821706 0.5106429 0.5312749 0.5453676 0.5462249 0.5814702 0.6086577 0.6088642 0.6131599 0.7487924 0.8198551 0.8544210 0.9428283 0.9572841 0.9607829 1.0982700 1.1190294 1.2035073 1.2550885 1.2975306 1.3926044 1.4110551 1.4680624 1.5015970 1.5290080 1.5688759 1.5870864 1.6121022 1.6659994 1.6980281 1.7327990 1.7493494 1.7754812 1.8091196 1.8370749 1.8428478 1.9529471 1.9608719 1.9748010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17568 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142412 -3.2142220 -1.9877266 -1.9874573 -1.9839350 -1.9835389 -1.9834232 -1.9834046 -1.9816027 -1.9813573 -1.9779697 -1.9778677 -1.9777075 -1.9774633 -1.9771794 -1.9770263 -1.9768832 -1.9766097 -1.9748742 -1.9744422 -1.9732899 -1.9728619 -0.4233912 -0.2765231 -0.1531850 -0.1350129 0.1665802 0.2508705 0.2974710 0.3523989 0.4005997 0.4817450 0.5106014 0.5313330 0.5453610 0.5462215 0.5814591 0.6086694 0.6088785 0.6131883 0.7487310 0.8197042 0.8550372 0.9432967 0.9575164 0.9609481 1.0982575 1.1190498 1.2025676 1.2549998 1.2974108 1.3931220 1.4112267 1.4679824 1.5015446 1.5291507 1.5687463 1.5869520 1.6119961 1.6655497 1.6978300 1.7322351 1.7498756 1.7749941 1.8091367 1.8373346 1.8424605 1.9525942 1.9601423 1.9742336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17455 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142412 -3.2142220 -1.9877268 -1.9874571 -1.9839355 -1.9835384 -1.9834232 -1.9834045 -1.9816029 -1.9813571 -1.9779700 -1.9778675 -1.9777078 -1.9774629 -1.9771792 -1.9770265 -1.9768832 -1.9766101 -1.9748748 -1.9744418 -1.9732901 -1.9728614 -0.4234965 -0.2762146 -0.1533538 -0.1350426 0.1665910 0.2506466 0.2979676 0.3521324 0.4006225 0.4813178 0.5105602 0.5313903 0.5453545 0.5462182 0.5814487 0.6086810 0.6088927 0.6132166 0.7486702 0.8195543 0.8556554 0.9437638 0.9577471 0.9611123 1.0982452 1.1190700 1.2016267 1.2549116 1.2972917 1.3936396 1.4113998 1.4679042 1.5014896 1.5292917 1.5686191 1.5868178 1.6118910 1.6651021 1.6976340 1.7316719 1.7504025 1.7745036 1.8091593 1.8375932 1.8420751 1.9522378 1.9594128 1.9736717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17342 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142412 -3.2142220 -1.9877270 -1.9874568 -1.9839360 -1.9835380 -1.9834232 -1.9834044 -1.9816032 -1.9813569 -1.9779702 -1.9778672 -1.9777081 -1.9774625 -1.9771791 -1.9770267 -1.9768832 -1.9766105 -1.9748755 -1.9744414 -1.9732902 -1.9728609 -0.4236011 -0.2759067 -0.1535229 -0.1350722 0.1666017 0.2504247 0.2984647 0.3518669 0.4006445 0.4808892 0.5105191 0.5314468 0.5453479 0.5462149 0.5814389 0.6086926 0.6089069 0.6132449 0.7486100 0.8194051 0.8562758 0.9442295 0.9579762 0.9612756 1.0982331 1.1190902 1.2006847 1.2548240 1.2971733 1.3941571 1.4115745 1.4678279 1.5014318 1.5294309 1.5684942 1.5866840 1.6117869 1.6646567 1.6974402 1.7311093 1.7509301 1.7740097 1.8091871 1.8378508 1.8416916 1.9518777 1.9586836 1.9731156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4452.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2968.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17230 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142413 -3.2142220 -1.9877272 -1.9874566 -1.9839364 -1.9835375 -1.9834232 -1.9834043 -1.9816034 -1.9813566 -1.9779704 -1.9778670 -1.9777084 -1.9774621 -1.9771789 -1.9770269 -1.9768832 -1.9766109 -1.9748762 -1.9744410 -1.9732903 -1.9728604 -0.4237050 -0.2755994 -0.1536922 -0.1351017 0.1666123 0.2502046 0.2989622 0.3516022 0.4006657 0.4804592 0.5104783 0.5315024 0.5453414 0.5462115 0.5814299 0.6087042 0.6089211 0.6132730 0.7485503 0.8192568 0.8568981 0.9446937 0.9582036 0.9614380 1.0982211 1.1191102 1.1997416 1.2547370 1.2970556 1.3946746 1.4117506 1.4677535 1.5013713 1.5295683 1.5683716 1.5865504 1.6116838 1.6642134 1.6972485 1.7305474 1.7514585 1.7735124 1.8092203 1.8381072 1.8413101 1.9515137 1.9579546 1.9725655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3196.572 Mflops Seclr4(Backtransform (CPU)) : 0.010 873.400 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17117 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446475 -3.2397234 -3.2397064 -3.2142413 -3.2142220 -1.9877274 -1.9874563 -1.9839369 -1.9835371 -1.9834232 -1.9834042 -1.9816036 -1.9813564 -1.9779707 -1.9778668 -1.9777087 -1.9774617 -1.9771787 -1.9770272 -1.9768832 -1.9766113 -1.9748769 -1.9744406 -1.9732904 -1.9728599 -0.4238083 -0.2752928 -0.1538617 -0.1351310 0.1666229 0.2499864 0.2994601 0.3513384 0.4006863 0.4800277 0.5104378 0.5315572 0.5453350 0.5462082 0.5814214 0.6087157 0.6089352 0.6133011 0.7484911 0.8191094 0.8575225 0.9451565 0.9584295 0.9615994 1.0982093 1.1191301 1.1987976 1.2546505 1.2969386 1.3951919 1.4119281 1.4676810 1.5013082 1.5297038 1.5682515 1.5864172 1.6115817 1.6637724 1.6970589 1.7299861 1.7519876 1.7730119 1.8092587 1.8383626 1.8409304 1.9511456 1.9572259 1.9720215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17005 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252531 -3.2446570 -3.2446483 -3.2397238 -3.2397066 -3.2142423 -3.2142220 -1.9877429 -1.9874751 -1.9839452 -1.9835546 -1.9834310 -1.9834058 -1.9816042 -1.9813594 -1.9779906 -1.9778765 -1.9777099 -1.9774779 -1.9772070 -1.9770637 -1.9768839 -1.9766139 -1.9749028 -1.9744402 -1.9732906 -1.9728630 -0.4239110 -0.2749868 -0.1540314 -0.1351602 0.1666334 0.2497701 0.2999584 0.3510753 0.4007059 0.4795949 0.5103962 0.5316073 0.5453267 0.5462027 0.5814091 0.6087269 0.6089388 0.6133166 0.7484324 0.8189611 0.8581486 0.9456178 0.9586536 0.9617594 1.0981976 1.1191497 1.1978519 1.2545643 1.2968221 1.3957091 1.4121069 1.4676104 1.5012411 1.5298375 1.5681336 1.5862842 1.6114795 1.6633214 1.6968696 1.7294255 1.7525156 1.7724979 1.8092958 1.8386162 1.8405526 1.9507724 1.9564941 1.9714776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16892 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142220 -1.9877432 -1.9874749 -1.9839457 -1.9835542 -1.9834310 -1.9834057 -1.9816045 -1.9813591 -1.9779909 -1.9778763 -1.9777102 -1.9774776 -1.9772069 -1.9770640 -1.9768840 -1.9766143 -1.9749035 -1.9744398 -1.9732907 -1.9728625 -0.4240129 -0.2746814 -0.1542012 -0.1351893 0.1666439 0.2495558 0.3004571 0.3508134 0.4007250 0.4791608 0.5103561 0.5316606 0.5453202 0.5461994 0.5814019 0.6087383 0.6089528 0.6133445 0.7483743 0.8188153 0.8587768 0.9460777 0.9588762 0.9619189 1.0981861 1.1191693 1.1969061 1.2544789 1.2967064 1.3962260 1.4122872 1.4675419 1.5011726 1.5299692 1.5680182 1.5861516 1.6113795 1.6628850 1.6966842 1.7288657 1.7530461 1.7719912 1.8093447 1.8388693 1.8401769 1.9503958 1.9557659 1.9709463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16779 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446570 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142220 -1.9877434 -1.9874747 -1.9839461 -1.9835538 -1.9834310 -1.9834055 -1.9816047 -1.9813589 -1.9779912 -1.9778761 -1.9777104 -1.9774772 -1.9772067 -1.9770643 -1.9768840 -1.9766147 -1.9749042 -1.9744394 -1.9732909 -1.9728621 -0.4241142 -0.2743767 -0.1543712 -0.1352182 0.1666543 0.2493434 0.3009563 0.3505524 0.4007434 0.4787255 0.5103163 0.5317130 0.5453138 0.5461962 0.5813953 0.6087497 0.6089668 0.6133722 0.7483167 0.8186704 0.8594068 0.9465360 0.9590973 0.9620775 1.0981748 1.1191888 1.1959597 1.2543940 1.2965913 1.3967427 1.4124688 1.4674753 1.5011014 1.5300990 1.5679053 1.5860192 1.6112805 1.6624510 1.6965009 1.7283066 1.7535773 1.7714816 1.8093988 1.8391214 1.8398031 1.9500148 1.9550381 1.9704216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16667 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252616 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142220 -1.9877437 -1.9874745 -1.9839466 -1.9835534 -1.9834310 -1.9834054 -1.9816049 -1.9813587 -1.9779915 -1.9778759 -1.9777107 -1.9774769 -1.9772065 -1.9770645 -1.9768840 -1.9766152 -1.9749050 -1.9744390 -1.9732910 -1.9728616 -0.4242148 -0.2740726 -0.1545414 -0.1352469 0.1666647 0.2491329 0.3014559 0.3502925 0.4007610 0.4782889 0.5102767 0.5317646 0.5453075 0.5461929 0.5813894 0.6087610 0.6089808 0.6133998 0.7482596 0.8185264 0.8600386 0.9469929 0.9593167 0.9622351 1.0981636 1.1192082 1.1950125 1.2543098 1.2964769 1.3972590 1.4126517 1.4674108 1.5010276 1.5302268 1.5677947 1.5858872 1.6111825 1.6620194 1.6963197 1.7277483 1.7541093 1.7709691 1.8094580 1.8393722 1.8394313 1.9496291 1.9543105 1.9699037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16554 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397066 -3.2142424 -3.2142219 -1.9877439 -1.9874743 -1.9839470 -1.9835530 -1.9834310 -1.9834053 -1.9816052 -1.9813585 -1.9779919 -1.9778757 -1.9777110 -1.9774765 -1.9772063 -1.9770648 -1.9768840 -1.9766156 -1.9749057 -1.9744386 -1.9732911 -1.9728611 -0.4243148 -0.2737693 -0.1547117 -0.1352755 0.1666750 0.2489244 0.3019559 0.3500335 0.4007779 0.4778511 0.5102373 0.5318155 0.5453011 0.5461897 0.5813840 0.6087723 0.6089948 0.6134274 0.7482031 0.8183832 0.8606722 0.9474482 0.9595346 0.9623918 1.0981526 1.1192274 1.1940648 1.2542260 1.2963630 1.3977750 1.4128359 1.4673484 1.5009510 1.5303525 1.5676865 1.5857556 1.6110857 1.6615904 1.6961406 1.7271908 1.7546419 1.7704538 1.8095224 1.8390615 1.8396220 1.9492386 1.9535833 1.9693927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16441 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397066 -3.2142425 -3.2142219 -1.9877441 -1.9874741 -1.9839475 -1.9835526 -1.9834310 -1.9834052 -1.9816054 -1.9813583 -1.9779922 -1.9778755 -1.9777113 -1.9774762 -1.9772061 -1.9770651 -1.9768840 -1.9766160 -1.9749064 -1.9744382 -1.9732912 -1.9728606 -0.4244140 -0.2734666 -0.1548821 -0.1353040 0.1666852 0.2487177 0.3024563 0.3497754 0.4007941 0.4774122 0.5101982 0.5318657 0.5452948 0.5461865 0.5813792 0.6087835 0.6090087 0.6134548 0.7481471 0.8182409 0.8613075 0.9479020 0.9597508 0.9625475 1.0981417 1.1192465 1.1931165 1.2541429 1.2962498 1.3982906 1.4130212 1.4672881 1.5008719 1.5304761 1.5675808 1.5856243 1.6109899 1.6611639 1.6959635 1.7266341 1.7551753 1.7699358 1.8095918 1.8386936 1.8398705 1.9488433 1.9528565 1.9688887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16329 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397065 -3.2142425 -3.2142219 -1.9877444 -1.9874739 -1.9839480 -1.9835522 -1.9834309 -1.9834051 -1.9816056 -1.9813581 -1.9779925 -1.9778753 -1.9777115 -1.9774758 -1.9772059 -1.9770654 -1.9768840 -1.9766165 -1.9749071 -1.9744378 -1.9732913 -1.9728601 -0.4245127 -0.2731646 -0.1550526 -0.1353323 0.1666954 0.2485130 0.3029570 0.3495184 0.4008095 0.4769721 0.5101594 0.5319150 0.5452885 0.5461832 0.5813749 0.6087947 0.6090226 0.6134821 0.7480916 0.8180994 0.8619445 0.9483542 0.9599655 0.9627022 1.0981311 1.1192655 1.1921678 1.2540603 1.2961371 1.3988057 1.4132078 1.4672299 1.5007901 1.5305975 1.5674775 1.5854933 1.6108952 1.6607400 1.6957884 1.7260783 1.7557093 1.7694151 1.8096663 1.8383277 1.8401179 1.9484429 1.9521300 1.9683919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16216 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397238 -3.2397065 -3.2142425 -3.2142219 -1.9877446 -1.9874737 -1.9839484 -1.9835518 -1.9834309 -1.9834050 -1.9816059 -1.9813579 -1.9779928 -1.9778751 -1.9777118 -1.9774755 -1.9772057 -1.9770657 -1.9768841 -1.9766169 -1.9749079 -1.9744374 -1.9732914 -1.9728597 -0.4246106 -0.2728633 -0.1552233 -0.1353605 0.1667054 0.2483102 0.3034582 0.3492624 0.4008241 0.4765309 0.5101207 0.5319637 0.5452823 0.5461801 0.5813712 0.6088058 0.6090365 0.6135093 0.7480366 0.8179588 0.8625832 0.9488048 0.9601785 0.9628560 1.0981205 1.1192843 1.1912187 1.2539782 1.2960250 1.3993204 1.4133955 1.4671740 1.5007056 1.5307167 1.5673766 1.5853627 1.6108017 1.6603188 1.6956154 1.7255234 1.7562440 1.7688920 1.8097457 1.8379638 1.8403642 1.9480374 1.9514040 1.9679025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16104 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397239 -3.2397065 -3.2142425 -3.2142219 -1.9877449 -1.9874735 -1.9839489 -1.9835515 -1.9834309 -1.9834049 -1.9816061 -1.9813577 -1.9779931 -1.9778749 -1.9777121 -1.9774751 -1.9772055 -1.9770660 -1.9768841 -1.9766173 -1.9749086 -1.9744370 -1.9732915 -1.9728592 -0.4247079 -0.2725627 -0.1553941 -0.1353885 0.1667154 0.2481094 0.3039597 0.3490073 0.4008380 0.4760887 0.5100824 0.5320116 0.5452761 0.5461769 0.5813680 0.6088169 0.6090503 0.6135365 0.7479821 0.8178191 0.8632234 0.9492539 0.9603900 0.9630088 1.0981102 1.1193031 1.1902692 1.2538968 1.2959135 1.3998344 1.4135843 1.4671202 1.5006186 1.5308337 1.5672781 1.5852324 1.6107093 1.6599002 1.6954444 1.7249693 1.7567794 1.7683663 1.8098302 1.8376020 1.8406092 1.9476266 1.9506783 1.9674204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15991 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446483 -3.2397239 -3.2397065 -3.2142425 -3.2142218 -1.9877451 -1.9874733 -1.9839493 -1.9835511 -1.9834309 -1.9834048 -1.9816063 -1.9813575 -1.9779934 -1.9778747 -1.9777123 -1.9774748 -1.9772053 -1.9770663 -1.9768841 -1.9766177 -1.9749093 -1.9744366 -1.9732916 -1.9728587 -0.4248045 -0.2722629 -0.1555650 -0.1354163 0.1667253 0.2479104 0.3044615 0.3487533 0.4008510 0.4756454 0.5100442 0.5320588 0.5452699 0.5461737 0.5813654 0.6088280 0.6090641 0.6135635 0.7479282 0.8176802 0.8638653 0.9497013 0.9605998 0.9631607 1.0980999 1.1193216 1.1893196 1.2538158 1.2958025 1.4003478 1.4137742 1.4670687 1.5005289 1.5309484 1.5671821 1.5851025 1.6106180 1.6594845 1.6952754 1.7244162 1.7573154 1.7678383 1.8099195 1.8372421 1.8408531 1.9472105 1.9499531 1.9669459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15878 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446482 -3.2397239 -3.2397065 -3.2142426 -3.2142218 -1.9877453 -1.9874731 -1.9839497 -1.9835507 -1.9834309 -1.9834047 -1.9816065 -1.9813573 -1.9779937 -1.9778746 -1.9777126 -1.9774744 -1.9772051 -1.9770666 -1.9768841 -1.9766182 -1.9749100 -1.9744362 -1.9732917 -1.9728583 -0.4249005 -0.2719638 -0.1557359 -0.1354441 0.1667351 0.2477134 0.3049637 0.3485004 0.4008633 0.4752012 0.5100063 0.5321053 0.5452637 0.5461706 0.5813632 0.6088389 0.6090778 0.6135904 0.7478747 0.8175422 0.8645086 0.9501471 0.9608081 0.9633116 1.0980899 1.1193401 1.1883697 1.2537355 1.2956920 1.4008605 1.4139652 1.4670194 1.5004367 1.5310608 1.5670884 1.5849730 1.6105280 1.6590716 1.6951085 1.7238640 1.7578522 1.7673081 1.8100138 1.8368842 1.8410957 1.9467891 1.9492283 1.9664790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.15766 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252530 -3.2446571 -3.2446482 -3.2397239 -3.2397065 -3.2142426 -3.2142218 -1.9877456 -1.9874729 -1.9839502 -1.9835503 -1.9834309 -1.9834046 -1.9816067 -1.9813571 -1.9779940 -1.9778744 -1.9777129 -1.9774741 -1.9772049 -1.9770669 -1.9768841 -1.9766186 -1.9749107 -1.9744358 -1.9732918 -1.9728578 -0.4249958 -0.2716655 -0.1559070 -0.1354716 0.1667447 0.2475182 0.3054663 0.3482484 0.4008748 0.4747560 0.5099687 0.5321511 0.5452576 0.5461675 0.5813616 0.6088499 0.6090915 0.6136172 0.7478217 0.8174051 0.8651534 0.9505913 0.9610148 0.9634615 1.0980800 1.1193584 1.1874197 1.2536557 1.2955821 1.4013725 1.4141572 1.4669725 1.5003419 1.5311708 1.5669971 1.5848439 1.6104391 1.6586615 1.6949435 1.7233128 1.7583895 1.7667756 1.8101129 1.8365284 1.8413371 1.9463621 1.9485039 1.9660198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15653 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397065 -3.2142426 -3.2142218 -1.9877458 -1.9874727 -1.9839506 -1.9835500 -1.9834308 -1.9834045 -1.9816069 -1.9813569 -1.9779943 -1.9778742 -1.9777131 -1.9774737 -1.9772047 -1.9770672 -1.9768840 -1.9766190 -1.9749114 -1.9744355 -1.9732919 -1.9728574 -0.4250904 -0.2713679 -0.1560781 -0.1354991 0.1667543 0.2473250 0.3059692 0.3479976 0.4008855 0.4743099 0.5099313 0.5321962 0.5452515 0.5461644 0.5813604 0.6088608 0.6091052 0.6136438 0.7477693 0.8172688 0.8657996 0.9510338 0.9612199 0.9636104 1.0980702 1.1193766 1.1864696 1.2535764 1.2954727 1.4018837 1.4143502 1.4669280 1.5002445 1.5312783 1.5669082 1.5847152 1.6103515 1.6582543 1.6947805 1.7227626 1.7589276 1.7662410 1.8102169 1.8361746 1.8415773 1.9459296 1.9477800 1.9655684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15541 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142426 -3.2142218 -1.9877460 -1.9874725 -1.9839511 -1.9835496 -1.9834308 -1.9834044 -1.9816072 -1.9813567 -1.9779946 -1.9778740 -1.9777134 -1.9774734 -1.9772045 -1.9770674 -1.9768840 -1.9766194 -1.9749121 -1.9744351 -1.9732920 -1.9728569 -0.4251843 -0.2710711 -0.1562492 -0.1355263 0.1667638 0.2471338 0.3064724 0.3477478 0.4008954 0.4738629 0.5098942 0.5322406 0.5452454 0.5461613 0.5813597 0.6088716 0.6091188 0.6136704 0.7477173 0.8171335 0.8664472 0.9514746 0.9614234 0.9637584 1.0980606 1.1193947 1.1855196 1.2534977 1.2953638 1.4023941 1.4145442 1.4668859 1.5001446 1.5313834 1.5668216 1.5845869 1.6102651 1.6578502 1.6946194 1.7222134 1.7594663 1.7657044 1.8103257 1.8358228 1.8418163 1.9454916 1.9470566 1.9651247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15428 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142426 -3.2142218 -1.9877463 -1.9874723 -1.9839515 -1.9835492 -1.9834308 -1.9834043 -1.9816074 -1.9813565 -1.9779949 -1.9778738 -1.9777136 -1.9774730 -1.9772043 -1.9770677 -1.9768840 -1.9766198 -1.9749128 -1.9744347 -1.9732921 -1.9728565 -0.4252776 -0.2707751 -0.1564204 -0.1355534 0.1667731 0.2469444 0.3069759 0.3474990 0.4009044 0.4734151 0.5098573 0.5322843 0.5452393 0.5461582 0.5813594 0.6088824 0.6091323 0.6136969 0.7476659 0.8169990 0.8670962 0.9519138 0.9616253 0.9639054 1.0980512 1.1194126 1.1845696 1.2534196 1.2952555 1.4029035 1.4147391 1.4668462 1.5000423 1.5314859 1.5667373 1.5844590 1.6101800 1.6574490 1.6944603 1.7216653 1.7600056 1.7651658 1.8104392 1.8354731 1.8420540 1.9450480 1.9463337 1.9646889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15315 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252617 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142427 -3.2142217 -1.9877465 -1.9874721 -1.9839519 -1.9835489 -1.9834308 -1.9834042 -1.9816076 -1.9813563 -1.9779952 -1.9778736 -1.9777139 -1.9774727 -1.9772041 -1.9770680 -1.9768840 -1.9766203 -1.9749134 -1.9744343 -1.9732921 -1.9728560 -0.4253702 -0.2704799 -0.1565917 -0.1355804 0.1667824 0.2467569 0.3074797 0.3472514 0.4009126 0.4729665 0.5098207 0.5323274 0.5452333 0.5461552 0.5813596 0.6088931 0.6091459 0.6137232 0.7476149 0.8168653 0.8677464 0.9523512 0.9618256 0.9640514 1.0980419 1.1194304 1.1836198 1.2533421 1.2951476 1.4034120 1.4149349 1.4668090 1.4999374 1.5315859 1.5666554 1.5843315 1.6100962 1.6570509 1.6943032 1.7211182 1.7605456 1.7646253 1.8105574 1.8351254 1.8422905 1.9445988 1.9456113 1.9642609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15203 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397239 -3.2397064 -3.2142427 -3.2142217 -1.9877467 -1.9874719 -1.9839523 -1.9835485 -1.9834308 -1.9834041 -1.9816078 -1.9813561 -1.9779954 -1.9778735 -1.9777141 -1.9774724 -1.9772039 -1.9770683 -1.9768840 -1.9766207 -1.9749141 -1.9744339 -1.9732922 -1.9728556 -0.4254622 -0.2701856 -0.1567629 -0.1356072 0.1667915 0.2465714 0.3079839 0.3470048 0.4009200 0.4725172 0.5097843 0.5323698 0.5452273 0.5461521 0.5813602 0.6089038 0.6091593 0.6137494 0.7475644 0.8167326 0.8683979 0.9527869 0.9620244 0.9641964 1.0980327 1.1194481 1.1826703 1.2532651 1.2950402 1.4039194 1.4151315 1.4667743 1.4998301 1.5316832 1.5665757 1.5842045 1.6100138 1.6566559 1.6941480 1.7205723 1.7610862 1.7640831 1.8106803 1.8347798 1.8425257 1.9441440 1.9448895 1.9638409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15090 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397240 -3.2397064 -3.2142427 -3.2142217 -1.9877469 -1.9874717 -1.9839528 -1.9835481 -1.9834308 -1.9834040 -1.9816080 -1.9813559 -1.9779957 -1.9778733 -1.9777144 -1.9774720 -1.9772037 -1.9770686 -1.9768839 -1.9766211 -1.9749148 -1.9744335 -1.9732923 -1.9728551 -0.4255535 -0.2698921 -0.1569342 -0.1356338 0.1668004 0.2463878 0.3084883 0.3467594 0.4009265 0.4720671 0.5097481 0.5324115 0.5452214 0.5461491 0.5813613 0.6089144 0.6091728 0.6137755 0.7475145 0.8166007 0.8690506 0.9532208 0.9622216 0.9643404 1.0980237 1.1194656 1.1817209 1.2531886 1.2949333 1.4044257 1.4153290 1.4667423 1.4997203 1.5317779 1.5664983 1.5840778 1.6099327 1.6562641 1.6939947 1.7200274 1.7616274 1.7635392 1.8108079 1.8344363 1.8427597 1.9436836 1.9441681 1.9634286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14977 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397240 -3.2397064 -3.2142427 -3.2142217 -1.9877472 -1.9874715 -1.9839532 -1.9835478 -1.9834307 -1.9834039 -1.9816082 -1.9813557 -1.9779960 -1.9778731 -1.9777146 -1.9774717 -1.9772035 -1.9770689 -1.9768839 -1.9766215 -1.9749155 -1.9744332 -1.9732924 -1.9728547 -0.4256441 -0.2695994 -0.1571054 -0.1356603 0.1668093 0.2462060 0.3089930 0.3465150 0.4009322 0.4716163 0.5097122 0.5324527 0.5452154 0.5461461 0.5813627 0.6089250 0.6091861 0.6138015 0.7474650 0.8164698 0.8697044 0.9536530 0.9624171 0.9644835 1.0980148 1.1194830 1.1807720 1.2531127 1.2948269 1.4049308 1.4155274 1.4667128 1.4996082 1.5318698 1.5664232 1.5839517 1.6098529 1.6558755 1.6938434 1.7194838 1.7621693 1.7629937 1.8109400 1.8340948 1.8429924 1.9432177 1.9434474 1.9630242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14865 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446571 -3.2446482 -3.2397240 -3.2397064 -3.2142427 -3.2142217 -1.9877474 -1.9874713 -1.9839536 -1.9835474 -1.9834307 -1.9834038 -1.9816084 -1.9813555 -1.9779963 -1.9778729 -1.9777148 -1.9774713 -1.9772033 -1.9770692 -1.9768839 -1.9766219 -1.9749161 -1.9744328 -1.9732925 -1.9728542 -0.4257340 -0.2693076 -0.1572767 -0.1356866 0.1668180 0.2460262 0.3094980 0.3462718 0.4009370 0.4711649 0.5096766 0.5324932 0.5452095 0.5461431 0.5813645 0.6089355 0.6091995 0.6138273 0.7474159 0.8163397 0.8703593 0.9540834 0.9626112 0.9646255 1.0980061 1.1195003 1.1798234 1.2530374 1.2947210 1.4054347 1.4157265 1.4666860 1.4994937 1.5319590 1.5663502 1.5838260 1.6097746 1.6554902 1.6936939 1.7189412 1.7624466 1.7627117 1.8110768 1.8337554 1.8432238 1.9427272 1.9427463 1.9626277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14752 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446572 -3.2446482 -3.2397240 -3.2397064 -3.2142428 -3.2142216 -1.9877476 -1.9874712 -1.9839540 -1.9835471 -1.9834307 -1.9834037 -1.9816086 -1.9813553 -1.9779966 -1.9778727 -1.9777151 -1.9774710 -1.9772031 -1.9770695 -1.9768838 -1.9766224 -1.9749168 -1.9744324 -1.9732925 -1.9728538 -0.4258233 -0.2690166 -0.1574479 -0.1357128 0.1668266 0.2458483 0.3100032 0.3460298 0.4009410 0.4707129 0.5096412 0.5325330 0.5452037 0.5461402 0.5813668 0.6089460 0.6092128 0.6138531 0.7473674 0.8162105 0.8710153 0.9545120 0.9628036 0.9647666 1.0979975 1.1195175 1.1788753 1.2529627 1.2946155 1.4059374 1.4159264 1.4666620 1.4993768 1.5320453 1.5662794 1.5837007 1.6096977 1.6551082 1.6935463 1.7183999 1.7618981 1.7632548 1.8112181 1.8334181 1.8434539 1.9420075 1.9422695 1.9622388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14640 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446572 -3.2446482 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877478 -1.9874710 -1.9839544 -1.9835467 -1.9834307 -1.9834036 -1.9816088 -1.9813551 -1.9779969 -1.9778726 -1.9777153 -1.9774707 -1.9772029 -1.9770699 -1.9768838 -1.9766228 -1.9749174 -1.9744321 -1.9732926 -1.9728534 -0.4259119 -0.2687265 -0.1576191 -0.1357388 0.1668350 0.2456723 0.3105087 0.3457888 0.4009440 0.4702603 0.5096061 0.5325723 0.5451978 0.5461372 0.5813694 0.6089564 0.6092260 0.6138787 0.7473193 0.8160822 0.8716723 0.9549388 0.9629945 0.9649067 1.0979891 1.1195345 1.1779278 1.2528885 1.2945106 1.4064386 1.4161270 1.4666407 1.4992576 1.5321287 1.5662108 1.5835759 1.6096223 1.6547296 1.6934006 1.7178598 1.7613482 1.7637984 1.8113638 1.8330829 1.8436827 1.9412885 1.9417873 1.9618577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14527 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252529 -3.2446572 -3.2446482 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877480 -1.9874708 -1.9839548 -1.9835464 -1.9834307 -1.9834035 -1.9816090 -1.9813549 -1.9779972 -1.9778724 -1.9777155 -1.9774704 -1.9772027 -1.9770702 -1.9768838 -1.9766232 -1.9749181 -1.9744317 -1.9732927 -1.9728529 -0.4259998 -0.2684374 -0.1577902 -0.1357646 0.1668433 0.2454982 0.3110144 0.3455491 0.4009461 0.4698072 0.5095712 0.5326109 0.5451920 0.5461343 0.5813723 0.6089667 0.6092392 0.6139041 0.7472717 0.8159548 0.8723302 0.9553637 0.9631837 0.9650458 1.0979808 1.1195514 1.1769808 1.2528148 1.2944061 1.4069384 1.4163282 1.4666222 1.4991362 1.5322093 1.5661442 1.5834516 1.6095484 1.6543544 1.6932567 1.7173210 1.7607971 1.7643427 1.8115141 1.8327499 1.8439103 1.9405701 1.9412999 1.9614842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14414 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446482 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877482 -1.9874706 -1.9839552 -1.9835460 -1.9834307 -1.9834033 -1.9816091 -1.9813547 -1.9779975 -1.9778722 -1.9777158 -1.9774700 -1.9772025 -1.9770705 -1.9768837 -1.9766236 -1.9749187 -1.9744313 -1.9732928 -1.9728525 -0.4260871 -0.2681491 -0.1579612 -0.1357903 0.1668515 0.2453259 0.3115204 0.3453105 0.4009473 0.4693536 0.5095366 0.5326490 0.5451863 0.5461314 0.5813756 0.6089770 0.6092523 0.6139295 0.7472246 0.8158282 0.8729890 0.9557869 0.9633715 0.9651839 1.0979727 1.1195681 1.1760346 1.2527418 1.2943020 1.4074366 1.4165302 1.4666067 1.4990125 1.5322868 1.5660798 1.5833278 1.6094760 1.6539827 1.6931147 1.7167834 1.7602447 1.7648875 1.8116687 1.8324189 1.8441365 1.9398522 1.9408073 1.9611182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14302 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877484 -1.9874704 -1.9839556 -1.9835457 -1.9834306 -1.9834032 -1.9816093 -1.9813545 -1.9779977 -1.9778720 -1.9777160 -1.9774697 -1.9772023 -1.9770708 -1.9768837 -1.9766240 -1.9749194 -1.9744309 -1.9732928 -1.9728521 -0.4261737 -0.2678618 -0.1581322 -0.1358158 0.1668595 0.2451556 0.3120266 0.3450731 0.4009476 0.4688996 0.5095022 0.5326865 0.5451806 0.5461285 0.5813793 0.6089872 0.6092653 0.6139547 0.7471780 0.8157026 0.8736487 0.9562081 0.9635576 0.9653210 1.0979647 1.1195848 1.1750890 1.2526693 1.2941984 1.4079333 1.4167328 1.4665940 1.4988866 1.5323613 1.5660173 1.5832045 1.6094052 1.6536144 1.6929746 1.7162471 1.7596912 1.7654329 1.8118278 1.8320901 1.8443613 1.9391351 1.9403096 1.9607596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14189 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142428 -3.2142216 -1.9877487 -1.9874702 -1.9839560 -1.9835454 -1.9834306 -1.9834031 -1.9816095 -1.9813543 -1.9779980 -1.9778719 -1.9777162 -1.9774694 -1.9772021 -1.9770711 -1.9768836 -1.9766244 -1.9749200 -1.9744306 -1.9732929 -1.9728517 -0.4262596 -0.2675754 -0.1583031 -0.1358412 0.1668673 0.2449871 0.3125330 0.3448369 0.4009470 0.4684451 0.5094681 0.5327233 0.5451749 0.5461256 0.5813832 0.6089974 0.6092784 0.6139798 0.7471318 0.8155779 0.8743092 0.9566275 0.9637422 0.9654571 1.0979568 1.1196013 1.1741443 1.2525973 1.2940953 1.4084283 1.4169360 1.4665843 1.4987585 1.5324328 1.5659569 1.5830817 1.6093359 1.6532498 1.6928362 1.7157122 1.7591367 1.7659789 1.8119912 1.8317633 1.8445849 1.9384185 1.9398069 1.9604084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2643.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14077 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142429 -3.2142215 -1.9877489 -1.9874700 -1.9839564 -1.9835450 -1.9834306 -1.9834030 -1.9816097 -1.9813541 -1.9779983 -1.9778717 -1.9777164 -1.9774690 -1.9772019 -1.9770714 -1.9768836 -1.9766249 -1.9749207 -1.9744302 -1.9732929 -1.9728512 -0.4263449 -0.2672900 -0.1584739 -0.1358664 0.1668750 0.2448206 0.3130396 0.3446019 0.4009454 0.4679903 0.5094343 0.5327596 0.5451692 0.5461227 0.5813875 0.6090075 0.6092913 0.6140048 0.7470861 0.8154541 0.8749704 0.9570450 0.9639252 0.9655922 1.0979490 1.1196176 1.1732004 1.2525260 1.2939926 1.4089216 1.4171398 1.4665777 1.4986283 1.5325011 1.5658984 1.5829593 1.6092683 1.6528888 1.6926997 1.7151786 1.7585813 1.7665254 1.8121589 1.8314388 1.8448071 1.9377027 1.9392995 1.9600644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13964 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252618 -5.7252528 -3.2446572 -3.2446481 -3.2397240 -3.2397063 -3.2142429 -3.2142215 -1.9877491 -1.9874698 -1.9839568 -1.9835447 -1.9834306 -1.9834029 -1.9816099 -1.9813539 -1.9779986 -1.9778715 -1.9777166 -1.9774687 -1.9772017 -1.9770717 -1.9768835 -1.9766253 -1.9749213 -1.9744299 -1.9732930 -1.9728508 -0.4264295 -0.2670056 -0.1586446 -0.1358914 0.1668826 0.2446559 0.3135464 0.3443681 0.4009428 0.4675352 0.5094007 0.5327954 0.5451636 0.5461199 0.5813921 0.6090176 0.6093042 0.6140296 0.7470409 0.8153312 0.8756323 0.9574605 0.9641066 0.9657262 1.0979414 1.1196339 1.1722574 1.2524552 1.2938904 1.4094130 1.4173442 1.4665741 1.4984960 1.5325663 1.5658419 1.5828376 1.6092023 1.6525314 1.6925650 1.7146464 1.7580249 1.7670725 1.8123309 1.8311164 1.8450279 1.9369875 1.9387873 1.9597275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13851 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446572 -3.2446481 -3.2397241 -3.2397063 -3.2142429 -3.2142215 -1.9877493 -1.9874696 -1.9839572 -1.9835444 -1.9834306 -1.9834028 -1.9816100 -1.9813538 -1.9779988 -1.9778714 -1.9777168 -1.9774684 -1.9772015 -1.9770720 -1.9768835 -1.9766257 -1.9749219 -1.9744295 -1.9732931 -1.9728504 -0.4265134 -0.2667221 -0.1588151 -0.1359163 0.1668899 0.2444930 0.3140533 0.3441356 0.4009393 0.4670799 0.5093673 0.5328306 0.5451580 0.5461171 0.5813970 0.6090276 0.6093170 0.6140543 0.7469961 0.8152091 0.8762949 0.9578742 0.9642865 0.9658593 1.0979340 1.1196500 1.1713154 1.2523849 1.2937886 1.4099026 1.4175491 1.4665737 1.4983616 1.5326282 1.5657872 1.5827163 1.6091379 1.6521778 1.6924320 1.7141156 1.7574678 1.7676201 1.8125072 1.8307961 1.8452474 1.9362729 1.9382706 1.9593975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13739 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446572 -3.2446481 -3.2397241 -3.2397062 -3.2142429 -3.2142215 -1.9877495 -1.9874695 -1.9839576 -1.9835440 -1.9834305 -1.9834027 -1.9816102 -1.9813536 -1.9779991 -1.9778712 -1.9777171 -1.9774681 -1.9772013 -1.9770723 -1.9768834 -1.9766261 -1.9749225 -1.9744291 -1.9732931 -1.9728500 -0.4265966 -0.2664396 -0.1589855 -0.1359410 0.1668972 0.2443321 0.3145605 0.3439042 0.4009348 0.4666242 0.5093342 0.5328652 0.5451524 0.5461143 0.5814022 0.6090375 0.6093298 0.6140788 0.7469517 0.8150880 0.8769580 0.9582859 0.9644648 0.9659914 1.0979266 1.1196659 1.1703745 1.2523152 1.2936873 1.4103901 1.4177545 1.4665765 1.4982252 1.5326869 1.5657344 1.5825956 1.6090753 1.6518279 1.6923008 1.7135862 1.7569099 1.7681682 1.8126876 1.8304780 1.8454656 1.9355591 1.9377494 1.9590744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4531.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13626 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446572 -3.2446481 -3.2397241 -3.2397062 -3.2142429 -3.2142215 -1.9877497 -1.9874693 -1.9839580 -1.9835437 -1.9834305 -1.9834026 -1.9816104 -1.9813534 -1.9779994 -1.9778710 -1.9777173 -1.9774678 -1.9772011 -1.9770726 -1.9768834 -1.9766265 -1.9749232 -1.9744288 -1.9732932 -1.9728496 -0.4266792 -0.2661582 -0.1591558 -0.1359655 0.1669042 0.2441730 0.3150678 0.3436742 0.4009292 0.4661684 0.5093014 0.5328993 0.5451469 0.5461115 0.5814077 0.6090474 0.6093425 0.6141032 0.7469079 0.8149678 0.8776217 0.9586956 0.9646416 0.9661224 1.0979194 1.1196818 1.1694347 1.2522461 1.2935864 1.4108756 1.4179603 1.4665826 1.4980868 1.5327422 1.5656833 1.5824754 1.6090144 1.6514818 1.6921714 1.7130582 1.7563515 1.7687168 1.8128722 1.8301620 1.8456824 1.9348460 1.9372240 1.9587580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13514 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252529 -3.2446575 -3.2446493 -3.2397248 -3.2397063 -3.2142434 -3.2142218 -1.9877499 -1.9874740 -1.9839639 -1.9835557 -1.9834310 -1.9834066 -1.9816208 -1.9813627 -1.9780020 -1.9778713 -1.9777434 -1.9775081 -1.9772009 -1.9770753 -1.9768842 -1.9766290 -1.9749279 -1.9744318 -1.9732939 -1.9728806 -0.4267611 -0.2658778 -0.1593261 -0.1359899 0.1669111 0.2440154 0.3155748 0.3434452 0.4009225 0.4657125 0.5092688 0.5329308 0.5451400 0.5461034 0.5814075 0.6090461 0.6093537 0.6141144 0.7468641 0.8148481 0.8782858 0.9591028 0.9648160 0.9662519 1.0979110 1.1196966 1.1684960 1.2521774 1.2934854 1.4113590 1.4181660 1.4665914 1.4979464 1.5327941 1.5656286 1.5823558 1.6089551 1.6511395 1.6920420 1.7125313 1.7557910 1.7692627 1.8130609 1.8298483 1.8458967 1.9341335 1.9366902 1.9584430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13401 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252529 -3.2446575 -3.2446493 -3.2397248 -3.2397062 -3.2142434 -3.2142218 -1.9877501 -1.9874738 -1.9839642 -1.9835554 -1.9834310 -1.9834066 -1.9816210 -1.9813625 -1.9780022 -1.9778711 -1.9777436 -1.9775079 -1.9772007 -1.9770757 -1.9768841 -1.9766294 -1.9749285 -1.9744314 -1.9732939 -1.9728802 -0.4268423 -0.2655984 -0.1594960 -0.1360141 0.1669178 0.2438601 0.3160824 0.3432177 0.4009149 0.4652564 0.5092365 0.5329639 0.5451345 0.5461006 0.5814135 0.6090558 0.6093663 0.6141385 0.7468211 0.8147297 0.8789504 0.9595086 0.9649897 0.9663809 1.0979041 1.1197122 1.1675586 1.2521094 1.2933854 1.4118401 1.4183728 1.4666042 1.4978042 1.5328426 1.5655810 1.5822367 1.6088977 1.6508011 1.6919161 1.7120063 1.7552315 1.7698124 1.8132537 1.8295367 1.8461107 1.9334219 1.9361568 1.9581394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2690.240 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13288 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252529 -3.2446575 -3.2446492 -3.2397248 -3.2397062 -3.2142434 -3.2142218 -1.9877503 -1.9874736 -1.9839646 -1.9835551 -1.9834310 -1.9834065 -1.9816212 -1.9813624 -1.9780025 -1.9778709 -1.9777439 -1.9775077 -1.9772005 -1.9770760 -1.9768840 -1.9766298 -1.9749291 -1.9744311 -1.9732940 -1.9728798 -0.4269229 -0.2653201 -0.1596656 -0.1360381 0.1669244 0.2437065 0.3165901 0.3429914 0.4009063 0.4648003 0.5092044 0.5329964 0.5451291 0.5460979 0.5814197 0.6090655 0.6093788 0.6141625 0.7467786 0.8146123 0.8796153 0.9599123 0.9651618 0.9665089 1.0978973 1.1197276 1.1666226 1.2520420 1.2932859 1.4123189 1.4185799 1.4666204 1.4976601 1.5328877 1.5655350 1.5821183 1.6088422 1.6504668 1.6917919 1.7114829 1.7546716 1.7703626 1.8134506 1.8292273 1.8463233 1.9327110 1.9356196 1.9578422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13176 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142434 -3.2142217 -1.9877505 -1.9874735 -1.9839649 -1.9835548 -1.9834309 -1.9834064 -1.9816214 -1.9813622 -1.9780027 -1.9778708 -1.9777441 -1.9775074 -1.9772003 -1.9770763 -1.9768839 -1.9766302 -1.9749297 -1.9744307 -1.9732940 -1.9728794 -0.4270028 -0.2650429 -0.1598351 -0.1360619 0.1669308 0.2435548 0.3170979 0.3427665 0.4008966 0.4643442 0.5091726 0.5330284 0.5451237 0.5460952 0.5814261 0.6090751 0.6093912 0.6141864 0.7467366 0.8144957 0.8802806 0.9603140 0.9653323 0.9666359 1.0978906 1.1197429 1.1656879 1.2519752 1.2931869 1.4127953 1.4187874 1.4666401 1.4975142 1.5329292 1.5654907 1.5820004 1.6087885 1.6501364 1.6916694 1.7109611 1.7541114 1.7709132 1.8136515 1.8289202 1.8465345 1.9320009 1.9350788 1.9575510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13063 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142434 -3.2142217 -1.9877507 -1.9874733 -1.9839653 -1.9835545 -1.9834309 -1.9834063 -1.9816216 -1.9813620 -1.9780029 -1.9778706 -1.9777444 -1.9775072 -1.9772001 -1.9770766 -1.9768838 -1.9766306 -1.9749303 -1.9744304 -1.9732941 -1.9728791 -0.4270820 -0.2647668 -0.1600044 -0.1360856 0.1669370 0.2434050 0.3176058 0.3425428 0.4008857 0.4638882 0.5091410 0.5330599 0.5451183 0.5460925 0.5814328 0.6090847 0.6094036 0.6142101 0.7466949 0.8143801 0.8809460 0.9607137 0.9655013 0.9667619 1.0978840 1.1197581 1.1647547 1.2519089 1.2930883 1.4132692 1.4189952 1.4666635 1.4973665 1.5329672 1.5654479 1.5818831 1.6087367 1.6498100 1.6915486 1.7104408 1.7535510 1.7714643 1.8138563 1.8286152 1.8467443 1.9312916 1.9345345 1.9572659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12950 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877509 -1.9874731 -1.9839657 -1.9835542 -1.9834309 -1.9834062 -1.9816218 -1.9813619 -1.9780032 -1.9778704 -1.9777446 -1.9775070 -1.9771999 -1.9770769 -1.9768838 -1.9766310 -1.9749309 -1.9744301 -1.9732941 -1.9728787 -0.4271605 -0.2644917 -0.1601734 -0.1361091 0.1669431 0.2432570 0.3181138 0.3423205 0.4008738 0.4634322 0.5091098 0.5330909 0.5451130 0.5460898 0.5814398 0.6090941 0.6094159 0.6142336 0.7466537 0.8142654 0.8816117 0.9611113 0.9656688 0.9668869 1.0978776 1.1197732 1.1638230 1.2518431 1.2929901 1.4137405 1.4192033 1.4666904 1.4972171 1.5330016 1.5654066 1.5817663 1.6086868 1.6494877 1.6914295 1.7099222 1.7529904 1.7720159 1.8140651 1.8283125 1.8469527 1.9305831 1.9339869 1.9569866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12838 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877511 -1.9874729 -1.9839660 -1.9835539 -1.9834309 -1.9834061 -1.9816220 -1.9813617 -1.9780034 -1.9778703 -1.9777448 -1.9775067 -1.9771997 -1.9770773 -1.9768837 -1.9766314 -1.9749315 -1.9744297 -1.9732942 -1.9728783 -0.4272384 -0.2642178 -0.1603421 -0.1361324 0.1669490 0.2431108 0.3186218 0.3420995 0.4008608 0.4629763 0.5090787 0.5331214 0.5451077 0.5460871 0.5814469 0.6091036 0.6094282 0.6142570 0.7466130 0.8141516 0.8822775 0.9615069 0.9658347 0.9670108 1.0978713 1.1197881 1.1628929 1.2517780 1.2928924 1.4142091 1.4194117 1.4667211 1.4970660 1.5330323 1.5653668 1.5816503 1.6086389 1.6491696 1.6913121 1.7094052 1.7524298 1.7725679 1.8142778 1.8280119 1.8471596 1.9298754 1.9334361 1.9567129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12725 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877513 -1.9874727 -1.9839664 -1.9835536 -1.9834308 -1.9834061 -1.9816222 -1.9813615 -1.9780037 -1.9778701 -1.9777451 -1.9775065 -1.9771995 -1.9770776 -1.9768836 -1.9766318 -1.9749321 -1.9744294 -1.9732942 -1.9728780 -0.4273156 -0.2639451 -0.1605106 -0.1361556 0.1669547 0.2429664 0.3191300 0.3418799 0.4008466 0.4625206 0.5090480 0.5331514 0.5451025 0.5460845 0.5814542 0.6091129 0.6094404 0.6142803 0.7465727 0.8140387 0.8829433 0.9619003 0.9659990 0.9671337 1.0978651 1.1198029 1.1619644 1.2517134 1.2927952 1.4146750 1.4196203 1.4667555 1.4969133 1.5330593 1.5653284 1.5815348 1.6085929 1.6488556 1.6911963 1.7088900 1.7518692 1.7731204 1.8144943 1.8277137 1.8473652 1.9291685 1.9328824 1.9564449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12613 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252619 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877515 -1.9874726 -1.9839667 -1.9835533 -1.9834308 -1.9834060 -1.9816224 -1.9813614 -1.9780039 -1.9778699 -1.9777453 -1.9775063 -1.9771992 -1.9770779 -1.9768835 -1.9766322 -1.9749327 -1.9744290 -1.9732943 -1.9728776 -0.4273921 -0.2636735 -0.1606787 -0.1361785 0.1669602 0.2428238 0.3196381 0.3416616 0.4008313 0.4620652 0.5090175 0.5331810 0.5450973 0.5460818 0.5814617 0.6091222 0.6094525 0.6143034 0.7465328 0.8139268 0.8836092 0.9622917 0.9661618 0.9672556 1.0978590 1.1198175 1.1610377 1.2516494 1.2926984 1.4151380 1.4198292 1.4667938 1.4967590 1.5330825 1.5652914 1.5814199 1.6085489 1.6485458 1.6910822 1.7083764 1.7513087 1.7736732 1.8147147 1.8274176 1.8475692 1.9284625 1.9323257 1.9561822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12500 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397062 -3.2142435 -3.2142217 -1.9877516 -1.9874724 -1.9839670 -1.9835530 -1.9834308 -1.9834059 -1.9816226 -1.9813612 -1.9780042 -1.9778698 -1.9777455 -1.9775061 -1.9771990 -1.9770782 -1.9768834 -1.9766326 -1.9749332 -1.9744287 -1.9732943 -1.9728773 -0.4274679 -0.2634031 -0.1608466 -0.1362013 0.1669656 0.2426831 0.3201463 0.3414446 0.4008147 0.4616100 0.5089872 0.5332100 0.5450921 0.5460792 0.5814694 0.6091315 0.6094646 0.6143264 0.7464934 0.8138157 0.8842750 0.9626809 0.9663231 0.9673765 1.0978530 1.1198321 1.1601127 1.2515859 1.2926021 1.4155980 1.4200383 1.4668360 1.4966032 1.5331019 1.5652557 1.5813057 1.6085069 1.6482402 1.6909697 1.7078645 1.7507483 1.7742265 1.8149388 1.8271238 1.8477719 1.9277574 1.9317664 1.9559248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2690.240 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12387 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142435 -3.2142216 -1.9877518 -1.9874722 -1.9839674 -1.9835528 -1.9834308 -1.9834058 -1.9816227 -1.9813611 -1.9780044 -1.9778696 -1.9777457 -1.9775058 -1.9771988 -1.9770785 -1.9768833 -1.9766329 -1.9749338 -1.9744284 -1.9732943 -1.9728769 -0.4275431 -0.2631339 -0.1610142 -0.1362239 0.1669708 0.2425441 0.3206545 0.3412291 0.4007970 0.4611552 0.5089572 0.5332386 0.5450870 0.5460766 0.5814773 0.6091406 0.6094765 0.6143492 0.7464544 0.8137056 0.8849406 0.9630680 0.9664829 0.9674963 1.0978472 1.1198465 1.1591896 1.2515230 1.2925063 1.4160550 1.4202475 1.4668822 1.4964459 1.5331175 1.5652212 1.5811921 1.6084670 1.6479389 1.6908589 1.7073544 1.7501882 1.7747802 1.8151667 1.8268323 1.8479730 1.9270531 1.9312045 1.9556725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12275 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142435 -3.2142216 -1.9877520 -1.9874720 -1.9839677 -1.9835525 -1.9834307 -1.9834057 -1.9816229 -1.9813609 -1.9780046 -1.9778694 -1.9777459 -1.9775056 -1.9771986 -1.9770789 -1.9768832 -1.9766333 -1.9749344 -1.9744280 -1.9732944 -1.9728766 -0.4276176 -0.2628659 -0.1611814 -0.1362464 0.1669758 0.2424069 0.3211627 0.3410149 0.4007781 0.4607008 0.5089275 0.5332668 0.5450819 0.5460741 0.5814854 0.6091497 0.6094884 0.6143718 0.7464158 0.8135965 0.8856061 0.9634529 0.9666411 0.9676151 1.0978415 1.1198607 1.1582685 1.2514607 1.2924110 1.4165088 1.4204569 1.4669324 1.4962871 1.5331292 1.5651880 1.5810792 1.6084291 1.6476419 1.6907496 1.7068461 1.7496285 1.7753343 1.8153982 1.8265430 1.8481727 1.9263497 1.9306402 1.9554252 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12162 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142436 -3.2142216 -1.9877522 -1.9874719 -1.9839680 -1.9835522 -1.9834307 -1.9834057 -1.9816231 -1.9813607 -1.9780049 -1.9778693 -1.9777462 -1.9775054 -1.9771984 -1.9770792 -1.9768831 -1.9766337 -1.9749349 -1.9744277 -1.9732944 -1.9728762 -0.4276914 -0.2625992 -0.1613482 -0.1362686 0.1669807 0.2422715 0.3216709 0.3408021 0.4007579 0.4602467 0.5088981 0.5332945 0.5450768 0.5460715 0.5814936 0.6091587 0.6095003 0.6143943 0.7463777 0.8134882 0.8862713 0.9638357 0.9667977 0.9677329 1.0978359 1.1198749 1.1573493 1.2513989 1.2923161 1.4169594 1.4206664 1.4669868 1.4961270 1.5331370 1.5651560 1.5809669 1.6083934 1.6473493 1.6906419 1.7063396 1.7490691 1.7758888 1.8156335 1.8262560 1.8483710 1.9256473 1.9300736 1.9551828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12050 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142436 -3.2142216 -1.9877523 -1.9874717 -1.9839684 -1.9835519 -1.9834307 -1.9834056 -1.9816233 -1.9813606 -1.9780051 -1.9778691 -1.9777464 -1.9775052 -1.9771982 -1.9770795 -1.9768830 -1.9766341 -1.9749355 -1.9744274 -1.9732944 -1.9728759 -0.4277646 -0.2623337 -0.1615147 -0.1362907 0.1669853 0.2421379 0.3221790 0.3405908 0.4007364 0.4597932 0.5088689 0.5333217 0.5450718 0.5460690 0.5815019 0.6091677 0.6095120 0.6144167 0.7463399 0.8133810 0.8869361 0.9642162 0.9669529 0.9678496 1.0978304 1.1198889 1.1564322 1.2513377 1.2922217 1.4174067 1.4208760 1.4670453 1.4959655 1.5331408 1.5651250 1.5808554 1.6083597 1.6470610 1.6905358 1.7058350 1.7485103 1.7764436 1.8158723 1.8259713 1.8485677 1.9249457 1.9295050 1.9549451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11937 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397249 -3.2397061 -3.2142436 -3.2142216 -1.9877525 -1.9874715 -1.9839687 -1.9835516 -1.9834306 -1.9834055 -1.9816234 -1.9813604 -1.9780053 -1.9778690 -1.9777466 -1.9775050 -1.9771980 -1.9770798 -1.9768829 -1.9766345 -1.9749360 -1.9744270 -1.9732945 -1.9728755 -0.4278371 -0.2620694 -0.1616808 -0.1363126 0.1669898 0.2420061 0.3226871 0.3403808 0.4007137 0.4593402 0.5088399 0.5333485 0.5450668 0.5460665 0.5815104 0.6091766 0.6095237 0.6144388 0.7463026 0.8132746 0.8876006 0.9645946 0.9671065 0.9679653 1.0978250 1.1199027 1.1555172 1.2512771 1.2921278 1.4178505 1.4210856 1.4671081 1.4958027 1.5331406 1.5650952 1.5807444 1.6083282 1.6467772 1.6904313 1.7053323 1.7479520 1.7769988 1.8161148 1.8256889 1.8487630 1.9242451 1.9289343 1.9547121 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11824 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142216 -1.9877527 -1.9874714 -1.9839690 -1.9835514 -1.9834306 -1.9834054 -1.9816236 -1.9813603 -1.9780056 -1.9778688 -1.9777468 -1.9775048 -1.9771978 -1.9770801 -1.9768828 -1.9766348 -1.9749366 -1.9744267 -1.9732945 -1.9728752 -0.4279089 -0.2618065 -0.1618465 -0.1363343 0.1669941 0.2418760 0.3231952 0.3401723 0.4006897 0.4588878 0.5088113 0.5333749 0.5450619 0.5460640 0.5815191 0.6091854 0.6095353 0.6144609 0.7462658 0.8131692 0.8882646 0.9649707 0.9672586 0.9680800 1.0978197 1.1199165 1.1546044 1.2512171 1.2920344 1.4182908 1.4212953 1.4671752 1.4956386 1.5331363 1.5650663 1.5806342 1.6082988 1.6464978 1.6903284 1.7048315 1.7473944 1.7775543 1.8163607 1.8254088 1.8489567 1.9235455 1.9283619 1.9544835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11712 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252528 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142216 -1.9877529 -1.9874712 -1.9839693 -1.9835511 -1.9834306 -1.9834053 -1.9816238 -1.9813601 -1.9780058 -1.9778687 -1.9777470 -1.9775045 -1.9771976 -1.9770804 -1.9768827 -1.9766352 -1.9749371 -1.9744264 -1.9732945 -1.9728748 -0.4279800 -0.2615448 -0.1620117 -0.1363559 0.1669983 0.2417477 0.3237031 0.3399653 0.4006643 0.4584360 0.5087829 0.5334008 0.5450570 0.5460616 0.5815279 0.6091942 0.6095468 0.6144827 0.7462293 0.8130647 0.8889281 0.9653447 0.9674091 0.9681936 1.0978145 1.1199301 1.1536939 1.2511576 1.2919414 1.4187274 1.4215050 1.4672467 1.4954734 1.5331279 1.5650385 1.5805247 1.6082717 1.6462229 1.6902269 1.7043326 1.7468375 1.7781101 1.8166102 1.8251310 1.8491490 1.9228468 1.9277877 1.9542593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11599 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142215 -1.9877530 -1.9874710 -1.9839697 -1.9835508 -1.9834305 -1.9834053 -1.9816239 -1.9813599 -1.9780060 -1.9778685 -1.9777472 -1.9775043 -1.9771974 -1.9770807 -1.9768826 -1.9766356 -1.9749377 -1.9744261 -1.9732945 -1.9728745 -0.4280504 -0.2612845 -0.1621765 -0.1363772 0.1670022 0.2416211 0.3242110 0.3397597 0.4006375 0.4579850 0.5087547 0.5334263 0.5450521 0.5460591 0.5815367 0.6092029 0.6095583 0.6145044 0.7461933 0.8129611 0.8895910 0.9657163 0.9675582 0.9683062 1.0978095 1.1199436 1.1527858 1.2510987 1.2918490 1.4191603 1.4217146 1.4673227 1.4953070 1.5331155 1.5650115 1.5804159 1.6082467 1.6459525 1.6901270 1.7038357 1.7462814 1.7786663 1.8168632 1.8248555 1.8493398 1.9221492 1.9272119 1.9540393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11486 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446575 -3.2446492 -3.2397250 -3.2397061 -3.2142436 -3.2142215 -1.9877532 -1.9874708 -1.9839700 -1.9835506 -1.9834305 -1.9834052 -1.9816241 -1.9813598 -1.9780062 -1.9778684 -1.9777474 -1.9775041 -1.9771972 -1.9770810 -1.9768825 -1.9766359 -1.9749382 -1.9744257 -1.9732946 -1.9728742 -0.4281202 -0.2610255 -0.1623409 -0.1363984 0.1670060 0.2414963 0.3247187 0.3395556 0.4006094 0.4575346 0.5087268 0.5334514 0.5450473 0.5460567 0.5815458 0.6092115 0.6095697 0.6145260 0.7461576 0.8128585 0.8902532 0.9660857 0.9677057 0.9684177 1.0978045 1.1199569 1.1518801 1.2510403 1.2917571 1.4195893 1.4219242 1.4674032 1.4951395 1.5330988 1.5649855 1.5803077 1.6082239 1.6456867 1.6900287 1.7033408 1.7457262 1.7792227 1.8171195 1.8245823 1.8495290 1.9214525 1.9266347 1.9538235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3074.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11374 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446576 -3.2446492 -3.2397250 -3.2397060 -3.2142437 -3.2142215 -1.9877534 -1.9874707 -1.9839703 -1.9835503 -1.9834305 -1.9834051 -1.9816242 -1.9813596 -1.9780065 -1.9778682 -1.9777476 -1.9775039 -1.9771969 -1.9770813 -1.9768824 -1.9766363 -1.9749387 -1.9744254 -1.9732946 -1.9728738 -0.4281893 -0.2607679 -0.1625048 -0.1364194 0.1670097 0.2413732 0.3252264 0.3393529 0.4005799 0.4570852 0.5086992 0.5334761 0.5450425 0.5460543 0.5815549 0.6092201 0.6095810 0.6145473 0.7461224 0.8127568 0.8909147 0.9664529 0.9678517 0.9685282 1.0977997 1.1199701 1.1509770 1.2509825 1.2916656 1.4200145 1.4221336 1.4674883 1.4949710 1.5330780 1.5649603 1.5802004 1.6082034 1.6454254 1.6899318 1.7028480 1.7451720 1.7797794 1.8173793 1.8243115 1.8497167 1.9207569 1.9260562 1.9536118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4611.841 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11261 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446576 -3.2446492 -3.2397250 -3.2397060 -3.2142437 -3.2142215 -1.9877535 -1.9874705 -1.9839706 -1.9835501 -1.9834305 -1.9834050 -1.9816244 -1.9813595 -1.9780067 -1.9778681 -1.9777478 -1.9775037 -1.9771967 -1.9770816 -1.9768823 -1.9766367 -1.9749393 -1.9744251 -1.9732946 -1.9728735 -0.4282578 -0.2605116 -0.1626681 -0.1364402 0.1670131 0.2412518 0.3257338 0.3391518 0.4005489 0.4566365 0.5086719 0.5335004 0.5450377 0.5460519 0.5815641 0.6092285 0.6095922 0.6145686 0.7460876 0.8126561 0.8915753 0.9668177 0.9679962 0.9686377 1.0977949 1.1199832 1.1500764 1.2509253 1.2915747 1.4204356 1.4223430 1.4675781 1.4948015 1.5330529 1.5649359 1.5800937 1.6081851 1.6451687 1.6898364 1.7023573 1.7446189 1.7803363 1.8176423 1.8240429 1.8499029 1.9200623 1.9254765 1.9534039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2869.590 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11149 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446576 -3.2446492 -3.2397250 -3.2397060 -3.2142437 -3.2142215 -1.9877537 -1.9874703 -1.9839709 -1.9835498 -1.9834304 -1.9834049 -1.9816245 -1.9813593 -1.9780069 -1.9778679 -1.9777480 -1.9775035 -1.9771965 -1.9770819 -1.9768822 -1.9766370 -1.9749398 -1.9744248 -1.9732946 -1.9728732 -0.4283255 -0.2602568 -0.1628310 -0.1364608 0.1670164 0.2411321 0.3262411 0.3389522 0.4005165 0.4561888 0.5086448 0.5335243 0.5450330 0.5460495 0.5815734 0.6092370 0.6096033 0.6145896 0.7460532 0.8125563 0.8922350 0.9671802 0.9681391 0.9687461 1.0977903 1.1199962 1.1491784 1.2508686 1.2914843 1.4208525 1.4225522 1.4676726 1.4946310 1.5330235 1.5649122 1.5799878 1.6081691 1.6449166 1.6897425 1.7018686 1.7440669 1.7808935 1.8179087 1.8237768 1.8500875 1.9193689 1.9248956 1.9532000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 883.736 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11036 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252527 -3.2446574 -3.2446481 -3.2397247 -3.2397059 -3.2142436 -3.2142214 -1.9877522 -1.9874482 -1.9839603 -1.9835465 -1.9834304 -1.9833858 -1.9815992 -1.9813323 -1.9779933 -1.9778625 -1.9777424 -1.9775013 -1.9771947 -1.9770716 -1.9768815 -1.9766285 -1.9749402 -1.9744243 -1.9732931 -1.9728728 -0.4283926 -0.2600032 -0.1629932 -0.1364812 0.1670196 0.2410141 0.3267482 0.3387540 0.4004828 0.4557422 0.5086243 0.5335501 0.5450306 0.5460557 0.5815843 0.6092512 0.6096149 0.6146143 0.7460195 0.8124576 0.8928946 0.9675406 0.9682806 0.9688539 1.0977861 1.1200093 1.1482833 1.2508137 1.2913959 1.4212659 1.4227649 1.4677739 1.4944597 1.5329905 1.5648893 1.5798855 1.6081557 1.6446710 1.6896510 1.7013885 1.7435183 1.7814558 1.8181785 1.8235157 1.8502861 1.9186772 1.9243175 1.9530075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2819.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10923 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397059 -3.2142436 -3.2142214 -1.9877524 -1.9874481 -1.9839606 -1.9835462 -1.9834303 -1.9833857 -1.9815994 -1.9813322 -1.9779935 -1.9778623 -1.9777426 -1.9775011 -1.9771945 -1.9770719 -1.9768814 -1.9766289 -1.9749407 -1.9744240 -1.9732931 -1.9728725 -0.4284590 -0.2597512 -0.1631550 -0.1365015 0.1670225 0.2408978 0.3272551 0.3385575 0.4004474 0.4552965 0.5085978 0.5335732 0.5450260 0.5460533 0.5815938 0.6092595 0.6096259 0.6146350 0.7459859 0.8123597 0.8935523 0.9678984 0.9684205 0.9689602 1.0977816 1.1200220 1.1473909 1.2507582 1.2913066 1.4216743 1.4229737 1.4678780 1.4942875 1.5329525 1.5648670 1.5797810 1.6081443 1.6444282 1.6895600 1.7009042 1.7429688 1.7820134 1.8184514 1.8232542 1.8504676 1.9179859 1.9237349 1.9528108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10811 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252620 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877496 -1.9874480 -1.9839609 -1.9835459 -1.9834303 -1.9833855 -1.9815996 -1.9813320 -1.9779936 -1.9778622 -1.9777428 -1.9775009 -1.9771944 -1.9770695 -1.9768748 -1.9766293 -1.9749412 -1.9743909 -1.9732931 -1.9728721 -0.4285247 -0.2595007 -0.1633162 -0.1365215 0.1670253 0.2407833 0.3277618 0.3383625 0.4004104 0.4548520 0.5085735 0.5335960 0.5450214 0.5460510 0.5816034 0.6092677 0.6096406 0.6146555 0.7459527 0.8122628 0.8942088 0.9682539 0.9685591 0.9690655 1.0977773 1.1200346 1.1465014 1.2507036 1.2912178 1.4220790 1.4231823 1.4679872 1.4941145 1.5329103 1.5648453 1.5796774 1.6081351 1.6441902 1.6894704 1.7004221 1.7424207 1.7825712 1.8187274 1.8229951 1.8506483 1.9172958 1.9231515 1.9526178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10698 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877498 -1.9874480 -1.9839612 -1.9835456 -1.9834303 -1.9833854 -1.9815998 -1.9813319 -1.9779938 -1.9778621 -1.9777430 -1.9775007 -1.9771942 -1.9770698 -1.9768747 -1.9766297 -1.9749417 -1.9743907 -1.9732931 -1.9728718 -0.4285897 -0.2592517 -0.1634768 -0.1365414 0.1670279 0.2406703 0.3282682 0.3381690 0.4003719 0.4544087 0.5085475 0.5336183 0.5450168 0.5460487 0.5816130 0.6092759 0.6096514 0.6146759 0.7459200 0.8121668 0.8948642 0.9686070 0.9686961 0.9691697 1.0977730 1.1200470 1.1456149 1.2506492 1.2911295 1.4224785 1.4233907 1.4681013 1.4939408 1.5328636 1.5648241 1.5795745 1.6081283 1.6439568 1.6893823 1.6999423 1.7418740 1.7831291 1.8190065 1.8227384 1.8508266 1.9166068 1.9225675 1.9524282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10586 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877499 -1.9874479 -1.9839615 -1.9835454 -1.9834302 -1.9833854 -1.9815999 -1.9813317 -1.9779939 -1.9778619 -1.9777433 -1.9775005 -1.9771940 -1.9770700 -1.9768747 -1.9766300 -1.9749422 -1.9743904 -1.9732931 -1.9728715 -0.4286541 -0.2590041 -0.1636368 -0.1365611 0.1670303 0.2405591 0.3287744 0.3379770 0.4003317 0.4539665 0.5085217 0.5336403 0.5450123 0.5460464 0.5816227 0.6092839 0.6096621 0.6146961 0.7458876 0.8120718 0.8955182 0.9688315 0.9689578 0.9692729 1.0977689 1.1200593 1.1447315 1.2505954 1.2910418 1.4228734 1.4235987 1.4682203 1.4937664 1.5328125 1.5648036 1.5794724 1.6081237 1.6437281 1.6892956 1.6994647 1.7413289 1.7836872 1.8192888 1.8224841 1.8510034 1.9159190 1.9219828 1.9522420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10473 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446574 -3.2446481 -3.2397247 -3.2397057 -3.2142430 -3.2142214 -1.9877501 -1.9874478 -1.9839618 -1.9835451 -1.9834302 -1.9833853 -1.9816001 -1.9813316 -1.9779941 -1.9778618 -1.9777435 -1.9775003 -1.9771938 -1.9770703 -1.9768746 -1.9766304 -1.9749427 -1.9743902 -1.9732931 -1.9728712 -0.4287178 -0.2587581 -0.1637962 -0.1365806 0.1670326 0.2404495 0.3292802 0.3377867 0.4002899 0.4535257 0.5084962 0.5336618 0.5450079 0.5460442 0.5816324 0.6092919 0.6096727 0.6147162 0.7458556 0.8119778 0.8961709 0.9689654 0.9693061 0.9693750 1.0977648 1.1200715 1.1438512 1.2505421 1.2909547 1.4232636 1.4238065 1.4683445 1.4935914 1.5327570 1.5647835 1.5793711 1.6081215 1.6435041 1.6892103 1.6989895 1.7407854 1.7842454 1.8195740 1.8222321 1.8511786 1.9152324 1.9213978 1.9520592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10360 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142430 -3.2142213 -1.9877503 -1.9874477 -1.9839620 -1.9835448 -1.9834301 -1.9833852 -1.9816003 -1.9813315 -1.9779943 -1.9778617 -1.9777437 -1.9775001 -1.9771936 -1.9770706 -1.9768746 -1.9766307 -1.9749432 -1.9743900 -1.9732931 -1.9728709 -0.4287808 -0.2585136 -0.1639550 -0.1365999 0.1670347 0.2403415 0.3297858 0.3375979 0.4002465 0.4530863 0.5084710 0.5336831 0.5450034 0.5460419 0.5816422 0.6092998 0.6096832 0.6147360 0.7458240 0.8118846 0.8968221 0.9690978 0.9694760 0.9696520 1.0977608 1.1200835 1.1429741 1.2504895 1.2908681 1.4236491 1.4240138 1.4684738 1.4934158 1.5326970 1.5647638 1.5792706 1.6081216 1.6432849 1.6891263 1.6985166 1.7402435 1.7848037 1.8198623 1.8219826 1.8513522 1.9145471 1.9208123 1.9518796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10248 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142430 -3.2142213 -1.9877504 -1.9874476 -1.9839623 -1.9835446 -1.9834301 -1.9833852 -1.9816005 -1.9813313 -1.9779944 -1.9778616 -1.9777439 -1.9774999 -1.9771934 -1.9770709 -1.9768745 -1.9766311 -1.9749437 -1.9743897 -1.9732931 -1.9728706 -0.4288432 -0.2582707 -0.1641130 -0.1366190 0.1670367 0.2402352 0.3302910 0.3374108 0.4002013 0.4526483 0.5084460 0.5337039 0.5449991 0.5460397 0.5816521 0.6093077 0.6096937 0.6147557 0.7457928 0.8117925 0.8974717 0.9692286 0.9695760 0.9699955 1.0977570 1.1200954 1.1421004 1.2504374 1.2907821 1.4240297 1.4242208 1.4686084 1.4932397 1.5326325 1.5647446 1.5791709 1.6081240 1.6430703 1.6890437 1.6980462 1.7397035 1.7853620 1.8201535 1.8217355 1.8515242 1.9138630 1.9202266 1.9517032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10135 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142430 -3.2142213 -1.9877506 -1.9874475 -1.9839626 -1.9835443 -1.9834301 -1.9833851 -1.9816007 -1.9813312 -1.9779946 -1.9778614 -1.9777441 -1.9774997 -1.9771932 -1.9770712 -1.9768744 -1.9766315 -1.9749442 -1.9743895 -1.9732931 -1.9728703 -0.4289048 -0.2580294 -0.1642704 -0.1366379 0.1670385 0.2401305 0.3307958 0.3372252 0.4001544 0.4522119 0.5084213 0.5337245 0.5449947 0.5460375 0.5816619 0.6093154 0.6097040 0.6147752 0.7457621 0.8117013 0.8981197 0.9693580 0.9696749 0.9703365 1.0977532 1.1201072 1.1412301 1.2503858 1.2906967 1.4244053 1.4244274 1.4687481 1.4930631 1.5325636 1.5647258 1.5790720 1.6081287 1.6428606 1.6889625 1.6975781 1.7391653 1.7859205 1.8204477 1.8214908 1.8516946 1.9131802 1.9196406 1.9515299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10023 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397247 -3.2397056 -3.2142431 -3.2142213 -1.9877508 -1.9874474 -1.9839628 -1.9835440 -1.9834300 -1.9833850 -1.9816008 -1.9813310 -1.9779947 -1.9778613 -1.9777443 -1.9774995 -1.9771930 -1.9770714 -1.9768744 -1.9766318 -1.9749447 -1.9743893 -1.9732931 -1.9728700 -0.4289658 -0.2577897 -0.1644270 -0.1366567 0.1670401 0.2400274 0.3313002 0.3370413 0.4001058 0.4517770 0.5083969 0.5337446 0.5449904 0.5460354 0.5816718 0.6093231 0.6097143 0.6147945 0.7457317 0.8116111 0.8987659 0.9694859 0.9697728 0.9706750 1.0977495 1.1201189 1.1403632 1.2503349 1.2906118 1.4246335 1.4247759 1.4688932 1.4928861 1.5324901 1.5647073 1.5789740 1.6081358 1.6426556 1.6888827 1.6971126 1.7386291 1.7864789 1.8207447 1.8212485 1.8518634 1.9124986 1.9190546 1.9513596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2631.844 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09910 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877509 -1.9874473 -1.9839631 -1.9835438 -1.9834300 -1.9833850 -1.9816010 -1.9813309 -1.9779949 -1.9778612 -1.9777444 -1.9774993 -1.9771928 -1.9770717 -1.9768743 -1.9766322 -1.9749451 -1.9743890 -1.9732931 -1.9728697 -0.4290262 -0.2575516 -0.1645830 -0.1366752 0.1670416 0.2399259 0.3318043 0.3368590 0.4000554 0.4513437 0.5083727 0.5337644 0.5449862 0.5460332 0.5816818 0.6093307 0.6097244 0.6148136 0.7457016 0.8115218 0.8994104 0.9696124 0.9698696 0.9710111 1.0977459 1.1201304 1.1395000 1.2502845 1.2905276 1.4248391 1.4251414 1.4690435 1.4927087 1.5324122 1.5646891 1.5788767 1.6081451 1.6424553 1.6888041 1.6966496 1.7380949 1.7870373 1.8210087 1.8210445 1.8520305 1.9118185 1.9184686 1.9511924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09797 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877511 -1.9874472 -1.9839634 -1.9835435 -1.9834300 -1.9833849 -1.9816012 -1.9813307 -1.9779950 -1.9778611 -1.9777446 -1.9774991 -1.9771927 -1.9770720 -1.9768743 -1.9766325 -1.9749456 -1.9743888 -1.9732931 -1.9728694 -0.4290858 -0.2573152 -0.1647381 -0.1366936 0.1670429 0.2398260 0.3323079 0.3366783 0.4000031 0.4509122 0.5083488 0.5337839 0.5449819 0.5460311 0.5816917 0.6093383 0.6097345 0.6148326 0.7456720 0.8114335 0.9000529 0.9697373 0.9699654 0.9713447 1.0977424 1.1201418 1.1386404 1.2502346 1.2904440 1.4250443 1.4255017 1.4691992 1.4925310 1.5323297 1.5646712 1.5787803 1.6081568 1.6422598 1.6887269 1.6961891 1.7375628 1.7875958 1.8207713 1.8213471 1.8521960 1.9111397 1.9178826 1.9510281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09685 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252526 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877512 -1.9874471 -1.9839636 -1.9835433 -1.9834299 -1.9833848 -1.9816014 -1.9813306 -1.9779952 -1.9778609 -1.9777448 -1.9774989 -1.9771925 -1.9770723 -1.9768742 -1.9766328 -1.9749461 -1.9743886 -1.9732930 -1.9728691 -0.4291447 -0.2570804 -0.1648925 -0.1367117 0.1670441 0.2397277 0.3328110 0.3364993 0.3999490 0.4504824 0.5083252 0.5338031 0.5449778 0.5460290 0.5817017 0.6093457 0.6097445 0.6148514 0.7456428 0.8113462 0.9006935 0.9698607 0.9700601 0.9716757 1.0977389 1.1201530 1.1377846 1.2501854 1.2903609 1.4252488 1.4258567 1.4693603 1.4923531 1.5322427 1.5646536 1.5786848 1.6081708 1.6420690 1.6886510 1.6957312 1.7370329 1.7881541 1.8205363 1.8216525 1.8523599 1.9104622 1.9172968 1.9508666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09572 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142213 -1.9877514 -1.9874470 -1.9839639 -1.9835430 -1.9834299 -1.9833848 -1.9816015 -1.9813305 -1.9779953 -1.9778608 -1.9777450 -1.9774987 -1.9771923 -1.9770725 -1.9768741 -1.9766332 -1.9749465 -1.9743883 -1.9732930 -1.9728688 -0.4292030 -0.2568474 -0.1650461 -0.1367297 0.1670451 0.2396310 0.3333136 0.3363220 0.3998930 0.4500546 0.5083018 0.5338219 0.5449736 0.5460269 0.5817116 0.6093531 0.6097544 0.6148700 0.7456139 0.8112598 0.9013319 0.9699826 0.9701537 0.9720043 1.0977356 1.1201642 1.1369327 1.2501367 1.2902785 1.4254528 1.4262065 1.4695268 1.4921749 1.5321512 1.5646362 1.5785901 1.6081871 1.6418830 1.6885764 1.6952760 1.7365053 1.7887124 1.8203039 1.8219605 1.8525221 1.9097862 1.9167112 1.9507079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09459 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877515 -1.9874469 -1.9839641 -1.9835428 -1.9834299 -1.9833847 -1.9816017 -1.9813303 -1.9779955 -1.9778607 -1.9777452 -1.9774985 -1.9771921 -1.9770728 -1.9768741 -1.9766335 -1.9749470 -1.9743881 -1.9732930 -1.9728685 -0.4292606 -0.2566161 -0.1651989 -0.1367475 0.1670460 0.2395358 0.3338157 0.3361464 0.3998350 0.4496286 0.5082787 0.5338404 0.5449696 0.5460249 0.5817216 0.6093604 0.6097642 0.6148884 0.7455855 0.8111744 0.9019681 0.9701031 0.9702462 0.9723303 1.0977323 1.1201752 1.1360847 1.2500886 1.2901967 1.4256562 1.4265508 1.4696988 1.4919966 1.5320551 1.5646189 1.5784963 1.6082056 1.6417017 1.6885031 1.6948235 1.7359800 1.7892706 1.8200738 1.8222711 1.8526827 1.9091117 1.9161260 1.9505521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09347 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877517 -1.9874468 -1.9839644 -1.9835426 -1.9834298 -1.9833846 -1.9816018 -1.9813302 -1.9779956 -1.9778606 -1.9777454 -1.9774984 -1.9771919 -1.9770731 -1.9768740 -1.9766339 -1.9749474 -1.9743879 -1.9732930 -1.9728683 -0.4293176 -0.2563865 -0.1653509 -0.1367650 0.1670467 0.2394422 0.3343173 0.3359725 0.3997751 0.4492047 0.5082559 0.5338585 0.5449655 0.5460229 0.5817316 0.6093677 0.6097739 0.6149066 0.7455574 0.8110900 0.9026021 0.9702220 0.9703377 0.9726537 1.0977291 1.1201860 1.1352408 1.2500410 1.2901156 1.4258589 1.4268898 1.4698762 1.4918182 1.5319544 1.5646019 1.5784033 1.6082264 1.6415252 1.6884310 1.6943737 1.7354572 1.7898286 1.8198463 1.8225843 1.8528416 1.9084386 1.9155411 1.9503989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09234 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877518 -1.9874467 -1.9839646 -1.9835423 -1.9834298 -1.9833846 -1.9816020 -1.9813301 -1.9779958 -1.9778605 -1.9777455 -1.9774982 -1.9771917 -1.9770733 -1.9768740 -1.9766342 -1.9749478 -1.9743877 -1.9732930 -1.9728680 -0.4293738 -0.2561586 -0.1655019 -0.1367824 0.1670473 0.2393501 0.3348183 0.3358002 0.3997131 0.4487829 0.5082333 0.5338764 0.5449615 0.5460208 0.5817416 0.6093748 0.6097835 0.6149247 0.7455297 0.8110065 0.9032336 0.9703395 0.9704282 0.9729746 1.0977260 1.1201968 1.1344010 1.2499940 1.2900351 1.4260610 1.4272232 1.4700590 1.4916398 1.5318492 1.5645850 1.5783113 1.6082495 1.6413534 1.6883602 1.6939266 1.7349369 1.7903864 1.8196212 1.8229001 1.8529989 1.9077671 1.9149567 1.9502484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09122 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142431 -3.2142212 -1.9877520 -1.9874466 -1.9839648 -1.9835421 -1.9834298 -1.9833845 -1.9816022 -1.9813299 -1.9779959 -1.9778604 -1.9777457 -1.9774980 -1.9771916 -1.9770736 -1.9768739 -1.9766345 -1.9749483 -1.9743875 -1.9732930 -1.9728677 -0.4294294 -0.2559326 -0.1656521 -0.1367996 0.1670478 0.2392595 0.3353186 0.3356297 0.3996492 0.4483633 0.5082110 0.5338939 0.5449576 0.5460189 0.5817515 0.6093819 0.6097930 0.6149425 0.7455023 0.8109240 0.9038627 0.9704555 0.9705175 0.9732928 1.0977230 1.1202074 1.1335655 1.2499476 1.2899552 1.4262623 1.4275511 1.4702473 1.4914613 1.5317395 1.5645682 1.5782201 1.6082748 1.6411863 1.6882906 1.6934824 1.7344193 1.7909441 1.8193986 1.8232183 1.8531544 1.9070971 1.9143729 1.9501004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09009 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397056 -3.2142432 -3.2142212 -1.9877521 -1.9874466 -1.9839651 -1.9835419 -1.9834297 -1.9833844 -1.9816023 -1.9813298 -1.9779960 -1.9778603 -1.9777459 -1.9774978 -1.9771914 -1.9770739 -1.9768738 -1.9766349 -1.9749487 -1.9743872 -1.9732929 -1.9728674 -0.4294843 -0.2557084 -0.1658014 -0.1368166 0.1670481 0.2391705 0.3354609 0.3358183 0.3995831 0.4479459 0.5081890 0.5339111 0.5449536 0.5460169 0.5817615 0.6093889 0.6098024 0.6149602 0.7454754 0.8108425 0.9044891 0.9705700 0.9706058 0.9736085 1.0977200 1.1202179 1.1327344 1.2499018 1.2898760 1.4264629 1.4278734 1.4704411 1.4912830 1.5316252 1.5645514 1.5781298 1.6083023 1.6410238 1.6882223 1.6930410 1.7339043 1.7915015 1.8191786 1.8235390 1.8533083 1.9064287 1.9137897 1.9499551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4511.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08896 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446481 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877523 -1.9874465 -1.9839653 -1.9835416 -1.9834297 -1.9833844 -1.9816025 -1.9813297 -1.9779962 -1.9778602 -1.9777460 -1.9774976 -1.9771912 -1.9770741 -1.9768738 -1.9766352 -1.9749491 -1.9743870 -1.9732929 -1.9728672 -0.4295385 -0.2554860 -0.1659498 -0.1368334 0.1670483 0.2390830 0.3352939 0.3363174 0.3995149 0.4475309 0.5081673 0.5339280 0.5449498 0.5460150 0.5817714 0.6093958 0.6098118 0.6149776 0.7454488 0.8107620 0.9051129 0.9706831 0.9706930 0.9739215 1.0977172 1.1202282 1.1319077 1.2498565 1.2897975 1.4266626 1.4281900 1.4706403 1.4911047 1.5315065 1.5645348 1.5780404 1.6083319 1.6408661 1.6881552 1.6926026 1.7333921 1.7920586 1.8189610 1.8238621 1.8534605 1.9057619 1.9132071 1.9498123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08784 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252621 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877524 -1.9874464 -1.9839655 -1.9835414 -1.9834296 -1.9833843 -1.9816026 -1.9813295 -1.9779963 -1.9778600 -1.9777462 -1.9774974 -1.9771910 -1.9770744 -1.9768737 -1.9766355 -1.9749496 -1.9743868 -1.9732929 -1.9728669 -0.4295920 -0.2552655 -0.1660972 -0.1368500 0.1670484 0.2389970 0.3351286 0.3368157 0.3994446 0.4471182 0.5081458 0.5339447 0.5449460 0.5460130 0.5817813 0.6094027 0.6098210 0.6149949 0.7454226 0.8106824 0.9057338 0.9707792 0.9707947 0.9742319 1.0977144 1.1202384 1.1310856 1.2498118 1.2897196 1.4268616 1.4285010 1.4708450 1.4909266 1.5313831 1.5645182 1.5779519 1.6083638 1.6407129 1.6880892 1.6921671 1.7328828 1.7926154 1.8187459 1.8241874 1.8536110 1.9050968 1.9126254 1.9496720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08671 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877525 -1.9874463 -1.9839658 -1.9835412 -1.9834296 -1.9833842 -1.9816028 -1.9813294 -1.9779965 -1.9778599 -1.9777464 -1.9774973 -1.9771908 -1.9770746 -1.9768736 -1.9766358 -1.9749500 -1.9743866 -1.9732929 -1.9728667 -0.4296449 -0.2550468 -0.1662436 -0.1368664 0.1670483 0.2389124 0.3349651 0.3373132 0.3993721 0.4467081 0.5081246 0.5339610 0.5449422 0.5460111 0.5817912 0.6094095 0.6098301 0.6150120 0.7453968 0.8106039 0.9063519 0.9708642 0.9709047 0.9745397 1.0977116 1.1202485 1.1302682 1.2497677 1.2896424 1.4270597 1.4288063 1.4710551 1.4907487 1.5312553 1.5645017 1.5778644 1.6083978 1.6405645 1.6880245 1.6917346 1.7323765 1.7931718 1.8185334 1.8245151 1.8537598 1.9044334 1.9120445 1.9495341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08559 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142212 -1.9877527 -1.9874462 -1.9839660 -1.9835409 -1.9834296 -1.9833842 -1.9816029 -1.9813293 -1.9779966 -1.9778598 -1.9777465 -1.9774971 -1.9771907 -1.9770749 -1.9768736 -1.9766361 -1.9749504 -1.9743864 -1.9732928 -1.9728664 -0.4296970 -0.2548301 -0.1663890 -0.1368826 0.1670481 0.2388293 0.3348033 0.3378100 0.3992974 0.4463006 0.5081036 0.5339770 0.5449384 0.5460093 0.5818010 0.6094162 0.6098391 0.6150289 0.7453713 0.8105263 0.9069669 0.9709482 0.9710134 0.9748447 1.0977090 1.1202585 1.1294556 1.2497241 1.2895660 1.4272569 1.4291058 1.4712706 1.4905711 1.5311230 1.5644851 1.5777777 1.6084339 1.6404206 1.6879610 1.6913052 1.7318732 1.7937278 1.8183233 1.8248450 1.8539069 1.9037717 1.9114645 1.9493986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08446 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877528 -1.9874461 -1.9839662 -1.9835407 -1.9834295 -1.9833841 -1.9816030 -1.9813291 -1.9779967 -1.9778597 -1.9777467 -1.9774969 -1.9771905 -1.9770751 -1.9768735 -1.9766364 -1.9749508 -1.9743862 -1.9732928 -1.9728661 -0.4297485 -0.2546153 -0.1665334 -0.1368986 0.1670478 0.2387477 0.3346433 0.3383060 0.3992204 0.4458957 0.5080830 0.5339927 0.5449347 0.5460074 0.5818108 0.6094228 0.6098481 0.6150456 0.7453462 0.8104496 0.9075788 0.9710311 0.9711205 0.9751471 1.0977064 1.1202683 1.1286478 1.2496811 1.2894902 1.4274532 1.4293996 1.4714915 1.4903939 1.5309863 1.5644686 1.5776920 1.6084721 1.6402813 1.6878986 1.6908788 1.7313730 1.7942835 1.8181158 1.8251770 1.8540522 1.9031119 1.9108855 1.9492655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08333 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877529 -1.9874460 -1.9839664 -1.9835405 -1.9834295 -1.9833841 -1.9816032 -1.9813290 -1.9779969 -1.9778596 -1.9777468 -1.9774967 -1.9771903 -1.9770754 -1.9768734 -1.9766368 -1.9749512 -1.9743860 -1.9732928 -1.9728659 -0.4297994 -0.2544025 -0.1666768 -0.1369144 0.1670474 0.2386676 0.3344851 0.3388010 0.3991411 0.4454935 0.5080626 0.5340081 0.5449311 0.5460056 0.5818206 0.6094293 0.6098569 0.6150621 0.7453215 0.8103740 0.9081874 0.9711130 0.9712262 0.9754468 1.0977039 1.1202780 1.1278451 1.2496387 1.2894152 1.4276485 1.4296876 1.4717177 1.4902170 1.5308451 1.5644521 1.5776073 1.6085123 1.6401465 1.6878374 1.6904557 1.7308761 1.7948386 1.8179109 1.8255112 1.8541959 1.9024538 1.9103076 1.9491347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08221 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877531 -1.9874460 -1.9839667 -1.9835403 -1.9834294 -1.9833840 -1.9816033 -1.9813289 -1.9779970 -1.9778595 -1.9777470 -1.9774966 -1.9771901 -1.9770756 -1.9768734 -1.9766371 -1.9749516 -1.9743858 -1.9732928 -1.9728656 -0.4298495 -0.2541916 -0.1668191 -0.1369300 0.1670469 0.2385889 0.3343288 0.3392952 0.3990594 0.4450943 0.5080424 0.5340233 0.5449275 0.5460038 0.5818303 0.6094358 0.6098656 0.6150785 0.7452972 0.8102993 0.9087927 0.9711938 0.9713304 0.9757437 1.0977014 1.1202875 1.1270475 1.2495968 1.2893408 1.4278428 1.4299699 1.4719493 1.4900405 1.5306995 1.5644355 1.5775234 1.6085545 1.6400162 1.6877773 1.6900357 1.7303825 1.7953932 1.8177085 1.8258474 1.8543378 1.9017977 1.9097308 1.9490062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08108 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877532 -1.9874459 -1.9839669 -1.9835401 -1.9834294 -1.9833839 -1.9816034 -1.9813288 -1.9779971 -1.9778594 -1.9777471 -1.9774964 -1.9771900 -1.9770759 -1.9768733 -1.9766374 -1.9749520 -1.9743856 -1.9732927 -1.9728654 -0.4298990 -0.2539828 -0.1669602 -0.1369454 0.1670462 0.2385116 0.3341742 0.3397884 0.3989754 0.4446979 0.5080226 0.5340382 0.5449239 0.5460020 0.5818400 0.6094421 0.6098742 0.6150946 0.7452732 0.8102257 0.9093945 0.9712735 0.9714332 0.9760379 1.0976990 1.1202970 1.1262552 1.2495555 1.2892672 1.4280361 1.4302464 1.4721860 1.4898646 1.5305495 1.5644189 1.5774406 1.6085987 1.6398904 1.6877184 1.6896190 1.7298923 1.7959472 1.8175087 1.8261856 1.8544779 1.9011435 1.9091553 1.9488800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07995 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877533 -1.9874458 -1.9839671 -1.9835399 -1.9834294 -1.9833839 -1.9816036 -1.9813286 -1.9779973 -1.9778593 -1.9777472 -1.9774962 -1.9771898 -1.9770761 -1.9768732 -1.9766377 -1.9749524 -1.9743854 -1.9732927 -1.9728652 -0.4299477 -0.2537760 -0.1671003 -0.1369605 0.1670455 0.2384357 0.3340215 0.3402807 0.3988890 0.4443045 0.5080030 0.5340527 0.5449204 0.5460003 0.5818496 0.6094484 0.6098828 0.6151105 0.7452495 0.8101530 0.9099927 0.9713521 0.9715345 0.9763293 1.0976967 1.1203063 1.1254683 1.2495148 1.2891943 1.4282283 1.4305171 1.4724280 1.4896892 1.5303951 1.5644022 1.5773587 1.6086449 1.6397690 1.6876606 1.6892056 1.7294055 1.7965006 1.8173114 1.8265257 1.8546163 1.9004913 1.9085810 1.9487561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07883 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142432 -3.2142211 -1.9877534 -1.9874457 -1.9839673 -1.9835397 -1.9834293 -1.9833838 -1.9816037 -1.9813285 -1.9779974 -1.9778592 -1.9777474 -1.9774961 -1.9771896 -1.9770764 -1.9768731 -1.9766380 -1.9749528 -1.9743852 -1.9732927 -1.9728649 -0.4299958 -0.2535712 -0.1672392 -0.1369755 0.1670446 0.2383612 0.3338706 0.3407719 0.3988001 0.4439143 0.5079837 0.5340671 0.5449170 0.5459985 0.5818592 0.6094546 0.6098912 0.6151262 0.7452263 0.8100813 0.9105872 0.9714296 0.9716343 0.9766179 1.0976945 1.1203155 1.1246868 1.2494746 1.2891222 1.4284193 1.4307820 1.4726750 1.4895144 1.5302364 1.5643855 1.5772778 1.6086929 1.6396520 1.6876039 1.6887955 1.7289224 1.7970533 1.8171167 1.8268677 1.8547530 1.8998411 1.9080080 1.9486343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07770 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142433 -3.2142211 -1.9877536 -1.9874456 -1.9839675 -1.9835395 -1.9834293 -1.9833838 -1.9816038 -1.9813284 -1.9779975 -1.9778591 -1.9777475 -1.9774959 -1.9771895 -1.9770766 -1.9768731 -1.9766382 -1.9749531 -1.9743850 -1.9732926 -1.9728647 -0.4300433 -0.2533686 -0.1673770 -0.1369903 0.1670437 0.2382881 0.3337216 0.3412620 0.3987088 0.4435273 0.5079646 0.5340811 0.5449135 0.5459968 0.5818687 0.6094608 0.6098995 0.6151417 0.7452034 0.8100106 0.9111779 0.9715061 0.9717327 0.9769038 1.0976923 1.1203245 1.1239109 1.2494351 1.2890509 1.4286092 1.4310411 1.4729271 1.4893402 1.5300734 1.5643687 1.5771978 1.6087428 1.6395394 1.6875483 1.6883889 1.7284429 1.7976053 1.8169245 1.8272115 1.8548879 1.8991930 1.9074365 1.9485147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07658 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397248 -3.2397055 -3.2142433 -3.2142211 -1.9877537 -1.9874456 -1.9839677 -1.9835393 -1.9834293 -1.9833837 -1.9816039 -1.9813283 -1.9779976 -1.9778590 -1.9777476 -1.9774957 -1.9771893 -1.9770768 -1.9768730 -1.9766385 -1.9749535 -1.9743848 -1.9732926 -1.9728645 -0.4300900 -0.2531680 -0.1675135 -0.1370049 0.1670426 0.2382164 0.3335745 0.3417509 0.3986150 0.4431435 0.5079458 0.5340949 0.5449102 0.5459951 0.5818781 0.6094668 0.6099077 0.6151571 0.7451808 0.8099409 0.9117646 0.9715814 0.9718296 0.9771868 1.0976901 1.1203334 1.1231408 1.2493960 1.2889803 1.4287979 1.4312945 1.4731842 1.4891668 1.5299062 1.5643519 1.5771189 1.6087945 1.6394310 1.6874938 1.6879858 1.7279671 1.7981565 1.8167350 1.8275570 1.8550210 1.8985470 1.9068665 1.9483973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07545 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397249 -3.2397055 -3.2142433 -3.2142211 -1.9877538 -1.9874455 -1.9839679 -1.9835391 -1.9834292 -1.9833836 -1.9816041 -1.9813281 -1.9779978 -1.9778589 -1.9777478 -1.9774956 -1.9771891 -1.9770770 -1.9768729 -1.9766388 -1.9749539 -1.9743846 -1.9732925 -1.9728642 -0.4301361 -0.2529696 -0.1676489 -0.1370193 0.1670415 0.2381461 0.3334292 0.3422387 0.3985186 0.4427631 0.5079273 0.5341084 0.5449068 0.5459935 0.5818875 0.6094728 0.6099158 0.6151722 0.7451586 0.8098721 0.9123473 0.9716557 0.9719250 0.9774669 1.0976881 1.1203422 1.1223766 1.2493576 1.2889105 1.4289853 1.4315422 1.4734462 1.4889941 1.5297348 1.5643350 1.5770409 1.6088479 1.6393269 1.6874403 1.6875862 1.7274953 1.7987068 1.8165480 1.8279042 1.8551523 1.8979033 1.9062981 1.9482820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07432 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252525 -3.2446575 -3.2446480 -3.2397249 -3.2397055 -3.2142433 -3.2142211 -1.9877539 -1.9874454 -1.9839681 -1.9835389 -1.9834292 -1.9833836 -1.9816042 -1.9813280 -1.9779979 -1.9778588 -1.9777479 -1.9774954 -1.9771890 -1.9770773 -1.9768729 -1.9766391 -1.9749542 -1.9743844 -1.9732925 -1.9728640 -0.4301814 -0.2527734 -0.1677829 -0.1370335 0.1670403 0.2380771 0.3332858 0.3427253 0.3984196 0.4423862 0.5079091 0.5341216 0.5449036 0.5459918 0.5818968 0.6094787 0.6099238 0.6151871 0.7451368 0.8098044 0.9129257 0.9717289 0.9720190 0.9777442 1.0976861 1.1203508 1.1216184 1.2493197 1.2888414 1.4291715 1.4317841 1.4737129 1.4888223 1.5295592 1.5643180 1.5769639 1.6089030 1.6392270 1.6871902 1.6873879 1.7270273 1.7992563 1.8163637 1.8282530 1.8552819 1.8972618 1.9057314 1.9481688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07320 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142211 -1.9877540 -1.9874453 -1.9839683 -1.9835387 -1.9834291 -1.9833835 -1.9816043 -1.9813279 -1.9779980 -1.9778587 -1.9777480 -1.9774953 -1.9771888 -1.9770775 -1.9768728 -1.9766394 -1.9749546 -1.9743842 -1.9732925 -1.9728638 -0.4302261 -0.2525793 -0.1679158 -0.1370475 0.1670389 0.2380095 0.3331443 0.3432105 0.3983181 0.4420129 0.5078911 0.5341346 0.5449003 0.5459902 0.5819060 0.6094845 0.6099317 0.6152018 0.7451153 0.8097377 0.9134998 0.9718011 0.9721116 0.9780186 1.0976841 1.1203594 1.1208663 1.2492824 1.2887732 1.4293563 1.4320204 1.4739844 1.4886513 1.5293796 1.5643009 1.5768879 1.6089598 1.6391312 1.6867979 1.6873366 1.7265634 1.7998047 1.8161819 1.8286033 1.8554097 1.8966227 1.9051664 1.9480577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07207 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877541 -1.9874452 -1.9839685 -1.9835385 -1.9834291 -1.9833835 -1.9816044 -1.9813278 -1.9779981 -1.9778586 -1.9777481 -1.9774951 -1.9771886 -1.9770777 -1.9768727 -1.9766397 -1.9749549 -1.9743840 -1.9732924 -1.9728636 -0.4302702 -0.2523874 -0.1680473 -0.1370613 0.1670375 0.2379432 0.3330047 0.3436944 0.3982139 0.4416432 0.5078734 0.5341474 0.5448971 0.5459886 0.5819152 0.6094902 0.6099395 0.6152163 0.7450942 0.8096719 0.9140695 0.9718721 0.9722027 0.9782901 1.0976822 1.1201204 1.1203677 1.2492457 1.2887058 1.4295398 1.4322510 1.4742604 1.4884813 1.5291959 1.5642837 1.5768130 1.6090182 1.6390395 1.6864092 1.6872863 1.7261037 1.8003522 1.8160028 1.8289551 1.8555357 1.8959860 1.9046032 1.9479487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07095 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877542 -1.9874452 -1.9839686 -1.9835383 -1.9834290 -1.9833834 -1.9816045 -1.9813276 -1.9779982 -1.9778586 -1.9777483 -1.9774949 -1.9771885 -1.9770779 -1.9768727 -1.9766399 -1.9749553 -1.9743838 -1.9732924 -1.9728633 -0.4303135 -0.2521978 -0.1681775 -0.1370748 0.1670361 0.2378782 0.3328670 0.3441769 0.3981071 0.4412772 0.5078560 0.5341599 0.5448940 0.5459870 0.5819242 0.6094958 0.6099471 0.6152307 0.7450734 0.8096072 0.9146346 0.9719421 0.9722923 0.9785587 1.0976804 1.1193810 1.1203760 1.2492095 1.2886392 1.4297218 1.4324761 1.4745409 1.4883122 1.5290082 1.5642665 1.5767390 1.6090782 1.6389519 1.6860244 1.6872371 1.7256481 1.8008985 1.8158263 1.8293083 1.8556598 1.8953517 1.9040419 1.9478417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06982 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877544 -1.9874451 -1.9839688 -1.9835382 -1.9834290 -1.9833834 -1.9816046 -1.9813275 -1.9779983 -1.9778585 -1.9777484 -1.9774948 -1.9771883 -1.9770782 -1.9768726 -1.9766402 -1.9749556 -1.9743836 -1.9732923 -1.9728631 -0.4303562 -0.2520105 -0.1683064 -0.1370882 0.1670345 0.2378146 0.3327313 0.3446579 0.3979976 0.4409151 0.5078389 0.5341721 0.5448909 0.5459855 0.5819332 0.6095014 0.6099547 0.6152448 0.7450530 0.8095434 0.9151949 0.9720109 0.9723805 0.9788243 1.0976786 1.1186482 1.1203841 1.2491739 1.2885734 1.4299024 1.4326955 1.4748258 1.4881442 1.5288166 1.5642492 1.5766661 1.6091396 1.6388682 1.6856433 1.6871888 1.7251969 1.8014436 1.8156524 1.8296627 1.8557822 1.8947200 1.9034826 1.9477366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06869 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877545 -1.9874450 -1.9839690 -1.9835380 -1.9834290 -1.9833833 -1.9816047 -1.9813274 -1.9779985 -1.9778584 -1.9777485 -1.9774946 -1.9771882 -1.9770784 -1.9768725 -1.9766405 -1.9749560 -1.9743835 -1.9732923 -1.9728629 -0.4303981 -0.2518254 -0.1684338 -0.1371014 0.1670329 0.2377522 0.3325974 0.3451374 0.3978853 0.4405570 0.5078220 0.5341841 0.5448878 0.5459840 0.5819421 0.6095068 0.6099622 0.6152587 0.7450330 0.8094807 0.9157504 0.9720787 0.9724673 0.9790869 1.0976769 1.1179220 1.1203921 1.2491389 1.2885084 1.4300816 1.4329095 1.4751149 1.4879773 1.5286211 1.5642317 1.5765942 1.6092024 1.6387884 1.6852662 1.6871416 1.7247501 1.8019875 1.8154811 1.8300184 1.8559028 1.8940910 1.9029254 1.9476336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06757 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877546 -1.9874449 -1.9839692 -1.9835378 -1.9834289 -1.9833833 -1.9816048 -1.9813273 -1.9779986 -1.9778583 -1.9777486 -1.9774945 -1.9771880 -1.9770786 -1.9768724 -1.9766407 -1.9749563 -1.9743833 -1.9732922 -1.9728627 -0.4304394 -0.2516427 -0.1685599 -0.1371143 0.1670312 0.2376911 0.3324656 0.3456153 0.3977704 0.4402028 0.5078054 0.5341958 0.5448848 0.5459825 0.5819509 0.6095122 0.6099695 0.6152723 0.7450132 0.8094189 0.9163009 0.9721454 0.9725526 0.9793466 1.0976752 1.1172026 1.1204000 1.2491045 1.2884443 1.4302591 1.4331180 1.4754081 1.4878115 1.5284219 1.5642143 1.5765234 1.6092666 1.6387124 1.6848930 1.6870954 1.7243078 1.8025300 1.8153125 1.8303752 1.8560215 1.8934647 1.9023703 1.9475326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06644 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877547 -1.9874449 -1.9839694 -1.9835376 -1.9834289 -1.9833832 -1.9816049 -1.9813272 -1.9779987 -1.9778582 -1.9777487 -1.9774943 -1.9771878 -1.9770788 -1.9768724 -1.9766410 -1.9749566 -1.9743831 -1.9732922 -1.9728625 -0.4304801 -0.2514623 -0.1686846 -0.1371271 0.1670294 0.2376313 0.3323357 0.3460914 0.3976528 0.4398528 0.5077891 0.5342073 0.5448819 0.5459810 0.5819596 0.6095175 0.6099767 0.6152858 0.7449939 0.8093581 0.9168463 0.9722110 0.9726365 0.9796032 1.0976736 1.1164903 1.1204077 1.2490706 1.2883810 1.4304351 1.4333211 1.4757052 1.4876470 1.5282190 1.5641967 1.5764536 1.6093321 1.6386402 1.6845239 1.6870501 1.7238701 1.8030711 1.8151465 1.8307331 1.8561384 1.8928411 1.9018174 1.9474335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06532 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877548 -1.9874448 -1.9839695 -1.9835375 -1.9834288 -1.9833831 -1.9816050 -1.9813271 -1.9779988 -1.9778581 -1.9777488 -1.9774942 -1.9771877 -1.9770790 -1.9768723 -1.9766412 -1.9749569 -1.9743829 -1.9732921 -1.9728623 -0.4305200 -0.2512843 -0.1688078 -0.1371396 0.1670276 0.2375728 0.3322077 0.3465659 0.3975324 0.4395070 0.5077730 0.5342186 0.5448790 0.5459796 0.5819682 0.6095228 0.6099839 0.6152991 0.7449749 0.8092984 0.9173864 0.9722755 0.9727189 0.9798567 1.0976720 1.1157850 1.1204153 1.2490373 1.2883186 1.4306095 1.4335188 1.4760062 1.4874837 1.5280124 1.5641791 1.5763848 1.6093988 1.6385717 1.6841589 1.6870059 1.7234371 1.8036106 1.8149832 1.8310919 1.8562535 1.8922205 1.9012670 1.9473364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06419 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142433 -3.2142210 -1.9877549 -1.9874447 -1.9839697 -1.9835373 -1.9834288 -1.9833831 -1.9816051 -1.9813269 -1.9779989 -1.9778580 -1.9777489 -1.9774941 -1.9771875 -1.9770792 -1.9768722 -1.9766415 -1.9749573 -1.9743828 -1.9732921 -1.9728621 -0.4305593 -0.2511087 -0.1689296 -0.1371519 0.1670257 0.2375155 0.3320818 0.3470385 0.3974092 0.4391655 0.5077572 0.5342296 0.5448761 0.5459781 0.5819767 0.6095279 0.6099909 0.6153122 0.7449562 0.8092396 0.9179212 0.9723390 0.9727999 0.9801072 1.0976705 1.1150871 1.1204228 1.2490045 1.2882570 1.4307821 1.4337113 1.4763108 1.4873217 1.5278023 1.5641614 1.5763171 1.6094667 1.6385069 1.6837980 1.6869626 1.7230090 1.8041486 1.8148225 1.8314516 1.8563667 1.8916028 1.9007189 1.9472411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3509.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06306 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877550 -1.9874446 -1.9839699 -1.9835371 -1.9834288 -1.9833830 -1.9816052 -1.9813268 -1.9779990 -1.9778579 -1.9777490 -1.9774939 -1.9771874 -1.9770794 -1.9768722 -1.9766417 -1.9749576 -1.9743826 -1.9732920 -1.9728619 -0.4305978 -0.2509355 -0.1690498 -0.1371641 0.1670238 0.2374595 0.3319578 0.3475092 0.3972833 0.4388283 0.5077417 0.5342404 0.5448733 0.5459767 0.5819852 0.6095329 0.6099978 0.6153250 0.7449379 0.8091819 0.9184503 0.9724013 0.9728794 0.9803545 1.0976690 1.1143965 1.1204302 1.2489723 1.2881964 1.4309531 1.4338985 1.4766189 1.4871611 1.5275887 1.5641436 1.5762505 1.6095357 1.6384455 1.6834413 1.6869202 1.7225857 1.8046848 1.8146645 1.8318121 1.8564781 1.8909883 1.9001734 1.9471478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06194 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877551 -1.9874446 -1.9839700 -1.9835370 -1.9834287 -1.9833830 -1.9816053 -1.9813267 -1.9779991 -1.9778579 -1.9777491 -1.9774938 -1.9771872 -1.9770796 -1.9768721 -1.9766420 -1.9749579 -1.9743824 -1.9732920 -1.9728617 -0.4306357 -0.2507648 -0.1691685 -0.1371760 0.1670218 0.2374047 0.3318358 0.3479780 0.3971547 0.4384957 0.5077265 0.5342509 0.5448705 0.5459754 0.5819935 0.6095379 0.6100046 0.6153376 0.7449199 0.8091251 0.9189739 0.9724625 0.9729576 0.9805987 1.0976676 1.1137136 1.1204374 1.2489407 1.2881366 1.4311223 1.4340806 1.4769304 1.4870020 1.5273718 1.5641259 1.5761849 1.6096057 1.6383877 1.6830890 1.6868788 1.7221673 1.8052192 1.8145092 1.8321732 1.8565877 1.8903769 1.8996305 1.9470563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06081 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877552 -1.9874445 -1.9839702 -1.9835368 -1.9834287 -1.9833829 -1.9816054 -1.9813266 -1.9779992 -1.9778578 -1.9777492 -1.9774936 -1.9771871 -1.9770798 -1.9768720 -1.9766422 -1.9749582 -1.9743822 -1.9732919 -1.9728615 -0.4306729 -0.2505965 -0.1692857 -0.1371877 0.1670198 0.2373511 0.3317159 0.3484446 0.3970233 0.4381677 0.5077115 0.5342613 0.5448678 0.5459740 0.5820017 0.6095428 0.6100113 0.6153501 0.7449022 0.8090694 0.9194915 0.9725227 0.9730342 0.9808397 1.0976662 1.1130384 1.1204445 1.2489097 1.2880777 1.4312897 1.4342576 1.4772450 1.4868443 1.5271516 1.5641080 1.5761204 1.6096767 1.6383332 1.6827410 1.6868384 1.7217541 1.8057517 1.8143566 1.8325350 1.8566954 1.8897688 1.8990903 1.9469668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05968 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142210 -1.9877552 -1.9874444 -1.9839703 -1.9835367 -1.9834286 -1.9833829 -1.9816055 -1.9813265 -1.9779993 -1.9778577 -1.9777493 -1.9774935 -1.9771869 -1.9770800 -1.9768720 -1.9766425 -1.9749585 -1.9743821 -1.9732919 -1.9728613 -0.4307095 -0.2504307 -0.1694013 -0.1371992 0.1670177 0.2372987 0.3315979 0.3489091 0.3968891 0.4378443 0.5076968 0.5342714 0.5448651 0.5459727 0.5820098 0.6095476 0.6100178 0.6153623 0.7448849 0.8090146 0.9200032 0.9725817 0.9731095 0.9810776 1.0976649 1.1123711 1.1204514 1.2488792 1.2880197 1.4314552 1.4344296 1.4775626 1.4866882 1.5269283 1.5640902 1.5760570 1.6097485 1.6382821 1.6823974 1.6867988 1.7213461 1.8062822 1.8142066 1.8328971 1.8568012 1.8891641 1.8985530 1.9468790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05856 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142209 -1.9877553 -1.9874444 -1.9839705 -1.9835365 -1.9834286 -1.9833828 -1.9816056 -1.9813264 -1.9779994 -1.9778576 -1.9777493 -1.9774933 -1.9771868 -1.9770802 -1.9768719 -1.9766427 -1.9749588 -1.9743819 -1.9732918 -1.9728612 -0.4307453 -0.2502675 -0.1695152 -0.1372105 0.1670156 0.2372475 0.3314820 0.3493713 0.3967522 0.4375256 0.5076824 0.5342812 0.5448625 0.5459714 0.5820178 0.6095523 0.6100243 0.6153743 0.7448680 0.8089609 0.9205089 0.9726397 0.9731833 0.9813122 1.0976636 1.1117119 1.1204583 1.2488493 1.2879626 1.4316188 1.4345967 1.4778830 1.4865337 1.5267019 1.5640723 1.5759946 1.6098211 1.6382341 1.6820584 1.6867602 1.7209434 1.8068105 1.8140593 1.8332596 1.8569051 1.8885630 1.8980187 1.9467932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05743 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142209 -1.9877554 -1.9874443 -1.9839706 -1.9835364 -1.9834285 -1.9833828 -1.9816057 -1.9813263 -1.9779995 -1.9778576 -1.9777494 -1.9774932 -1.9771867 -1.9770803 -1.9768718 -1.9766429 -1.9749590 -1.9743817 -1.9732917 -1.9728610 -0.4307805 -0.2501068 -0.1696276 -0.1372216 0.1670135 0.2371975 0.3313681 0.3498312 0.3966126 0.4372119 0.5076683 0.5342909 0.5448599 0.5459701 0.5820256 0.6095569 0.6100306 0.6153861 0.7448514 0.8089082 0.9210082 0.9726966 0.9732557 0.9815435 1.0976623 1.1110610 1.1204650 1.2488200 1.2879065 1.4317804 1.4347588 1.4782061 1.4863808 1.5264726 1.5640544 1.5759334 1.6098944 1.6381894 1.6817239 1.6867225 1.7205460 1.8073365 1.8139148 1.8336224 1.8570072 1.8879655 1.8974874 1.9467091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05631 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446575 -3.2446480 -3.2397249 -3.2397054 -3.2142434 -3.2142209 -1.9877555 -1.9874442 -1.9839708 -1.9835362 -1.9834285 -1.9833828 -1.9816057 -1.9813262 -1.9779996 -1.9778575 -1.9777495 -1.9774931 -1.9771865 -1.9770805 -1.9768717 -1.9766431 -1.9749593 -1.9743816 -1.9732917 -1.9728608 -0.4308150 -0.2499488 -0.1697383 -0.1372325 0.1670113 0.2371487 0.3312563 0.3502886 0.3964703 0.4369030 0.5076544 0.5343003 0.5448574 0.5459688 0.5820334 0.6095614 0.6100368 0.6153976 0.7448351 0.8088564 0.9215011 0.9727524 0.9733266 0.9817715 1.0976611 1.1104184 1.1204715 1.2487912 1.2878512 1.4319401 1.4349162 1.4785315 1.4862297 1.5262404 1.5640365 1.5758733 1.6099684 1.6381477 1.6813942 1.6866857 1.7201542 1.8078601 1.8137729 1.8339852 1.8571074 1.8873718 1.8969594 1.9466269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05518 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446480 -3.2397245 -3.2397054 -3.2142434 -3.2142207 -1.9877556 -1.9874372 -1.9839615 -1.9835361 -1.9834134 -1.9833827 -1.9816058 -1.9813197 -1.9779744 -1.9778574 -1.9777451 -1.9774929 -1.9771863 -1.9770807 -1.9768717 -1.9766430 -1.9749590 -1.9743814 -1.9732912 -1.9728606 -0.4308488 -0.2497933 -0.1698473 -0.1372429 0.1670091 0.2371011 0.3311465 0.3507450 0.3963268 0.4365994 0.5076408 0.5343138 0.5448549 0.5459802 0.5820442 0.6095691 0.6100429 0.6154090 0.7448191 0.8088057 0.9219879 0.9728072 0.9733962 0.9819970 1.0976602 1.1097847 1.1204780 1.2487631 1.2877970 1.4320979 1.4350689 1.4788592 1.4860809 1.5260056 1.5640188 1.5758142 1.6100442 1.6381089 1.6810701 1.6866528 1.7197679 1.8083812 1.8136355 1.8343858 1.8572057 1.8867820 1.8964347 1.9465464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2981.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05405 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397054 -3.2142434 -3.2142207 -1.9877557 -1.9874372 -1.9839616 -1.9835359 -1.9834134 -1.9833827 -1.9816059 -1.9813195 -1.9779744 -1.9778573 -1.9777452 -1.9774928 -1.9771862 -1.9770809 -1.9768716 -1.9766432 -1.9749593 -1.9743813 -1.9732911 -1.9728605 -0.4308819 -0.2496405 -0.1699546 -0.1372533 0.1670069 0.2370545 0.3310388 0.3511971 0.3961792 0.4363006 0.5076275 0.5343228 0.5448525 0.5459790 0.5820517 0.6095735 0.6100489 0.6154201 0.7448035 0.8087560 0.9224676 0.9728608 0.9734643 0.9822184 1.0976590 1.1091594 1.1204843 1.2487354 1.2877437 1.4322534 1.4352170 1.4791889 1.4859333 1.5257682 1.5640010 1.5757563 1.6101193 1.6380731 1.6807499 1.6866178 1.7193873 1.8088995 1.8134991 1.8347485 1.8573021 1.8861963 1.8959134 1.9464678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05293 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877558 -1.9874371 -1.9839618 -1.9835358 -1.9834134 -1.9833826 -1.9816059 -1.9813194 -1.9779745 -1.9778573 -1.9777453 -1.9774927 -1.9771861 -1.9770811 -1.9768715 -1.9766434 -1.9749595 -1.9743811 -1.9732911 -1.9728603 -0.4309144 -0.2494903 -0.1700602 -0.1372636 0.1670046 0.2370092 0.3309331 0.3516465 0.3960290 0.4360070 0.5076144 0.5343315 0.5448501 0.5459779 0.5820591 0.6095777 0.6100548 0.6154310 0.7447883 0.8087073 0.9229404 0.9729133 0.9735309 0.9824363 1.0976580 1.1085431 1.1204904 1.2487084 1.2876913 1.4324067 1.4353605 1.4795204 1.4857877 1.5255285 1.5639832 1.5756994 1.6101947 1.6380400 1.6804345 1.6865836 1.7190125 1.8094151 1.8133654 1.8351109 1.8573966 1.8856149 1.8953957 1.9463909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05180 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877558 -1.9874371 -1.9839619 -1.9835357 -1.9834134 -1.9833826 -1.9816060 -1.9813193 -1.9779746 -1.9778572 -1.9777454 -1.9774926 -1.9771859 -1.9770812 -1.9768715 -1.9766437 -1.9749598 -1.9743810 -1.9732910 -1.9728601 -0.4309461 -0.2493428 -0.1701640 -0.1372736 0.1670024 0.2369649 0.3308295 0.3520929 0.3958762 0.4357187 0.5076017 0.5343401 0.5448478 0.5459767 0.5820664 0.6095819 0.6100606 0.6154417 0.7447733 0.8086597 0.9234063 0.9729647 0.9735962 0.9826507 1.0976569 1.1079359 1.1204965 1.2486819 1.2876399 1.4325579 1.4354995 1.4798535 1.4856440 1.5252864 1.5639654 1.5756437 1.6102704 1.6380097 1.6801241 1.6865503 1.7186436 1.8099276 1.8132344 1.8354728 1.8574893 1.8850378 1.8948818 1.9463158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05068 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877559 -1.9874370 -1.9839620 -1.9835355 -1.9834134 -1.9833825 -1.9816061 -1.9813192 -1.9779746 -1.9778571 -1.9777455 -1.9774924 -1.9771858 -1.9770814 -1.9768714 -1.9766439 -1.9749600 -1.9743808 -1.9732909 -1.9728600 -0.4309772 -0.2491980 -0.1702660 -0.1372834 0.1670001 0.2369218 0.3307281 0.3525363 0.3957210 0.4354357 0.5075892 0.5343485 0.5448455 0.5459756 0.5820735 0.6095860 0.6100662 0.6154522 0.7447587 0.8086130 0.9238650 0.9730150 0.9736600 0.9828617 1.0976559 1.1073379 1.1205024 1.2486560 1.2875894 1.4327068 1.4356342 1.4801879 1.4855023 1.5250422 1.5639477 1.5755891 1.6103463 1.6379820 1.6798188 1.6865178 1.7182807 1.8104369 1.8131061 1.8358342 1.8575800 1.8844653 1.8943718 1.9462424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04955 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252524 -3.2446561 -3.2446479 -3.2397245 -3.2397053 -3.2142434 -3.2142207 -1.9877560 -1.9874370 -1.9839622 -1.9835354 -1.9834134 -1.9833825 -1.9816061 -1.9813191 -1.9779747 -1.9778571 -1.9777456 -1.9774923 -1.9771857 -1.9770815 -1.9768713 -1.9766441 -1.9749603 -1.9743807 -1.9732909 -1.9728598 -0.4310076 -0.2490560 -0.1703662 -0.1372930 0.1669978 0.2368798 0.3306287 0.3529765 0.3955635 0.4351582 0.5075769 0.5343566 0.5448433 0.5459745 0.5820805 0.6095901 0.6100717 0.6154625 0.7447445 0.8085673 0.9243164 0.9730642 0.9737224 0.9830692 1.0976549 1.1067493 1.1205082 1.2486307 1.2875399 1.4328534 1.4357645 1.4805234 1.4853626 1.5247961 1.5639302 1.5755357 1.6104223 1.6379567 1.6795185 1.6864861 1.7179238 1.8109429 1.8129806 1.8361948 1.8576688 1.8838975 1.8938658 1.9461708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04842 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877487 -1.9874258 -1.9839623 -1.9835353 -1.9834131 -1.9833776 -1.9816062 -1.9813189 -1.9779747 -1.9778570 -1.9777457 -1.9774922 -1.9771844 -1.9770817 -1.9768697 -1.9766343 -1.9749605 -1.9743674 -1.9732849 -1.9728507 -0.4310373 -0.2489166 -0.1704645 -0.1373023 0.1669957 0.2368391 0.3305314 0.3534139 0.3954037 0.4348883 0.5075721 0.5343690 0.5448411 0.5459734 0.5820996 0.6095940 0.6100805 0.6154725 0.7447306 0.8085227 0.9247603 0.9731123 0.9737837 0.9832734 1.0976540 1.1061712 1.1205138 1.2486069 1.2874933 1.4329983 1.4358914 1.4808601 1.4852251 1.5245483 1.5639130 1.5754833 1.6105011 1.6379346 1.6792268 1.6864554 1.7175766 1.8114453 1.8128578 1.8365636 1.8577557 1.8833346 1.8933671 1.9461136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04730 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877488 -1.9874257 -1.9839624 -1.9835352 -1.9834131 -1.9833776 -1.9816063 -1.9813188 -1.9779747 -1.9778569 -1.9777458 -1.9774921 -1.9771842 -1.9770818 -1.9768696 -1.9766345 -1.9749608 -1.9743673 -1.9732848 -1.9728505 -0.4310663 -0.2487801 -0.1705610 -0.1373115 0.1669934 0.2367993 0.3304363 0.3538472 0.3952415 0.4346217 0.5075604 0.5343767 0.5448389 0.5459723 0.5821063 0.6095979 0.6100858 0.6154823 0.7447170 0.8084791 0.9251967 0.9731593 0.9738433 0.9834736 1.0976531 1.1056021 1.1205194 1.2485827 1.2874458 1.4331402 1.4360133 1.4811972 1.4850898 1.5242987 1.5638956 1.5754321 1.6105771 1.6379141 1.6789371 1.6864254 1.7172323 1.8119440 1.8127378 1.8369221 1.8578406 1.8827769 1.8928699 1.9460454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04617 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877489 -1.9874257 -1.9839626 -1.9835350 -1.9834131 -1.9833775 -1.9816063 -1.9813187 -1.9779748 -1.9778569 -1.9777458 -1.9774919 -1.9771841 -1.9770820 -1.9768696 -1.9766347 -1.9749610 -1.9743672 -1.9732847 -1.9728504 -0.4310947 -0.2486464 -0.1706556 -0.1373205 0.1669911 0.2367605 0.3303432 0.3542769 0.3950772 0.4343608 0.5075490 0.5343842 0.5448368 0.5459713 0.5821129 0.6096016 0.6100909 0.6154919 0.7447037 0.8084365 0.9256253 0.9732052 0.9739014 0.9836702 1.0976522 1.1050430 1.1205248 1.2485591 1.2873993 1.4332796 1.4361312 1.4815346 1.4849566 1.5240477 1.5638783 1.5753821 1.6106530 1.6378959 1.6786527 1.6863962 1.7168943 1.8124387 1.8126205 1.8372793 1.8579236 1.8822245 1.8923772 1.9459790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04505 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877490 -1.9874256 -1.9839627 -1.9835349 -1.9834131 -1.9833775 -1.9816064 -1.9813186 -1.9779748 -1.9778568 -1.9777459 -1.9774918 -1.9771840 -1.9770821 -1.9768695 -1.9766349 -1.9749612 -1.9743672 -1.9732846 -1.9728502 -0.4311224 -0.2485156 -0.1707484 -0.1373293 0.1669889 0.2367229 0.3302523 0.3547028 0.3949109 0.4341055 0.5075378 0.5343915 0.5448348 0.5459703 0.5821194 0.6096053 0.6100960 0.6155013 0.7446908 0.8083949 0.9260460 0.9732500 0.9739581 0.9838631 1.0976514 1.1044940 1.1205300 1.2485360 1.2873538 1.4334165 1.4362451 1.4818721 1.4848258 1.5237955 1.5638612 1.5753332 1.6107286 1.6378798 1.6783737 1.6863679 1.7165629 1.8125060 1.8129293 1.8376351 1.8580047 1.8816776 1.8918893 1.9459142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04392 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877490 -1.9874256 -1.9839628 -1.9835348 -1.9834131 -1.9833775 -1.9816064 -1.9813185 -1.9779749 -1.9778567 -1.9777460 -1.9774917 -1.9771839 -1.9770823 -1.9768694 -1.9766351 -1.9749614 -1.9743671 -1.9732845 -1.9728501 -0.4311494 -0.2483877 -0.1708392 -0.1373378 0.1669866 0.2366863 0.3301636 0.3551246 0.3947427 0.4338560 0.5075270 0.5343986 0.5448328 0.5459693 0.5821257 0.6096089 0.6101009 0.6155105 0.7446781 0.8083543 0.9264587 0.9732937 0.9740134 0.9840523 1.0976506 1.1039554 1.1205351 1.2485135 1.2873094 1.4335508 1.4363551 1.4822095 1.4846973 1.5235423 1.5638443 1.5752854 1.6108040 1.6378657 1.6781003 1.6863404 1.7162380 1.8123942 1.8134155 1.8379891 1.8580839 1.8811365 1.8914063 1.9458512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04279 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877491 -1.9874256 -1.9839629 -1.9835347 -1.9834131 -1.9833774 -1.9816065 -1.9813184 -1.9779749 -1.9778567 -1.9777461 -1.9774916 -1.9771838 -1.9770824 -1.9768694 -1.9766353 -1.9749616 -1.9743670 -1.9732844 -1.9728499 -0.4311757 -0.2482626 -0.1709280 -0.1373462 0.1669843 0.2366508 0.3300770 0.3555423 0.3945727 0.4336123 0.5075164 0.5344055 0.5448309 0.5459683 0.5821319 0.6096124 0.6101057 0.6155194 0.7446659 0.8083148 0.9268632 0.9733363 0.9740673 0.9842376 1.0976498 1.1034274 1.1205402 1.2484916 1.2872659 1.4336826 1.4364612 1.4825464 1.4845711 1.5232882 1.5638275 1.5752388 1.6108789 1.6378536 1.6778324 1.6863136 1.7159198 1.8122852 1.8138971 1.8383413 1.8581611 1.8806014 1.8909286 1.9457898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04167 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877492 -1.9874255 -1.9839630 -1.9835346 -1.9834132 -1.9833774 -1.9816065 -1.9813183 -1.9779750 -1.9778566 -1.9777461 -1.9774915 -1.9771837 -1.9770826 -1.9768693 -1.9766354 -1.9749618 -1.9743670 -1.9732843 -1.9728498 -0.4312013 -0.2481405 -0.1710149 -0.1373543 0.1669821 0.2366163 0.3299925 0.3559556 0.3944011 0.4333744 0.5075060 0.5344123 0.5448290 0.5459674 0.5821380 0.6096158 0.6101104 0.6155281 0.7446539 0.8082762 0.9272593 0.9733778 0.9741198 0.9844191 1.0976490 1.1029101 1.1205450 1.2484703 1.2872235 1.4338117 1.4365636 1.4828826 1.4844475 1.5230335 1.5638110 1.5751933 1.6109533 1.6378433 1.6775702 1.6862877 1.7156084 1.8121790 1.8143738 1.8386914 1.8582363 1.8800726 1.8904562 1.9457301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04054 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877493 -1.9874255 -1.9839631 -1.9835345 -1.9834132 -1.9833773 -1.9816065 -1.9813181 -1.9779750 -1.9778566 -1.9777462 -1.9774914 -1.9771836 -1.9770827 -1.9768692 -1.9766356 -1.9749620 -1.9743669 -1.9732842 -1.9728497 -0.4312262 -0.2480213 -0.1710998 -0.1373622 0.1669799 0.2365828 0.3299102 0.3563643 0.3942280 0.4331425 0.5074960 0.5344188 0.5448271 0.5459665 0.5821439 0.6096191 0.6101149 0.6155366 0.7446423 0.8082387 0.9276470 0.9734182 0.9741709 0.9845966 1.0976483 1.1024036 1.1205498 1.2484495 1.2871822 1.4339381 1.4366623 1.4832177 1.4843263 1.5227785 1.5637946 1.5751490 1.6110272 1.6378347 1.6773138 1.6862625 1.7153039 1.8120755 1.8148453 1.8390391 1.8583096 1.8795503 1.8899895 1.9456721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03941 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877493 -1.9874255 -1.9839633 -1.9835344 -1.9834132 -1.9833773 -1.9816066 -1.9813180 -1.9779750 -1.9778565 -1.9777462 -1.9774913 -1.9771835 -1.9770828 -1.9768692 -1.9766358 -1.9749622 -1.9743668 -1.9732841 -1.9728495 -0.4312505 -0.2479050 -0.1711826 -0.1373699 0.1669777 0.2365504 0.3298301 0.3567681 0.3940536 0.4329165 0.5074862 0.5344251 0.5448253 0.5459656 0.5821496 0.6096223 0.6101193 0.6155449 0.7446310 0.8082022 0.9280261 0.9734575 0.9742206 0.9847703 1.0976476 1.1019083 1.1205544 1.2484293 1.2871419 1.4340617 1.4367574 1.4835515 1.4842077 1.5225233 1.5637785 1.5751059 1.6111004 1.6378278 1.6770632 1.6862381 1.7150064 1.8119748 1.8153114 1.8393843 1.8583810 1.8790349 1.8895287 1.9456158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03829 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142205 -1.9877494 -1.9874254 -1.9839634 -1.9835343 -1.9834132 -1.9833773 -1.9816066 -1.9813179 -1.9779751 -1.9778565 -1.9777463 -1.9774912 -1.9771834 -1.9770830 -1.9768691 -1.9766359 -1.9749624 -1.9743668 -1.9732840 -1.9728494 -0.4312741 -0.2477918 -0.1712634 -0.1373774 0.1669755 0.2365190 0.3297521 0.3571670 0.3938780 0.4326965 0.5074767 0.5344312 0.5448236 0.5459647 0.5821553 0.6096255 0.6101237 0.6155529 0.7446200 0.8081667 0.9283963 0.9734957 0.9742688 0.9849399 1.0976470 1.1014243 1.1205589 1.2484096 1.2871026 1.4341826 1.4368490 1.4838836 1.4840917 1.5222683 1.5637626 1.5750640 1.6111728 1.6378225 1.6768186 1.6862145 1.7147160 1.8118769 1.8157718 1.8397265 1.8584504 1.8785265 1.8890740 1.9455611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7757.218 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03716 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397053 -3.2142426 -3.2142204 -1.9877495 -1.9874254 -1.9839635 -1.9835342 -1.9834132 -1.9833772 -1.9816066 -1.9813178 -1.9779751 -1.9778564 -1.9777463 -1.9774910 -1.9771833 -1.9770831 -1.9768691 -1.9766361 -1.9749626 -1.9743667 -1.9732839 -1.9728493 -0.4312969 -0.2476815 -0.1713421 -0.1373846 0.1669733 0.2364886 0.3296763 0.3575606 0.3937016 0.4324826 0.5074675 0.5344372 0.5448219 0.5459639 0.5821607 0.6096285 0.6101278 0.6155607 0.7446094 0.8081323 0.9287577 0.9735327 0.9743156 0.9851054 1.0976463 1.1009518 1.1205632 1.2483905 1.2870644 1.4343006 1.4369371 1.4839784 1.4842138 1.5220137 1.5637469 1.5750232 1.6112443 1.6378186 1.6765799 1.6861916 1.7144327 1.8117818 1.8162262 1.8400657 1.8585178 1.8780255 1.8886258 1.9455081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03604 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877495 -1.9874254 -1.9839636 -1.9835341 -1.9834132 -1.9833772 -1.9816067 -1.9813177 -1.9779751 -1.9778563 -1.9777464 -1.9774909 -1.9771833 -1.9770832 -1.9768690 -1.9766363 -1.9749628 -1.9743667 -1.9732838 -1.9728492 -0.4313192 -0.2475743 -0.1714188 -0.1373917 0.1669712 0.2364592 0.3296027 0.3579486 0.3935244 0.4322748 0.5074586 0.5344429 0.5448203 0.5459631 0.5821661 0.6096315 0.6101319 0.6155683 0.7445990 0.8080988 0.9291100 0.9735687 0.9743611 0.9852669 1.0976457 1.1004909 1.1205674 1.2483720 1.2870273 1.4344157 1.4370218 1.4838678 1.4845416 1.5217598 1.5637316 1.5749836 1.6113149 1.6378160 1.6763473 1.6861695 1.7141567 1.8116895 1.8166742 1.8404015 1.8585833 1.8775323 1.8881842 1.9454567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3447.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03491 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874253 -1.9839637 -1.9835340 -1.9834132 -1.9833771 -1.9816067 -1.9813176 -1.9779752 -1.9778563 -1.9777464 -1.9774908 -1.9771832 -1.9770833 -1.9768689 -1.9766364 -1.9749630 -1.9743666 -1.9732837 -1.9728491 -0.4313407 -0.2474701 -0.1714933 -0.1373985 0.1669691 0.2364307 0.3295313 0.3583308 0.3933468 0.4320731 0.5074499 0.5344485 0.5448187 0.5459623 0.5821712 0.6096343 0.6101359 0.6155756 0.7445891 0.8080664 0.9294531 0.9736036 0.9744051 0.9854241 1.0976452 1.1000419 1.1205715 1.2483541 1.2869912 1.4345279 1.4371032 1.4837600 1.4848667 1.5215068 1.5637165 1.5749452 1.6113845 1.6378147 1.6761209 1.6861481 1.7138881 1.8116000 1.8171156 1.8407335 1.8586467 1.8770471 1.8877496 1.9454069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03378 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874253 -1.9839637 -1.9835339 -1.9834133 -1.9833771 -1.9816067 -1.9813175 -1.9779752 -1.9778562 -1.9777465 -1.9774907 -1.9771831 -1.9770835 -1.9768689 -1.9766365 -1.9749631 -1.9743665 -1.9732836 -1.9728489 -0.4313615 -0.2473690 -0.1715657 -0.1374052 0.1669671 0.2364033 0.3294622 0.3587070 0.3931689 0.4318777 0.5074415 0.5344539 0.5448171 0.5459616 0.5821762 0.6096371 0.6101397 0.6155828 0.7445794 0.8080351 0.9297868 0.9736374 0.9744477 0.9855772 1.0976446 1.0996048 1.1205755 1.2483367 1.2869562 1.4346370 1.4371813 1.4836550 1.4851887 1.5212552 1.5637017 1.5749079 1.6114529 1.6378146 1.6759007 1.6861275 1.7136269 1.8115133 1.8175499 1.8410615 1.8587083 1.8765704 1.8873223 1.9453588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03266 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877497 -1.9874253 -1.9839638 -1.9835338 -1.9834133 -1.9833771 -1.9816068 -1.9813174 -1.9779752 -1.9778562 -1.9777465 -1.9774906 -1.9771830 -1.9770836 -1.9768688 -1.9766367 -1.9749633 -1.9743665 -1.9732835 -1.9728488 -0.4313817 -0.2472710 -0.1716359 -0.1374116 0.1669651 0.2363769 0.3293952 0.3590768 0.3929911 0.4316884 0.5074334 0.5344590 0.5448156 0.5459608 0.5821811 0.6096398 0.6101434 0.6155897 0.7445700 0.8080047 0.9301111 0.9736701 0.9744889 0.9857259 1.0976441 1.0991800 1.1205793 1.2483199 1.2869224 1.4347431 1.4372562 1.4835529 1.4855073 1.5210053 1.5636872 1.5748719 1.6115201 1.6378155 1.6756868 1.6861076 1.7133733 1.8114294 1.8179768 1.8413852 1.8587678 1.8761025 1.8869027 1.9453123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03153 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877498 -1.9874253 -1.9839639 -1.9835338 -1.9834133 -1.9833770 -1.9816068 -1.9813173 -1.9779753 -1.9778562 -1.9777466 -1.9774905 -1.9771829 -1.9770837 -1.9768688 -1.9766368 -1.9749635 -1.9743664 -1.9732834 -1.9728487 -0.4314012 -0.2471761 -0.1717039 -0.1374178 0.1669631 0.2363514 0.3293304 0.3594399 0.3928135 0.4315054 0.5074255 0.5344641 0.5448142 0.5459601 0.5821858 0.6096424 0.6101470 0.6155963 0.7445610 0.8079753 0.9304258 0.9737016 0.9745287 0.9858703 1.0976436 1.0987676 1.1205830 1.2483037 1.2868896 1.4348461 1.4373280 1.4834537 1.4858220 1.5207573 1.5636731 1.5748370 1.6115859 1.6378175 1.6754793 1.6860885 1.7131273 1.8113483 1.8183960 1.8417042 1.8588253 1.8756437 1.8864910 1.9452675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03041 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877498 -1.9874252 -1.9839640 -1.9835337 -1.9834133 -1.9833770 -1.9816068 -1.9813172 -1.9779753 -1.9778561 -1.9777466 -1.9774904 -1.9771828 -1.9770838 -1.9768687 -1.9766370 -1.9749636 -1.9743664 -1.9732833 -1.9728486 -0.4314200 -0.2470844 -0.1717698 -0.1374237 0.1669612 0.2363269 0.3292679 0.3597960 0.3926366 0.4313286 0.5074180 0.5344689 0.5448128 0.5459594 0.5821904 0.6096449 0.6101504 0.6156028 0.7445523 0.8079470 0.9307307 0.9737321 0.9745671 0.9860104 1.0976431 1.0983678 1.1205866 1.2482880 1.2868579 1.4349460 1.4373967 1.4833574 1.4861325 1.5205116 1.5636593 1.5748034 1.6116504 1.6378203 1.6752783 1.6860700 1.7128891 1.8112700 1.8188069 1.8420181 1.8588809 1.8751945 1.8860876 1.9452242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02928 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877499 -1.9874252 -1.9839641 -1.9835336 -1.9834133 -1.9833769 -1.9816068 -1.9813171 -1.9779753 -1.9778561 -1.9777466 -1.9774903 -1.9771828 -1.9770839 -1.9768686 -1.9766371 -1.9749638 -1.9743663 -1.9732832 -1.9728485 -0.4314381 -0.2469958 -0.1718334 -0.1374295 0.1669593 0.2363033 0.3292075 0.3601448 0.3924606 0.4311581 0.5074107 0.5344735 0.5448115 0.5459588 0.5821948 0.6096474 0.6101538 0.6156090 0.7445439 0.8079197 0.9310258 0.9737615 0.9746041 0.9861459 1.0976426 1.0979807 1.1205901 1.2482729 1.2868273 1.4350427 1.4374624 1.4832643 1.4864383 1.5202687 1.5636459 1.5747709 1.6117134 1.6378238 1.6750838 1.6860523 1.7126587 1.8111946 1.8192093 1.8423266 1.8589345 1.8747552 1.8856930 1.9451826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02815 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877499 -1.9874252 -1.9839642 -1.9835335 -1.9834133 -1.9833769 -1.9816068 -1.9813170 -1.9779753 -1.9778560 -1.9777467 -1.9774903 -1.9771827 -1.9770840 -1.9768686 -1.9766372 -1.9749639 -1.9743663 -1.9732831 -1.9728484 -0.4314555 -0.2469103 -0.1718948 -0.1374350 0.1669575 0.2362807 0.3291494 0.3604859 0.3922859 0.4309940 0.5074037 0.5344780 0.5448102 0.5459581 0.5821990 0.6096497 0.6101570 0.6156150 0.7445358 0.8078935 0.9313108 0.9737897 0.9746397 0.9862770 1.0976066 1.0976422 1.1205934 1.2482584 1.2867978 1.4351362 1.4375252 1.4831741 1.4867391 1.5200289 1.5636329 1.5747396 1.6117749 1.6378281 1.6748960 1.6860353 1.7124362 1.8111219 1.8196026 1.8426293 1.8589860 1.8743265 1.8853074 1.9451426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02703 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877500 -1.9874251 -1.9839642 -1.9835335 -1.9834133 -1.9833769 -1.9816068 -1.9813169 -1.9779754 -1.9778560 -1.9777467 -1.9774902 -1.9771826 -1.9770841 -1.9768685 -1.9766373 -1.9749640 -1.9743663 -1.9732830 -1.9728483 -0.4314722 -0.2468281 -0.1719540 -0.1374404 0.1669557 0.2362590 0.3290936 0.3608189 0.3921127 0.4308362 0.5073969 0.5344822 0.5448089 0.5459575 0.5822031 0.6096519 0.6101600 0.6156208 0.7445281 0.8078682 0.9315858 0.9738169 0.9746739 0.9864035 1.0972455 1.0976418 1.1205966 1.2482445 1.2867694 1.4352264 1.4375850 1.4830871 1.4870342 1.5197926 1.5636202 1.5747096 1.6118346 1.6378330 1.6747148 1.6860190 1.7122216 1.8110521 1.8199864 1.8429257 1.8590356 1.8739085 1.8849313 1.9451042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02590 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877500 -1.9874251 -1.9839643 -1.9835334 -1.9834133 -1.9833768 -1.9816068 -1.9813168 -1.9779754 -1.9778559 -1.9777467 -1.9774901 -1.9771825 -1.9770842 -1.9768685 -1.9766374 -1.9749642 -1.9743662 -1.9732829 -1.9728482 -0.4314883 -0.2467491 -0.1720109 -0.1374455 0.1669540 0.2362383 0.3290400 0.3611435 0.3919416 0.4306848 0.5073904 0.5344863 0.5448077 0.5459569 0.5822071 0.6096541 0.6101630 0.6156263 0.7445207 0.8078440 0.9318505 0.9738429 0.9747067 0.9865253 1.0968978 1.0976414 1.1205996 1.2482311 1.2867421 1.4353133 1.4376420 1.4830033 1.4873233 1.5195602 1.5636080 1.5746807 1.6118927 1.6378385 1.6745405 1.6860034 1.7120152 1.8109851 1.8203603 1.8432155 1.8590832 1.8735019 1.8845652 1.9450673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02477 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877500 -1.9874251 -1.9839644 -1.9835334 -1.9834133 -1.9833768 -1.9816068 -1.9813167 -1.9779754 -1.9778559 -1.9777467 -1.9774900 -1.9771825 -1.9770842 -1.9768684 -1.9766376 -1.9749643 -1.9743662 -1.9732828 -1.9728482 -0.4315037 -0.2466733 -0.1720654 -0.1374504 0.1669523 0.2362185 0.3289886 0.3614592 0.3917728 0.4305397 0.5073842 0.5344902 0.5448066 0.5459564 0.5822108 0.6096561 0.6101658 0.6156316 0.7445136 0.8078208 0.9321049 0.9738678 0.9747381 0.9866425 1.0965634 1.0976410 1.1206025 1.2482183 1.2867160 1.4353968 1.4376962 1.4829227 1.4876059 1.5193322 1.5635961 1.5746531 1.6119489 1.6378444 1.6743729 1.6859885 1.7118169 1.8109209 1.8207237 1.8434982 1.8591288 1.8731072 1.8842094 1.9450321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02365 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877501 -1.9874251 -1.9839644 -1.9835333 -1.9834133 -1.9833768 -1.9816068 -1.9813166 -1.9779754 -1.9778559 -1.9777467 -1.9774899 -1.9771824 -1.9770843 -1.9768684 -1.9766377 -1.9749644 -1.9743661 -1.9732826 -1.9728481 -0.4315184 -0.2466008 -0.1721177 -0.1374551 0.1669507 0.2361996 0.3289395 0.3617657 0.3916068 0.4304011 0.5073783 0.5344940 0.5448055 0.5459559 0.5822144 0.6096581 0.6101686 0.6156366 0.7445068 0.8077987 0.9323488 0.9738917 0.9747681 0.9867549 1.0962427 1.0976406 1.1206053 1.2482060 1.2866910 1.4354769 1.4377477 1.4828453 1.4878814 1.5191091 1.5635847 1.5746267 1.6120032 1.6378506 1.6742123 1.6859743 1.7116268 1.8108596 1.8210763 1.8437734 1.8591723 1.8727247 1.8838644 1.9449985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02252 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877501 -1.9874251 -1.9839645 -1.9835332 -1.9834134 -1.9833767 -1.9816068 -1.9813165 -1.9779754 -1.9778558 -1.9777467 -1.9774898 -1.9771823 -1.9770844 -1.9768683 -1.9766378 -1.9749645 -1.9743661 -1.9732825 -1.9728480 -0.4315324 -0.2465315 -0.1721677 -0.1374595 0.1669491 0.2361816 0.3288926 0.3620624 0.3914440 0.4302689 0.5073727 0.5344975 0.5448045 0.5459554 0.5822179 0.6096600 0.6101711 0.6156415 0.7445003 0.8077776 0.9325822 0.9739144 0.9747967 0.9868626 1.0959357 1.0976403 1.1206080 1.2481944 1.2866671 1.4355536 1.4377964 1.4827713 1.4881495 1.5188914 1.5635738 1.5746014 1.6120555 1.6378571 1.6740587 1.6859608 1.7114450 1.8108011 1.8214174 1.8440405 1.8592139 1.8723551 1.8835307 1.9449664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02140 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877502 -1.9874250 -1.9839646 -1.9835332 -1.9834134 -1.9833767 -1.9816068 -1.9813164 -1.9779754 -1.9778558 -1.9777467 -1.9774897 -1.9771823 -1.9770845 -1.9768682 -1.9766379 -1.9749646 -1.9743661 -1.9732824 -1.9728479 -0.4315457 -0.2464655 -0.1722153 -0.1374638 0.1669476 0.2361645 0.3288480 0.3623490 0.3912848 0.4301430 0.5073673 0.5345009 0.5448035 0.5459549 0.5822212 0.6096618 0.6101736 0.6156461 0.7444942 0.8077575 0.9328048 0.9739360 0.9748239 0.9869653 1.0956426 1.0976400 1.1206105 1.2481833 1.2866444 1.4356268 1.4378425 1.4827006 1.4884094 1.5186794 1.5635632 1.5745774 1.6121059 1.6378639 1.6739121 1.6859480 1.7112716 1.8107454 1.8217465 1.8442991 1.8592534 1.8719988 1.8832088 1.9449360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02027 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446479 -3.2397229 -3.2397052 -3.2142426 -3.2142204 -1.9877502 -1.9874250 -1.9839646 -1.9835331 -1.9834134 -1.9833767 -1.9816068 -1.9813163 -1.9779755 -1.9778558 -1.9777468 -1.9774896 -1.9771822 -1.9770846 -1.9768682 -1.9766380 -1.9749647 -1.9743660 -1.9732823 -1.9728478 -0.4315584 -0.2464027 -0.1722606 -0.1374678 0.1669462 0.2361484 0.3288056 0.3626250 0.3911297 0.4300236 0.5073622 0.5345041 0.5448025 0.5459544 0.5822243 0.6096635 0.6101759 0.6156505 0.7444883 0.8077384 0.9330167 0.9739565 0.9748497 0.9870632 1.0953636 1.0976397 1.1206129 1.2481727 1.2866228 1.4356965 1.4378860 1.4826332 1.4886608 1.5184738 1.5635532 1.5745547 1.6121540 1.6378707 1.6737726 1.6859359 1.7111067 1.8106926 1.8220632 1.8445488 1.8592910 1.8716563 1.8828991 1.9449071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01914 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877502 -1.9874250 -1.9839647 -1.9835331 -1.9834134 -1.9833767 -1.9816068 -1.9813162 -1.9779755 -1.9778557 -1.9777468 -1.9774896 -1.9771821 -1.9770846 -1.9768681 -1.9766380 -1.9749648 -1.9743660 -1.9732822 -1.9728478 -0.4315703 -0.2463433 -0.1723035 -0.1374716 0.1669449 0.2361331 0.3287656 0.3628899 0.3909791 0.4299107 0.5073574 0.5345071 0.5448016 0.5459540 0.5822273 0.6096651 0.6101781 0.6156546 0.7444828 0.8077203 0.9332177 0.9739759 0.9748741 0.9871561 1.0950988 1.0976394 1.1206152 1.2481628 1.2866024 1.4357626 1.4379269 1.4825693 1.4889030 1.5182751 1.5635436 1.5745331 1.6122000 1.6378776 1.6736403 1.6859244 1.7109502 1.8106426 1.8223669 1.8447889 1.8593265 1.8713283 1.8826021 1.9448798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01802 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874250 -1.9839647 -1.9835331 -1.9834134 -1.9833766 -1.9816068 -1.9813161 -1.9779755 -1.9778557 -1.9777468 -1.9774895 -1.9771821 -1.9770847 -1.9768681 -1.9766381 -1.9749649 -1.9743660 -1.9732821 -1.9728477 -0.4315816 -0.2462872 -0.1723440 -0.1374752 0.1669436 0.2361188 0.3287277 0.3631433 0.3908336 0.4298042 0.5073529 0.5345100 0.5448008 0.5459536 0.5822301 0.6096666 0.6101802 0.6156585 0.7444776 0.8077033 0.9334077 0.9739942 0.9748971 0.9872441 1.0948483 1.0976392 1.1206173 1.2481534 1.2865831 1.4358252 1.4379652 1.4825088 1.4891354 1.5180837 1.5635346 1.5745128 1.6122438 1.6378846 1.6735152 1.6859136 1.7108024 1.8105954 1.8226570 1.8450190 1.8593600 1.8710152 1.8823185 1.9448541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01689 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874250 -1.9839648 -1.9835330 -1.9834134 -1.9833766 -1.9816068 -1.9813160 -1.9779755 -1.9778557 -1.9777468 -1.9774894 -1.9771820 -1.9770848 -1.9768680 -1.9766382 -1.9749650 -1.9743659 -1.9732819 -1.9728476 -0.4315922 -0.2462345 -0.1723822 -0.1374786 0.1669424 0.2361053 0.3286922 0.3633846 0.3906936 0.4297041 0.5073486 0.5345127 0.5448000 0.5459532 0.5822327 0.6096680 0.6101822 0.6156622 0.7444727 0.8076873 0.9335867 0.9740114 0.9749187 0.9873269 1.0946124 1.0976389 1.1206194 1.2481445 1.2865649 1.4358841 1.4380011 1.4824518 1.4893576 1.5179003 1.5635260 1.5744936 1.6122852 1.6378914 1.6733974 1.6859035 1.7106632 1.8105511 1.8229331 1.8452386 1.8593915 1.8707176 1.8820486 1.9448299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01577 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874250 -1.9839648 -1.9835330 -1.9834134 -1.9833766 -1.9816068 -1.9813159 -1.9779755 -1.9778556 -1.9777467 -1.9774893 -1.9771820 -1.9770848 -1.9768680 -1.9766383 -1.9749651 -1.9743659 -1.9732818 -1.9728476 -0.4316021 -0.2461851 -0.1724179 -0.1374817 0.1669412 0.2360927 0.3286590 0.3636133 0.3905596 0.4296105 0.5073446 0.5345152 0.5447993 0.5459528 0.5822352 0.6096694 0.6101840 0.6156656 0.7444682 0.8076724 0.9337546 0.9740275 0.9749389 0.9874047 1.0943910 1.0976387 1.1206212 1.2481363 1.2865479 1.4359394 1.4380344 1.4823983 1.4895689 1.5177253 1.5635179 1.5744757 1.6123243 1.6378981 1.6732869 1.6858940 1.7105326 1.8105097 1.8231945 1.8454472 1.8594209 1.8704360 1.8817930 1.9448073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4432.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01464 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877503 -1.9874249 -1.9839649 -1.9835329 -1.9834134 -1.9833765 -1.9816068 -1.9813158 -1.9779755 -1.9778556 -1.9777467 -1.9774893 -1.9771819 -1.9770849 -1.9768679 -1.9766383 -1.9749652 -1.9743659 -1.9732817 -1.9728475 -0.4316113 -0.2461390 -0.1724513 -0.1374847 0.1669401 0.2360811 0.3286280 0.3638290 0.3904321 0.4295233 0.5073409 0.5345175 0.5447986 0.5459525 0.5822375 0.6096706 0.6101857 0.6156689 0.7444639 0.8076585 0.9339112 0.9740424 0.9749577 0.9874773 1.0941843 1.0976385 1.1206230 1.2481286 1.2865321 1.4359910 1.4380654 1.4823484 1.4897688 1.5175594 1.5635104 1.5744591 1.6123609 1.6379046 1.6731838 1.6858852 1.7104109 1.8104711 1.8234407 1.8456441 1.8594484 1.8701710 1.8815523 1.9447863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5171.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01351 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877504 -1.9874249 -1.9839649 -1.9835329 -1.9834134 -1.9833765 -1.9816067 -1.9813157 -1.9779755 -1.9778556 -1.9777467 -1.9774892 -1.9771819 -1.9770849 -1.9768679 -1.9766384 -1.9749653 -1.9743658 -1.9732816 -1.9728475 -0.4316199 -0.2460963 -0.1724822 -0.1374874 0.1669392 0.2360702 0.3285993 0.3640312 0.3903116 0.4294426 0.5073375 0.5345197 0.5447980 0.5459522 0.5822396 0.6096718 0.6101873 0.6156718 0.7444600 0.8076456 0.9340565 0.9740563 0.9749751 0.9875447 1.0939925 1.0976383 1.1206246 1.2481215 1.2865174 1.4360389 1.4380939 1.4823021 1.4899567 1.5174031 1.5635033 1.5744436 1.6123950 1.6379109 1.6730882 1.6858771 1.7102979 1.8104354 1.8236713 1.8458290 1.8594738 1.8699230 1.8813269 1.9447668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01239 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874307 -1.9839649 -1.9835345 -1.9834140 -1.9833786 -1.9816214 -1.9813438 -1.9779910 -1.9778608 -1.9777526 -1.9775148 -1.9771818 -1.9771040 -1.9768740 -1.9766401 -1.9749833 -1.9743667 -1.9732898 -1.9728489 -0.4316277 -0.2460571 -0.1725108 -0.1374900 0.1669382 0.2360602 0.3285729 0.3642188 0.3901983 0.4293663 0.5073341 0.5345214 0.5447955 0.5459477 0.5822398 0.6096720 0.6101830 0.6156582 0.7444559 0.8076333 0.9341903 0.9740690 0.9749911 0.9876062 1.0938147 1.0976374 1.1206259 1.2481149 1.2865037 1.4360827 1.4381201 1.4822589 1.4901312 1.5172560 1.5634951 1.5744248 1.6124265 1.6379163 1.6729995 1.6858683 1.7101933 1.8104018 1.8238740 1.8460012 1.8594970 1.8696882 1.8811172 1.9447485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01126 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874307 -1.9839650 -1.9835345 -1.9834140 -1.9833786 -1.9816214 -1.9813438 -1.9779910 -1.9778608 -1.9777526 -1.9775148 -1.9771818 -1.9771040 -1.9768740 -1.9766401 -1.9749834 -1.9743667 -1.9732897 -1.9728489 -0.4316349 -0.2460212 -0.1725369 -0.1374923 0.1669374 0.2360512 0.3285487 0.3643924 0.3900932 0.4292985 0.5073312 0.5345232 0.5447950 0.5459474 0.5822416 0.6096729 0.6101843 0.6156607 0.7444526 0.8076225 0.9343128 0.9740806 0.9750058 0.9876631 1.0936529 1.0976372 1.1206273 1.2481090 1.2864914 1.4361231 1.4381439 1.4822197 1.4902934 1.5171204 1.5634891 1.5744118 1.6124555 1.6379219 1.6729189 1.6858615 1.7100981 1.8103718 1.8240714 1.8461604 1.8595184 1.8694762 1.8809240 1.9447321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01014 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839650 -1.9835344 -1.9834140 -1.9833785 -1.9816214 -1.9813438 -1.9779910 -1.9778607 -1.9777526 -1.9775147 -1.9771818 -1.9771041 -1.9768740 -1.9766402 -1.9749834 -1.9743667 -1.9732896 -1.9728489 -0.4316414 -0.2459887 -0.1725604 -0.1374944 0.1669366 0.2360430 0.3285269 0.3645512 0.3899966 0.4292371 0.5073286 0.5345249 0.5447945 0.5459471 0.5822433 0.6096738 0.6101855 0.6156629 0.7444496 0.8076127 0.9344238 0.9740911 0.9750190 0.9877148 1.0935062 1.0976371 1.1206285 1.2481036 1.2864802 1.4361598 1.4381653 1.4821843 1.4904421 1.5169959 1.5634837 1.5744001 1.6124819 1.6379271 1.6728458 1.6858553 1.7100118 1.8103446 1.8242516 1.8463061 1.8595377 1.8692827 1.8807475 1.9447174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00901 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839650 -1.9835344 -1.9834140 -1.9833785 -1.9816214 -1.9813438 -1.9779910 -1.9778607 -1.9777526 -1.9775147 -1.9771817 -1.9771041 -1.9768740 -1.9766402 -1.9749835 -1.9743667 -1.9732895 -1.9728488 -0.4316472 -0.2459595 -0.1725815 -0.1374962 0.1669359 0.2360357 0.3285074 0.3646945 0.3899088 0.4291822 0.5073263 0.5345264 0.5447941 0.5459469 0.5822447 0.6096746 0.6101866 0.6156649 0.7444470 0.8076039 0.9345233 0.9741006 0.9750308 0.9877610 1.0933747 1.0976370 1.1206296 1.2480987 1.2864702 1.4361926 1.4381845 1.4821525 1.4905766 1.5168830 1.5634789 1.5743896 1.6125056 1.6379319 1.6727803 1.6858498 1.7099345 1.8103203 1.8244142 1.8464377 1.8595550 1.8691083 1.8805883 1.9447042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00788 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835344 -1.9834140 -1.9833785 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771817 -1.9771041 -1.9768740 -1.9766402 -1.9749835 -1.9743667 -1.9732894 -1.9728488 -0.4316524 -0.2459338 -0.1726002 -0.1374978 0.1669353 0.2360292 0.3284901 0.3648220 0.3898302 0.4291338 0.5073242 0.5345277 0.5447937 0.5459467 0.5822460 0.6096753 0.6101876 0.6156666 0.7444446 0.8075961 0.9346112 0.9741089 0.9750413 0.9878019 1.0932584 1.0976368 1.1206306 1.2480944 1.2864614 1.4362216 1.4382013 1.4821244 1.4906964 1.5167822 1.5634745 1.5743803 1.6125266 1.6379362 1.6727224 1.6858450 1.7098662 1.8102988 1.8245587 1.8465550 1.8595703 1.8689534 1.8804467 1.9446925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00676 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835344 -1.9834140 -1.9833785 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771041 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732893 -1.9728488 -0.4316568 -0.2459115 -0.1726163 -0.1374993 0.1669348 0.2360236 0.3284752 0.3649334 0.3897613 0.4290918 0.5073224 0.5345288 0.5447933 0.5459466 0.5822472 0.6096759 0.6101884 0.6156682 0.7444426 0.8075894 0.9346874 0.9741161 0.9750503 0.9878374 1.0931576 1.0976368 1.1206314 1.2480907 1.2864537 1.4362468 1.4382159 1.4821000 1.4908013 1.5166940 1.5634708 1.5743722 1.6125449 1.6379400 1.6726722 1.6858408 1.7098070 1.8102802 1.8246848 1.8466574 1.8595835 1.8688182 1.8803232 1.9446824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00563 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732892 -1.9728487 -0.4316606 -0.2458926 -0.1726300 -0.1375005 0.1669343 0.2360189 0.3284625 0.3650282 0.3897024 0.4290563 0.5073209 0.5345297 0.5447931 0.5459464 0.5822481 0.6096764 0.6101891 0.6156695 0.7444408 0.8075838 0.9347520 0.9741222 0.9750580 0.9878675 1.0930722 1.0976367 1.1206321 1.2480876 1.2864472 1.4362681 1.4382282 1.4820794 1.4908907 1.5166186 1.5634676 1.5743654 1.6125604 1.6379433 1.6726297 1.6858372 1.7097568 1.8102645 1.8247921 1.8467447 1.8595947 1.8687033 1.8802180 1.9446739 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00450 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732891 -1.9728487 -0.4316636 -0.2458772 -0.1726412 -0.1375014 0.1669340 0.2360150 0.3284522 0.3651062 0.3896538 0.4290273 0.5073197 0.5345305 0.5447928 0.5459463 0.5822489 0.6096768 0.6101897 0.6156705 0.7444394 0.8075791 0.9348049 0.9741272 0.9750643 0.9878921 1.0930022 1.0976366 1.1206327 1.2480850 1.2864419 1.4362856 1.4382382 1.4820624 1.4909644 1.5165565 1.5634650 1.5743598 1.6125731 1.6379460 1.6725949 1.6858343 1.7097157 1.8102516 1.8248803 1.8468166 1.8596038 1.8686088 1.8801316 1.9446669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00338 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732890 -1.9728487 -0.4316660 -0.2458652 -0.1726500 -0.1375022 0.1669337 0.2360120 0.3284441 0.3651672 0.3896157 0.4290047 0.5073187 0.5345312 0.5447926 0.5459462 0.5822495 0.6096771 0.6101901 0.6156713 0.7444383 0.8075755 0.9348461 0.9741311 0.9750691 0.9879113 1.0929477 1.0976366 1.1206332 1.2480831 1.2864378 1.4362992 1.4382460 1.4820493 1.4910220 1.5165078 1.5634630 1.5743555 1.6125831 1.6379481 1.6725678 1.6858321 1.7096837 1.8102416 1.8249492 1.8468728 1.8596109 1.8685351 1.8800641 1.9446614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00225 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771815 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743666 -1.9732889 -1.9728487 -0.4316677 -0.2458566 -0.1726562 -0.1375027 0.1669335 0.2360099 0.3284384 0.3652109 0.3895884 0.4289885 0.5073180 0.5345316 0.5447925 0.5459462 0.5822500 0.6096773 0.6101904 0.6156719 0.7444375 0.8075729 0.9348755 0.9741338 0.9750726 0.9879250 1.0929088 1.0976365 1.1206335 1.2480816 1.2864349 1.4363089 1.4382516 1.4820399 1.4910633 1.5164729 1.5634615 1.5743524 1.6125901 1.6379497 1.6725484 1.6858305 1.7096609 1.8102344 1.8249985 1.8469130 1.8596160 1.8684823 1.8800158 1.9446575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00113 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833784 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771815 -1.9771042 -1.9768740 -1.9766403 -1.9749837 -1.9743666 -1.9732888 -1.9728487 -0.4316688 -0.2458514 -0.1726599 -0.1375031 0.1669333 0.2360086 0.3284349 0.3652371 0.3895719 0.4289788 0.5073176 0.5345319 0.5447924 0.5459461 0.5822503 0.6096775 0.6101906 0.6156723 0.7444371 0.8075714 0.9348931 0.9741355 0.9750747 0.9879332 1.0928854 1.0976365 1.1206337 1.2480808 1.2864331 1.4363147 1.4382549 1.4820342 1.4910881 1.5164519 1.5634606 1.5743506 1.6125944 1.6379506 1.6725368 1.6858295 1.7096472 1.8102301 1.8250281 1.8469372 1.8596191 1.8684505 1.8799867 1.9446552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5310.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3034.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.00000 G MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446562 -3.2446486 -3.2397237 -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835343 -1.9834141 -1.9833890 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771838 -1.9771042 -1.9768814 -1.9766405 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316691 -0.2458497 -0.1726615 -0.1375032 0.1669328 0.2360081 0.3284333 0.3652458 0.3895662 0.4289756 0.5073124 0.5345246 0.5447924 0.5459461 0.5822388 0.6096775 0.6101872 0.6156724 0.7444366 0.8075709 0.9348973 0.9741361 0.9750754 0.9879360 1.0928774 1.0976365 1.1206338 1.2480804 1.2864316 1.4363164 1.4382560 1.4820317 1.4910960 1.5164449 1.5634593 1.5743499 1.6125953 1.6379488 1.6725329 1.6858292 1.7096423 1.8102287 1.8250380 1.8469446 1.8596195 1.8684399 1.8799766 1.9446518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 683 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 683 4 allocate phsc 0.0 MB dimensions 683 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6372.240 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2832.107 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00100 0.00000 0.00000 MATRIX SIZE 683 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252524 -3.2446562 -3.2446486 -3.2397237 -3.2397057 -3.2142452 -3.2142204 -1.9877505 -1.9874307 -1.9839651 -1.9835343 -1.9834141 -1.9833890 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771838 -1.9771042 -1.9768815 -1.9766405 -1.9749847 -1.9743678 -1.9733395 -1.9728597 -0.4316688 -0.2458501 -0.1726614 -0.1375040 0.1669347 0.2360067 0.3284243 0.3652549 0.3895677 0.4289759 0.5073125 0.5345246 0.5447924 0.5459461 0.5822388 0.6096775 0.6101870 0.6156723 0.7444368 0.8075715 0.9348972 0.9741364 0.9750726 0.9879360 1.0928779 1.0976363 1.1206325 1.2480806 1.2864303 1.4363161 1.4382548 1.4820312 1.4910965 1.5164360 1.5634734 1.5743514 1.6125811 1.6379260 1.6725555 1.6858284 1.7096571 1.8101964 1.8250711 1.8469447 1.8596082 1.8684420 1.8799905 1.9446536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00201 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771815 -1.9771042 -1.9768739 -1.9766403 -1.9749836 -1.9743667 -1.9732899 -1.9728485 -0.4316677 -0.2458511 -0.1726608 -0.1375064 0.1669409 0.2360028 0.3283977 0.3652822 0.3895725 0.4289770 0.5073179 0.5345320 0.5447922 0.5459459 0.5822502 0.6096773 0.6101900 0.6156722 0.7444379 0.8075734 0.9348987 0.9741374 0.9750645 0.9879363 1.0928798 1.0976357 1.1206289 1.2480811 1.2864272 1.4363156 1.4382514 1.4820306 1.4910984 1.5164094 1.5635166 1.5743556 1.6125388 1.6378599 1.6726232 1.6858262 1.7097020 1.8101005 1.8251693 1.8469457 1.8595748 1.8684484 1.8800324 1.9446617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00301 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771042 -1.9768740 -1.9766403 -1.9749836 -1.9743667 -1.9732899 -1.9728485 -0.4316659 -0.2458529 -0.1726604 -0.1375103 0.1669503 0.2359961 0.3283527 0.3653274 0.3895802 0.4289787 0.5073182 0.5345322 0.5447920 0.5459457 0.5822504 0.6096771 0.6101890 0.6156720 0.7444391 0.8075766 0.9348983 0.9741390 0.9750509 0.9879367 1.0928826 1.0976347 1.1206227 1.2480819 1.2864206 1.4363143 1.4382456 1.4820285 1.4911008 1.5163652 1.5635869 1.5743627 1.6124677 1.6377468 1.6727353 1.6858224 1.7097761 1.8099433 1.8253302 1.8469462 1.8595187 1.8684590 1.8801013 1.9446709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00402 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771041 -1.9768740 -1.9766403 -1.9749836 -1.9743667 -1.9732899 -1.9728485 -0.4316635 -0.2458554 -0.1726597 -0.1375159 0.1669635 0.2359867 0.3282900 0.3653905 0.3895910 0.4289811 0.5073186 0.5345325 0.5447917 0.5459453 0.5822507 0.6096767 0.6101876 0.6156717 0.7444408 0.8075810 0.9348979 0.9741413 0.9750318 0.9879373 1.0928865 1.0976333 1.1206141 1.2480830 1.2864114 1.4363125 1.4382376 1.4820254 1.4911042 1.5163036 1.5636850 1.5743726 1.6123683 1.6375896 1.6728910 1.6858172 1.7098796 1.8097287 1.8255502 1.8469470 1.8594407 1.8684738 1.8801971 1.9446839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00502 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142439 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835343 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771041 -1.9768741 -1.9766403 -1.9749836 -1.9743668 -1.9732899 -1.9728486 -0.4316603 -0.2458586 -0.1726589 -0.1375230 0.1669804 0.2359746 0.3282095 0.3654714 0.3896048 0.4289841 0.5073191 0.5345329 0.5447913 0.5459449 0.5822511 0.6096763 0.6101859 0.6156714 0.7444430 0.8075867 0.9348972 0.9741442 0.9750073 0.9879380 1.0928915 1.0976315 1.1206030 1.2480845 1.2863995 1.4363102 1.4382272 1.4820213 1.4911085 1.5162251 1.5638105 1.5743854 1.6122409 1.6373895 1.6730892 1.6858104 1.7100124 1.8094612 1.8258245 1.8469479 1.8593416 1.8684929 1.8803192 1.9447005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00602 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833781 -1.9816215 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771040 -1.9768742 -1.9766402 -1.9749835 -1.9743668 -1.9732899 -1.9728486 -0.4316564 -0.2458625 -0.1726579 -0.1375317 0.1670011 0.2359598 0.3281118 0.3655697 0.3896217 0.4289879 0.5073197 0.5345334 0.5447908 0.5459443 0.5822515 0.6096758 0.6101838 0.6156709 0.7444456 0.8075936 0.9348965 0.9741478 0.9749773 0.9879388 1.0928977 1.0976293 1.1205895 1.2480862 1.2863850 1.4363074 1.4382146 1.4820160 1.4911138 1.5161301 1.5639633 1.5744010 1.6120857 1.6371480 1.6733284 1.6858022 1.7101742 1.8091460 1.8261481 1.8469491 1.8592220 1.8685162 1.8804667 1.9447207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00703 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779910 -1.9778607 -1.9777527 -1.9775147 -1.9771816 -1.9771040 -1.9768744 -1.9766402 -1.9749835 -1.9743668 -1.9732898 -1.9728486 -0.4316519 -0.2458671 -0.1726568 -0.1375420 0.1670256 0.2359423 0.3279968 0.3656853 0.3896416 0.4289923 0.5073205 0.5345340 0.5447902 0.5459437 0.5822521 0.6096751 0.6101813 0.6156704 0.7444488 0.8076018 0.9348956 0.9741520 0.9749419 0.9879398 1.0929049 1.0976267 1.1205736 1.2480883 1.2863678 1.4363041 1.4381997 1.4820095 1.4911201 1.5160190 1.5641427 1.5744194 1.6119030 1.6368668 1.6736069 1.6857925 1.7103646 1.8087883 1.8265156 1.8469506 1.8590830 1.8685438 1.8806389 1.9447447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00803 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877505 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779910 -1.9778606 -1.9777528 -1.9775147 -1.9771816 -1.9771039 -1.9768745 -1.9766402 -1.9749835 -1.9743669 -1.9732898 -1.9728487 -0.4316466 -0.2458724 -0.1726554 -0.1375538 0.1670538 0.2359222 0.3278651 0.3658177 0.3896646 0.4289974 0.5073213 0.5345347 0.5447895 0.5459429 0.5822527 0.6096744 0.6101784 0.6156698 0.7444524 0.8076113 0.9348946 0.9741569 0.9749011 0.9879409 1.0929133 1.0976237 1.1205551 1.2480907 1.2863479 1.4363003 1.4381827 1.4820017 1.4911272 1.5158925 1.5643484 1.5744407 1.6116932 1.6365476 1.6739230 1.6857813 1.7105834 1.8083932 1.8269221 1.8469523 1.8589254 1.8685756 1.8808347 1.9447724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6316.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00904 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839651 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779910 -1.9778606 -1.9777528 -1.9775147 -1.9771817 -1.9771038 -1.9768746 -1.9766401 -1.9749834 -1.9743669 -1.9732898 -1.9728487 -0.4316406 -0.2458784 -0.1726539 -0.1375673 0.1670858 0.2358994 0.3277170 0.3659667 0.3896907 0.4290033 0.5073223 0.5345355 0.5447887 0.5459421 0.5822534 0.6096736 0.6101751 0.6156691 0.7444565 0.8076220 0.9348934 0.9741624 0.9748549 0.9879422 1.0929227 1.0976203 1.1205342 1.2480934 1.2863254 1.4362959 1.4381634 1.4819922 1.4911353 1.5157514 1.5645797 1.5744648 1.6114567 1.6361924 1.6742746 1.6857686 1.7108301 1.8079655 1.8273627 1.8469542 1.8587504 1.8686116 1.8810531 1.9448037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01004 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839650 -1.9835344 -1.9834140 -1.9833782 -1.9816214 -1.9813438 -1.9779909 -1.9778606 -1.9777528 -1.9775147 -1.9771817 -1.9771037 -1.9768748 -1.9766400 -1.9749834 -1.9743670 -1.9732897 -1.9728488 -0.4316339 -0.2458852 -0.1726522 -0.1375823 0.1671216 0.2358739 0.3275528 0.3661318 0.3897198 0.4290098 0.5073234 0.5345363 0.5447878 0.5459411 0.5822542 0.6096727 0.6101715 0.6156683 0.7444611 0.8076341 0.9348921 0.9741686 0.9748033 0.9879435 1.0929333 1.0976165 1.1205109 1.2480964 1.2863002 1.4362911 1.4381421 1.4819810 1.4911443 1.5155963 1.5648361 1.5744917 1.6111938 1.6358032 1.6746599 1.6857544 1.7111043 1.8075094 1.8278333 1.8469564 1.8585589 1.8686518 1.8812930 1.9448388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01104 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839650 -1.9835344 -1.9834140 -1.9833782 -1.9816213 -1.9813438 -1.9779909 -1.9778606 -1.9777528 -1.9775147 -1.9771817 -1.9771036 -1.9768749 -1.9766400 -1.9749833 -1.9743670 -1.9732897 -1.9728488 -0.4316265 -0.2458927 -0.1726503 -0.1375989 0.1671611 0.2358457 0.3273730 0.3663126 0.3897520 0.4290169 0.5073246 0.5345373 0.5447869 0.5459401 0.5822551 0.6096717 0.6101675 0.6156674 0.7444662 0.8076473 0.9348906 0.9741754 0.9747464 0.9879450 1.0929450 1.0976123 1.1204851 1.2480997 1.2862723 1.4362857 1.4381186 1.4819678 1.4911542 1.5154281 1.5651169 1.5745214 1.6109052 1.6353821 1.6750766 1.6857388 1.7114055 1.8070287 1.8283299 1.8469590 1.8583522 1.8686963 1.8815533 1.9448775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01205 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877504 -1.9874306 -1.9839650 -1.9835345 -1.9834140 -1.9833782 -1.9816213 -1.9813437 -1.9779909 -1.9778606 -1.9777528 -1.9775148 -1.9771818 -1.9771035 -1.9768751 -1.9766399 -1.9749833 -1.9743671 -1.9732896 -1.9728489 -0.4316184 -0.2459008 -0.1726482 -0.1376170 0.1672044 0.2358149 0.3271780 0.3665087 0.3897872 0.4290248 0.5073259 0.5345384 0.5447858 0.5459389 0.5822560 0.6096706 0.6101631 0.6156665 0.7444718 0.8076618 0.9348891 0.9741829 0.9746841 0.9879466 1.0929578 1.0976077 1.1204569 1.2481034 1.2862417 1.4362798 1.4380931 1.4819524 1.4911649 1.5152477 1.5654214 1.5745540 1.6105914 1.6349310 1.6755229 1.6857217 1.7117332 1.8065268 1.8288492 1.8469618 1.8581314 1.8687450 1.8818329 1.9449200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2807.300 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01305 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877503 -1.9874306 -1.9839650 -1.9835345 -1.9834140 -1.9833783 -1.9816213 -1.9813437 -1.9779909 -1.9778606 -1.9777528 -1.9775148 -1.9771818 -1.9771034 -1.9768753 -1.9766398 -1.9749832 -1.9743671 -1.9732896 -1.9728489 -0.4316096 -0.2459097 -0.1726460 -0.1376367 0.1672514 0.2357815 0.3269683 0.3667197 0.3898255 0.4290334 0.5073274 0.5345395 0.5447847 0.5459377 0.5822571 0.6096694 0.6101583 0.6156655 0.7444778 0.8076776 0.9348873 0.9741910 0.9746164 0.9879482 1.0929717 1.0976027 1.1204262 1.2481074 1.2862084 1.4362734 1.4380656 1.4819345 1.4911765 1.5150559 1.5657489 1.5745894 1.6102528 1.6344520 1.6759967 1.6857031 1.7120868 1.8060065 1.8293885 1.8469649 1.8578975 1.8687979 1.8821307 1.9449662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01406 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877503 -1.9874306 -1.9839650 -1.9835345 -1.9834140 -1.9833783 -1.9816212 -1.9813437 -1.9779909 -1.9778605 -1.9777528 -1.9775148 -1.9771819 -1.9771033 -1.9768755 -1.9766397 -1.9749831 -1.9743672 -1.9732895 -1.9728490 -0.4316001 -0.2459193 -0.1726435 -0.1376580 0.1673022 0.2357453 0.3267443 0.3669449 0.3898668 0.4290427 0.5073289 0.5345408 0.5447835 0.5459364 0.5822582 0.6096681 0.6101532 0.6156644 0.7444844 0.8076947 0.9348855 0.9741998 0.9745435 0.9879499 1.0929868 1.0975973 1.1203931 1.2481116 1.2861724 1.4362666 1.4380361 1.4819138 1.4911889 1.5148538 1.5660987 1.5746275 1.6098901 1.6339470 1.6764960 1.6856831 1.7124657 1.8054704 1.8299451 1.8469684 1.8576516 1.8688550 1.8824456 1.9450161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01506 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877502 -1.9874306 -1.9839649 -1.9835345 -1.9834140 -1.9833783 -1.9816212 -1.9813437 -1.9779908 -1.9778605 -1.9777528 -1.9775148 -1.9771819 -1.9771032 -1.9768757 -1.9766396 -1.9749831 -1.9743673 -1.9732894 -1.9728490 -0.4315899 -0.2459296 -0.1726409 -0.1376809 0.1673567 0.2357066 0.3265066 0.3671840 0.3899111 0.4290526 0.5073306 0.5345421 0.5447821 0.5459349 0.5822594 0.6096667 0.6101476 0.6156632 0.7444914 0.8077130 0.9348835 0.9742092 0.9744652 0.9879517 1.0930029 1.0975915 1.1203575 1.2481163 1.2861336 1.4362592 1.4380048 1.4818901 1.4912021 1.5146422 1.5664700 1.5746685 1.6095039 1.6334178 1.6770191 1.6856616 1.7128693 1.8049206 1.8305169 1.8469722 1.8573948 1.8689164 1.8827767 1.9450697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01606 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877502 -1.9874306 -1.9839649 -1.9835346 -1.9834141 -1.9833783 -1.9816211 -1.9813437 -1.9779908 -1.9778605 -1.9777528 -1.9775148 -1.9771820 -1.9771030 -1.9768759 -1.9766395 -1.9749830 -1.9743673 -1.9732894 -1.9728491 -0.4315790 -0.2459407 -0.1726381 -0.1377052 0.1674150 0.2356652 0.3262556 0.3674364 0.3899585 0.4290633 0.5073324 0.5345435 0.5447807 0.5459334 0.5822607 0.6096652 0.6101417 0.6156619 0.7444989 0.8077326 0.9348813 0.9742193 0.9743817 0.9879535 1.0930202 1.0975853 1.1203195 1.2481212 1.2860921 1.4362512 1.4379716 1.4818629 1.4912160 1.5144224 1.5668621 1.5747123 1.6090949 1.6328663 1.6775641 1.6856387 1.7132971 1.8043589 1.8311021 1.8469764 1.8571281 1.8689819 1.8831228 1.9451270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01707 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877502 -1.9874306 -1.9839649 -1.9835346 -1.9834141 -1.9833783 -1.9816211 -1.9813437 -1.9779908 -1.9778605 -1.9777528 -1.9775149 -1.9771820 -1.9771029 -1.9768761 -1.9766394 -1.9749829 -1.9743674 -1.9732893 -1.9728492 -0.4315674 -0.2459524 -0.1726352 -0.1377312 0.1674770 0.2356211 0.3259918 0.3677017 0.3900088 0.4290747 0.5073343 0.5345451 0.5447792 0.5459317 0.5822620 0.6096637 0.6101354 0.6156606 0.7445069 0.8077534 0.9348790 0.9742300 0.9742929 0.9879554 1.0930386 1.0975787 1.1202790 1.2481264 1.2860478 1.4362428 1.4379367 1.4818321 1.4912308 1.5141951 1.5672741 1.5747589 1.6086636 1.6322941 1.6781293 1.6856143 1.7137483 1.8037869 1.8316992 1.8469810 1.8568523 1.8690516 1.8834830 1.9451880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01807 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877501 -1.9874306 -1.9839648 -1.9835346 -1.9834141 -1.9833784 -1.9816210 -1.9813437 -1.9779907 -1.9778605 -1.9777528 -1.9775149 -1.9771821 -1.9771027 -1.9768763 -1.9766393 -1.9749828 -1.9743675 -1.9732892 -1.9728492 -0.4315551 -0.2459649 -0.1726320 -0.1377587 0.1675427 0.2355744 0.3257157 0.3679793 0.3900622 0.4290867 0.5073363 0.5345467 0.5447776 0.5459300 0.5822635 0.6096620 0.6101288 0.6156591 0.7445154 0.8077755 0.9348766 0.9741988 0.9742413 0.9879572 1.0930581 1.0975717 1.1202361 1.2481320 1.2860008 1.4362339 1.4379001 1.4817971 1.4912462 1.5139617 1.5677054 1.5748083 1.6082108 1.6317028 1.6787133 1.6855885 1.7142223 1.8032059 1.8323068 1.8469861 1.8565685 1.8691255 1.8838566 1.9452528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.01908 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877501 -1.9874306 -1.9839648 -1.9835347 -1.9834141 -1.9833784 -1.9816210 -1.9813437 -1.9779907 -1.9778604 -1.9777528 -1.9775149 -1.9771822 -1.9771025 -1.9768766 -1.9766392 -1.9749827 -1.9743676 -1.9732892 -1.9728493 -0.4315420 -0.2459781 -0.1726287 -0.1377877 0.1676122 0.2355251 0.3254279 0.3682688 0.3901185 0.4290995 0.5073385 0.5345484 0.5447759 0.5459281 0.5822650 0.6096602 0.6101217 0.6156576 0.7445244 0.8077989 0.9348740 0.9740996 0.9742534 0.9879591 1.0930787 1.0975643 1.1201908 1.2481379 1.2859509 1.4362245 1.4378618 1.4817577 1.4912623 1.5137230 1.5681552 1.5748605 1.6077371 1.6310939 1.6793145 1.6855613 1.7147184 1.8026170 1.8329237 1.8469916 1.8562775 1.8692036 1.8842426 1.9453214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02008 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877500 -1.9874306 -1.9839648 -1.9835347 -1.9834141 -1.9833784 -1.9816209 -1.9813437 -1.9779907 -1.9778604 -1.9777528 -1.9775149 -1.9771822 -1.9771024 -1.9768768 -1.9766391 -1.9749826 -1.9743676 -1.9732891 -1.9728493 -0.4315283 -0.2459920 -0.1726252 -0.1378183 0.1676854 0.2354732 0.3251287 0.3685696 0.3901779 0.4291130 0.5073407 0.5345502 0.5447741 0.5459262 0.5822666 0.6096583 0.6101143 0.6156560 0.7445339 0.8078235 0.9348713 0.9739952 0.9742660 0.9879609 1.0931005 1.0975565 1.1201430 1.2481441 1.2858982 1.4362146 1.4378220 1.4817133 1.4912790 1.5134801 1.5686227 1.5749155 1.6072432 1.6304687 1.6799315 1.6855327 1.7152360 1.8020213 1.8335489 1.8469976 1.8559800 1.8692859 1.8846403 1.9453936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02108 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142204 -1.9877500 -1.9874306 -1.9839647 -1.9835348 -1.9834141 -1.9833784 -1.9816209 -1.9813437 -1.9779906 -1.9778604 -1.9777528 -1.9775150 -1.9771823 -1.9771022 -1.9768771 -1.9766389 -1.9749825 -1.9743677 -1.9732890 -1.9728494 -0.4315139 -0.2460066 -0.1726215 -0.1378504 0.1677623 0.2354187 0.3248187 0.3688813 0.3902402 0.4291272 0.5073431 0.5345521 0.5447723 0.5459242 0.5822683 0.6096564 0.6101065 0.6156543 0.7445439 0.8078494 0.9348685 0.9738856 0.9742793 0.9879628 1.0931233 1.0975483 1.1200928 1.2481506 1.2858426 1.4362041 1.4377807 1.4816637 1.4912963 1.5132342 1.5691073 1.5749733 1.6067298 1.6298285 1.6805630 1.6855027 1.7157743 1.8014197 1.8341817 1.8470041 1.8556767 1.8693724 1.8850489 1.9454696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02209 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877499 -1.9874306 -1.9839647 -1.9835348 -1.9834141 -1.9833785 -1.9816208 -1.9813437 -1.9779906 -1.9778603 -1.9777528 -1.9775150 -1.9771824 -1.9771020 -1.9768774 -1.9766388 -1.9749824 -1.9743678 -1.9732889 -1.9728495 -0.4314988 -0.2460219 -0.1726176 -0.1378841 0.1678430 0.2353616 0.3244984 0.3692034 0.3903055 0.4291422 0.5073456 0.5345541 0.5447703 0.5459220 0.5822700 0.6096543 0.6100983 0.6156526 0.7445543 0.8078765 0.9348655 0.9737710 0.9742933 0.9879645 1.0931473 1.0975397 1.1200401 1.2481574 1.2857842 1.4361932 1.4377380 1.4816083 1.4913142 1.5129862 1.5696081 1.5750338 1.6061976 1.6291745 1.6812080 1.6854713 1.7163327 1.8008128 1.8348212 1.8470112 1.8553685 1.8694630 1.8854678 1.9455494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3239.192 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02309 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877499 -1.9874306 -1.9839647 -1.9835349 -1.9834141 -1.9833785 -1.9816207 -1.9813437 -1.9779906 -1.9778603 -1.9777529 -1.9775150 -1.9771825 -1.9771018 -1.9768777 -1.9766386 -1.9749823 -1.9743679 -1.9732888 -1.9728495 -0.4314829 -0.2460380 -0.1726136 -0.1379192 0.1679274 0.2353019 0.3241682 0.3695354 0.3903738 0.4291578 0.5073482 0.5345562 0.5447683 0.5459198 0.5822718 0.6096522 0.6100898 0.6156507 0.7445653 0.8079049 0.9348623 0.9736512 0.9743079 0.9879662 1.0931724 1.0975307 1.1199851 1.2481646 1.2857229 1.4361818 1.4376940 1.4815467 1.4913327 1.5127373 1.5701244 1.5750971 1.6056474 1.6285078 1.6818652 1.6854386 1.7169105 1.8002014 1.8354668 1.8470188 1.8550559 1.8695578 1.8858964 1.9456330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02410 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877498 -1.9874306 -1.9839646 -1.9835349 -1.9834141 -1.9833785 -1.9816207 -1.9813437 -1.9779905 -1.9778603 -1.9777529 -1.9775150 -1.9771825 -1.9771016 -1.9768779 -1.9766385 -1.9749822 -1.9743680 -1.9732887 -1.9728496 -0.4314664 -0.2460548 -0.1726094 -0.1379559 0.1680155 0.2352397 0.3238286 0.3698769 0.3904450 0.4291742 0.5073510 0.5345584 0.5447661 0.5459175 0.5822738 0.6096500 0.6100808 0.6156488 0.7445768 0.8079346 0.9348590 0.9735263 0.9743231 0.9879679 1.0931986 1.0975212 1.1199276 1.2481720 1.2856587 1.4361698 1.4376487 1.4814785 1.4913516 1.5124885 1.5706557 1.5751631 1.6050797 1.6278294 1.6825337 1.6854045 1.7175070 1.7995859 1.8361179 1.8470271 1.8547394 1.8696567 1.8863340 1.9457203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 681 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 681 4 allocate phsc 0.0 MB dimensions 681 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10527.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5263.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3007.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02510 0.00000 0.00000 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446562 -3.2446486 -3.2397229 -3.2397053 -3.2142440 -3.2142205 -1.9877497 -1.9874305 -1.9839646 -1.9835349 -1.9834141 -1.9833786 -1.9816206 -1.9813437 -1.9779905 -1.9778602 -1.9777529 -1.9775151 -1.9771826 -1.9771013 -1.9768783 -1.9766383 -1.9749820 -1.9743681 -1.9732886 -1.9728497 -0.4314491 -0.2460723 -0.1726050 -0.1379941 0.1681073 0.2351748 0.3234799 0.3702275 0.3905191 0.4291913 0.5073538 0.5345607 0.5447639 0.5459150 0.5822758 0.6096476 0.6100715 0.6156468 0.7445887 0.8079655 0.9348556 0.9733964 0.9743390 0.9879694 1.0932259 1.0975114 1.1198677 1.2481798 1.2855916 1.4361574 1.4376022 1.4814032 1.4913709 1.5122407 1.5712012 1.5752319 1.6044953 1.6271403 1.6832125 1.6853690 1.7181214 1.7989669 1.8367741 1.8470360 1.8544198 1.8697597 1.8867801 1.9458114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02610 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874248 -1.9839645 -1.9835331 -1.9834137 -1.9833761 -1.9816043 -1.9813176 -1.9779770 -1.9778548 -1.9777470 -1.9774886 -1.9771823 -1.9770821 -1.9768726 -1.9766363 -1.9749660 -1.9743671 -1.9732797 -1.9728480 -0.4314312 -0.2460905 -0.1726002 -0.1380337 0.1682028 0.2351075 0.3231227 0.3705874 0.3905963 0.4292114 0.5073570 0.5345634 0.5447636 0.5459166 0.5822798 0.6096461 0.6100671 0.6156617 0.7446016 0.8079981 0.9348523 0.9732615 0.9743556 0.9879713 1.0932552 1.0975018 1.1198055 1.2481880 1.2855217 1.4361448 1.4375548 1.4813204 1.4913911 1.5119974 1.5717611 1.5753081 1.6038949 1.6264424 1.6839009 1.6853337 1.7187536 1.7983466 1.8374481 1.8470458 1.8540976 1.8698689 1.8872343 1.9459069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02711 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877496 -1.9874248 -1.9839644 -1.9835331 -1.9834137 -1.9833761 -1.9816043 -1.9813176 -1.9779770 -1.9778547 -1.9777470 -1.9774887 -1.9771824 -1.9770819 -1.9768729 -1.9766361 -1.9749660 -1.9743672 -1.9732795 -1.9728481 -0.4314125 -0.2461095 -0.1725954 -0.1380750 0.1683020 0.2350376 0.3227572 0.3709548 0.3906763 0.4292300 0.5073601 0.5345659 0.5447612 0.5459140 0.5822819 0.6096436 0.6100570 0.6156595 0.7446146 0.8080316 0.9348486 0.9731216 0.9743728 0.9879727 1.0932848 1.0974912 1.1197407 1.2481964 1.2854487 1.4361313 1.4375063 1.4812295 1.4914112 1.5117549 1.5723331 1.5753824 1.6032792 1.6257343 1.6845978 1.6852956 1.7194020 1.7977218 1.8381131 1.8470562 1.8537730 1.8699802 1.8876960 1.9460056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02811 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252522 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877495 -1.9874247 -1.9839644 -1.9835332 -1.9834138 -1.9833762 -1.9816042 -1.9813176 -1.9779769 -1.9778547 -1.9777470 -1.9774888 -1.9771825 -1.9770817 -1.9768733 -1.9766359 -1.9749659 -1.9743673 -1.9732794 -1.9728482 -0.4313932 -0.2461292 -0.1725905 -0.1381177 0.1684049 0.2349651 0.3223840 0.3713300 0.3907592 0.4292494 0.5073633 0.5345685 0.5447587 0.5459113 0.5822841 0.6096410 0.6100466 0.6156572 0.7446280 0.8080663 0.9348447 0.9729767 0.9743906 0.9879738 1.0933154 1.0974802 1.1196736 1.2482051 1.2853726 1.4361174 1.4374569 1.4811300 1.4914315 1.5115164 1.5729176 1.5754595 1.6026488 1.6250179 1.6852561 1.6853027 1.7200665 1.7970946 1.8387820 1.8470674 1.8534466 1.8700956 1.8881648 1.9461081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2955.131 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.02912 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877494 -1.9874247 -1.9839643 -1.9835332 -1.9834138 -1.9833762 -1.9816041 -1.9813177 -1.9779769 -1.9778547 -1.9777471 -1.9774889 -1.9771826 -1.9770815 -1.9768736 -1.9766357 -1.9749658 -1.9743674 -1.9732793 -1.9728482 -0.4313731 -0.2461497 -0.1725854 -0.1381619 0.1685115 0.2348901 0.3220033 0.3717125 0.3908450 0.4292695 0.5073667 0.5345712 0.5447561 0.5459084 0.5822864 0.6096383 0.6100357 0.6156548 0.7446420 0.8081022 0.9348407 0.9728269 0.9744091 0.9879749 1.0933472 1.0974688 1.1196040 1.2482142 1.2852935 1.4361029 1.4374066 1.4810216 1.4914521 1.5112829 1.5735138 1.5755392 1.6020043 1.6242937 1.6852154 1.6860149 1.7207463 1.7964653 1.8394546 1.8470793 1.8531189 1.8702151 1.8886404 1.9462144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 677 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 677 4 allocate phsc 0.0 MB dimensions 677 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10342.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6205.775 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3182.449 Mflops Seclr4(Backtransform (CPU)) : 0.010 870.825 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03012 0.00000 0.00000 MATRIX SIZE 677 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397228 -3.2397052 -3.2142426 -3.2142204 -1.9877493 -1.9874247 -1.9839643 -1.9835333 -1.9834138 -1.9833762 -1.9816040 -1.9813177 -1.9779769 -1.9778546 -1.9777471 -1.9774889 -1.9771826 -1.9770812 -1.9768740 -1.9766355 -1.9749657 -1.9743675 -1.9732791 -1.9728483 -0.4313524 -0.2461709 -0.1725801 -0.1382075 0.1686218 0.2348126 0.3216156 0.3721022 0.3909336 0.4292903 0.5073701 0.5345740 0.5447534 0.5459055 0.5822888 0.6096355 0.6100245 0.6156524 0.7446564 0.8081394 0.9348365 0.9726723 0.9744282 0.9879758 1.0933801 1.0974570 1.1195321 1.2482236 1.2852114 1.4360880 1.4373557 1.4809038 1.4914728 1.5110552 1.5741213 1.5756217 1.6013466 1.6235626 1.6851733 1.6867336 1.7214409 1.7958342 1.8401305 1.8470922 1.8527902 1.8703388 1.8891223 1.9463246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03112 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877572 -1.9874361 -1.9839642 -1.9835333 -1.9834141 -1.9833806 -1.9816039 -1.9813177 -1.9779769 -1.9778546 -1.9777471 -1.9774890 -1.9771834 -1.9770810 -1.9768773 -1.9766435 -1.9749657 -1.9743792 -1.9732864 -1.9728582 -0.4313309 -0.2461928 -0.1725749 -0.1382548 0.1687356 0.2347325 0.3212211 0.3724981 0.3910248 0.4293101 0.5073659 0.5345727 0.5447506 0.5459025 0.5822796 0.6096326 0.6100105 0.6156499 0.7446714 0.8081779 0.9348322 0.9725125 0.9744479 0.9879758 1.0934135 1.0974448 1.1194577 1.2482322 1.2851246 1.4360722 1.4373031 1.4807761 1.4914930 1.5108343 1.5747391 1.5757069 1.6006737 1.6228229 1.6851300 1.6874561 1.7221464 1.7952014 1.8408095 1.8471038 1.8524588 1.8704665 1.8896030 1.9464264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03213 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877572 -1.9874361 -1.9839642 -1.9835334 -1.9834141 -1.9833806 -1.9816038 -1.9813178 -1.9779768 -1.9778546 -1.9777471 -1.9774891 -1.9771835 -1.9770808 -1.9768777 -1.9766433 -1.9749656 -1.9743793 -1.9732863 -1.9728583 -0.4313087 -0.2462155 -0.1725693 -0.1383034 0.1688532 0.2346500 0.3208203 0.3729008 0.3911191 0.4293325 0.5073695 0.5345757 0.5447477 0.5458994 0.5822821 0.6096296 0.6099985 0.6156472 0.7446868 0.8082176 0.9348277 0.9723481 0.9744683 0.9879763 1.0934486 1.0974322 1.1193809 1.2482422 1.2850363 1.4360562 1.4372509 1.4806381 1.4915138 1.5106209 1.5753675 1.5757948 1.5999910 1.6220793 1.6850855 1.6881865 1.7228685 1.7945673 1.8414914 1.8471186 1.8521291 1.8705983 1.8900967 1.9465442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10434.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5217.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3478.298 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03313 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252623 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877571 -1.9874361 -1.9839641 -1.9835334 -1.9834141 -1.9833806 -1.9816038 -1.9813178 -1.9779768 -1.9778545 -1.9777471 -1.9774892 -1.9771836 -1.9770806 -1.9768781 -1.9766430 -1.9749655 -1.9743795 -1.9732861 -1.9728584 -0.4312859 -0.2462389 -0.1725635 -0.1383535 0.1689745 0.2345650 0.3204134 0.3733096 0.3912164 0.4293557 0.5073733 0.5345787 0.5447448 0.5458962 0.5822847 0.6096265 0.6099862 0.6156446 0.7447028 0.8082586 0.9348231 0.9721789 0.9744893 0.9879766 1.0934849 1.0974191 1.1193018 1.2482526 1.2849448 1.4360398 1.4371982 1.4804894 1.4915347 1.5104158 1.5758853 1.5760057 1.5992969 1.6213303 1.6850397 1.6889219 1.7236035 1.7939319 1.8421760 1.8471344 1.8517994 1.8707342 1.8905958 1.9466659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 679 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 679 4 allocate phsc 0.0 MB dimensions 679 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 76 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6260.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3210.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 875.978 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.03414 0.00000 0.00000 MATRIX SIZE 679 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252622 -5.7252523 -3.2446561 -3.2446478 -3.2397244 -3.2397053 -3.2142436 -3.2142206 -1.9877570 -1.9874362 -1.9839641 -1.9835335 -1.9834141 -1.9833807 -1.9816037 -1.9813178 -1.9779768 -1.9778545 -1.9777472 -1.9774893 -1.9771837 -1.9770803 -1.9768786 -1.9766428 -1.9749654 -1.9743796 -1.9732860 -1.9728586 -0.4312623 -0.2462630 -0.1725575 -0.1384050 0.1690994 0.2344775 0.3200007 0.3737241 0.3913164 0.4293796 0.5073773 0.5345819 0.5447417 0.5458928 0.5822873 0.6096234 0.6099735 0.6156418 0.7447192 0.8083008 0.9348184 0.9720049 0.9745110 0.9879766 1.0935222 1.0974057 1.1192202 1.2482632 1.2848502 1.4360229 1.4371451 1.4803296 1.4915554 1.5102198 1.5759786 1.5766530 1.5985919 1.6205764 1.6849926 1.6896619 1.7243508 1.7932955 1.8428632 1.8471513 1.8514701 1.8708741 1.8911001 1.9467914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 118.561228990555 Maximum CPU time: 112.110000000000