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 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01046 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446567 -3.2446567 -3.2397143 -3.2397143 -3.2142295 -3.2142295 -1.9876046 -1.9876046 -1.9837199 -1.9837199 -1.9834607 -1.9834607 -1.9814613 -1.9814613 -1.9778706 -1.9778706 -1.9775878 -1.9775878 -1.9771298 -1.9771298 -1.9766442 -1.9766442 -1.9745803 -1.9745803 -1.9731484 -1.9731484 -0.3671025 -0.3671025 -0.1271733 -0.1271733 0.1886304 0.1886304 0.3577191 0.3577191 0.4480929 0.4480929 0.5256294 0.5256294 0.5469502 0.5469502 0.6039471 0.6039471 0.6078987 0.6078987 0.8029511 0.8029511 0.8400916 0.8400916 0.8872202 0.8872202 1.1071273 1.1071273 1.2908648 1.2908648 1.3118042 1.3118042 1.4854012 1.4854012 1.5282788 1.5282788 1.6011832 1.6011832 1.6322639 1.6322639 1.7347812 1.7347812 1.8436168 1.8436168 1.8825011 1.8825011 1.9150830 1.9150830 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00991 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446562 -3.2446562 -3.2397143 -3.2397143 -3.2142295 -3.2142295 -1.9876049 -1.9876049 -1.9837197 -1.9837197 -1.9834611 -1.9834611 -1.9814612 -1.9814612 -1.9778705 -1.9778705 -1.9775877 -1.9775877 -1.9771298 -1.9771298 -1.9766443 -1.9766443 -1.9745803 -1.9745803 -1.9731484 -1.9731484 -0.3671160 -0.3671160 -0.1271838 -0.1271838 0.1886176 0.1886176 0.3577080 0.3577080 0.4480945 0.4480945 0.5256303 0.5256303 0.5469535 0.5469535 0.6040503 0.6040503 0.6078081 0.6078081 0.8029560 0.8029560 0.8400866 0.8400866 0.8873239 0.8873239 1.1072628 1.1072628 1.2907696 1.2907696 1.3117365 1.3117365 1.4853809 1.4853809 1.5282067 1.5282067 1.6011759 1.6011759 1.6326688 1.6326688 1.7344194 1.7344194 1.8438028 1.8438028 1.8824649 1.8824649 1.9150285 1.9150285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00936 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252570 -5.7252570 -3.2446558 -3.2446558 -3.2397144 -3.2397144 -3.2142296 -3.2142296 -1.9876053 -1.9876053 -1.9837196 -1.9837196 -1.9834616 -1.9834616 -1.9814611 -1.9814611 -1.9778704 -1.9778704 -1.9775875 -1.9775875 -1.9771299 -1.9771299 -1.9766444 -1.9766444 -1.9745804 -1.9745804 -1.9731484 -1.9731484 -0.3671287 -0.3671287 -0.1271937 -0.1271937 0.1886054 0.1886054 0.3576975 0.3576975 0.4480960 0.4480960 0.5256311 0.5256311 0.5469565 0.5469565 0.6041527 0.6041527 0.6077176 0.6077176 0.8029605 0.8029605 0.8400818 0.8400818 0.8874222 0.8874222 1.1073910 1.1073910 1.2906790 1.2906790 1.3116729 1.3116729 1.4853616 1.4853616 1.5281383 1.5281383 1.6011690 1.6011690 1.6330553 1.6330553 1.7340734 1.7340734 1.8439809 1.8439809 1.8824296 1.8824296 1.9149760 1.9149760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00881 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446554 -3.2446554 -3.2397144 -3.2397144 -3.2142296 -3.2142296 -1.9876056 -1.9876056 -1.9837195 -1.9837195 -1.9834619 -1.9834619 -1.9814610 -1.9814610 -1.9778703 -1.9778703 -1.9775874 -1.9775874 -1.9771299 -1.9771299 -1.9766444 -1.9766444 -1.9745804 -1.9745804 -1.9731484 -1.9731484 -0.3671406 -0.3671406 -0.1272030 -0.1272030 0.1885940 0.1885940 0.3576876 0.3576876 0.4480974 0.4480974 0.5256319 0.5256319 0.5469594 0.5469594 0.6042544 0.6042544 0.6076272 0.6076272 0.8029648 0.8029648 0.8400772 0.8400772 0.8875150 0.8875150 1.1075121 1.1075121 1.2905931 1.2905931 1.3116134 1.3116134 1.4853433 1.4853433 1.5280736 1.5280736 1.6011626 1.6011626 1.6334229 1.6334229 1.7337436 1.7337436 1.8441507 1.8441507 1.8823953 1.8823953 1.9149256 1.9149256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00826 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446550 -3.2446550 -3.2397145 -3.2397145 -3.2142297 -3.2142297 -1.9876059 -1.9876059 -1.9837193 -1.9837193 -1.9834623 -1.9834623 -1.9814610 -1.9814610 -1.9778702 -1.9778702 -1.9775872 -1.9775872 -1.9771300 -1.9771300 -1.9766445 -1.9766445 -1.9745804 -1.9745804 -1.9731485 -1.9731485 -0.3671519 -0.3671519 -0.1272118 -0.1272118 0.1885833 0.1885833 0.3576783 0.3576783 0.4480988 0.4480988 0.5256326 0.5256326 0.5469621 0.5469621 0.6043551 0.6043551 0.6075371 0.6075371 0.8029689 0.8029689 0.8400729 0.8400729 0.8876023 0.8876023 1.1076259 1.1076259 1.2905118 1.2905118 1.3115579 1.3115579 1.4853260 1.4853260 1.5280126 1.5280126 1.6011567 1.6011567 1.6337710 1.6337710 1.7334307 1.7334307 1.8443119 1.8443119 1.8823623 1.8823623 1.9148776 1.9148776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00771 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252571 -5.7252571 -3.2446546 -3.2446546 -3.2397145 -3.2397145 -3.2142297 -3.2142297 -1.9876061 -1.9876061 -1.9837192 -1.9837192 -1.9834627 -1.9834627 -1.9814609 -1.9814609 -1.9778701 -1.9778701 -1.9775871 -1.9775871 -1.9771300 -1.9771300 -1.9766446 -1.9766446 -1.9745804 -1.9745804 -1.9731485 -1.9731485 -0.3671624 -0.3671624 -0.1272201 -0.1272201 0.1885732 0.1885732 0.3576696 0.3576696 0.4481000 0.4481000 0.5256333 0.5256333 0.5469646 0.5469646 0.6044548 0.6044548 0.6074472 0.6074472 0.8029726 0.8029726 0.8400689 0.8400689 0.8876841 0.8876841 1.1077324 1.1077324 1.2904354 1.2904354 1.3115063 1.3115063 1.4853098 1.4853098 1.5279553 1.5279553 1.6011511 1.6011511 1.6340993 1.6340993 1.7331351 1.7331351 1.8444643 1.8444643 1.8823307 1.8823307 1.9148319 1.9148319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00716 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446543 -3.2446543 -3.2397146 -3.2397146 -3.2142297 -3.2142297 -1.9876064 -1.9876064 -1.9837191 -1.9837191 -1.9834630 -1.9834630 -1.9814608 -1.9814608 -1.9778700 -1.9778700 -1.9775869 -1.9775869 -1.9771300 -1.9771300 -1.9766447 -1.9766447 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671722 -0.3671722 -0.1272277 -0.1272277 0.1885639 0.1885639 0.3576615 0.3576615 0.4481012 0.4481012 0.5256339 0.5256339 0.5469669 0.5469669 0.6045534 0.6045534 0.6073579 0.6073579 0.8029761 0.8029761 0.8400651 0.8400651 0.8877603 0.8877603 1.1078317 1.1078317 1.2903638 1.2903638 1.3114586 1.3114586 1.4852946 1.4852946 1.5279019 1.5279019 1.6011460 1.6011460 1.6344073 1.6344073 1.7328575 1.7328575 1.8446076 1.8446076 1.8823005 1.8823005 1.9147888 1.9147888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00661 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446539 -3.2446539 -3.2397146 -3.2397146 -3.2142297 -3.2142297 -1.9876066 -1.9876066 -1.9837190 -1.9837190 -1.9834633 -1.9834633 -1.9814607 -1.9814607 -1.9778700 -1.9778700 -1.9775868 -1.9775868 -1.9771300 -1.9771300 -1.9766447 -1.9766447 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671813 -0.3671813 -0.1272348 -0.1272348 0.1885552 0.1885552 0.3576540 0.3576540 0.4481023 0.4481023 0.5256345 0.5256345 0.5469691 0.5469691 0.6046507 0.6046507 0.6072691 0.6072691 0.8029793 0.8029793 0.8400616 0.8400616 0.8878310 0.8878310 1.1079236 1.1079236 1.2902972 1.2902972 1.3114146 1.3114146 1.4852805 1.4852805 1.5278523 1.5278523 1.6011412 1.6011412 1.6346944 1.6346944 1.7325983 1.7325983 1.8447414 1.8447414 1.8822719 1.8822719 1.9147483 1.9147483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00606 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446536 -3.2446536 -3.2397146 -3.2397146 -3.2142298 -3.2142298 -1.9876068 -1.9876068 -1.9837189 -1.9837189 -1.9834636 -1.9834636 -1.9814607 -1.9814607 -1.9778699 -1.9778699 -1.9775867 -1.9775867 -1.9771300 -1.9771300 -1.9766448 -1.9766448 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671896 -0.3671896 -0.1272413 -0.1272413 0.1885472 0.1885472 0.3576471 0.3576471 0.4481032 0.4481032 0.5256351 0.5256351 0.5469711 0.5469711 0.6047465 0.6047465 0.6071812 0.6071812 0.8029822 0.8029822 0.8400584 0.8400584 0.8878960 0.8878960 1.1080083 1.1080083 1.2902357 1.2902357 1.3113744 1.3113744 1.4852675 1.4852675 1.5278065 1.5278065 1.6011369 1.6011369 1.6349603 1.6349603 1.7323580 1.7323580 1.8448655 1.8448655 1.8822452 1.8822452 1.9147107 1.9147107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00551 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252572 -5.7252572 -3.2446534 -3.2446534 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876070 -1.9876070 -1.9837188 -1.9837188 -1.9834638 -1.9834638 -1.9814606 -1.9814606 -1.9778698 -1.9778698 -1.9775866 -1.9775866 -1.9771301 -1.9771301 -1.9766448 -1.9766448 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3671973 -0.3671973 -0.1272473 -0.1272473 0.1885399 0.1885399 0.3576408 0.3576408 0.4481041 0.4481041 0.5256355 0.5256355 0.5469729 0.5469729 0.6048405 0.6048405 0.6070943 0.6070943 0.8029849 0.8029849 0.8400555 0.8400555 0.8879555 0.8879555 1.1080856 1.1080856 1.2901793 1.2901793 1.3113379 1.3113379 1.4852555 1.4852555 1.5277646 1.5277646 1.6011329 1.6011329 1.6352045 1.6352045 1.7321370 1.7321370 1.8449796 1.8449796 1.8822202 1.8822202 1.9146760 1.9146760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00496 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446531 -3.2446531 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876072 -1.9876072 -1.9837187 -1.9837187 -1.9834641 -1.9834641 -1.9814606 -1.9814606 -1.9778698 -1.9778698 -1.9775865 -1.9775865 -1.9771301 -1.9771301 -1.9766449 -1.9766449 -1.9745805 -1.9745805 -1.9731485 -1.9731485 -0.3672041 -0.3672041 -0.1272527 -0.1272527 0.1885334 0.1885334 0.3576351 0.3576351 0.4481050 0.4481050 0.5256360 0.5256360 0.5469746 0.5469746 0.6049323 0.6049323 0.6070090 0.6070090 0.8029873 0.8029873 0.8400528 0.8400528 0.8880093 0.8880093 1.1081556 1.1081556 1.2901281 1.2901281 1.3113050 1.3113050 1.4852447 1.4852447 1.5277267 1.5277267 1.6011294 1.6011294 1.6354267 1.6354267 1.7319357 1.7319357 1.8450836 1.8450836 1.8821973 1.8821973 1.9146443 1.9146443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00441 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446529 -3.2446529 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876073 -1.9876073 -1.9837187 -1.9837187 -1.9834643 -1.9834643 -1.9814605 -1.9814605 -1.9778697 -1.9778697 -1.9775864 -1.9775864 -1.9771301 -1.9771301 -1.9766449 -1.9766449 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672103 -0.3672103 -0.1272575 -0.1272575 0.1885275 0.1885275 0.3576300 0.3576300 0.4481057 0.4481057 0.5256364 0.5256364 0.5469761 0.5469761 0.6050214 0.6050214 0.6069257 0.6069257 0.8029894 0.8029894 0.8400504 0.8400504 0.8880575 0.8880575 1.1082182 1.1082182 1.2900821 1.2900821 1.3112757 1.3112757 1.4852349 1.4852349 1.5276927 1.5276927 1.6011262 1.6011262 1.6356264 1.6356264 1.7317546 1.7317546 1.8451772 1.8451772 1.8821765 1.8821765 1.9146157 1.9146157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00385 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446527 -3.2446527 -3.2397147 -3.2397147 -3.2142298 -3.2142298 -1.9876075 -1.9876075 -1.9837186 -1.9837186 -1.9834645 -1.9834645 -1.9814605 -1.9814605 -1.9778697 -1.9778697 -1.9775864 -1.9775864 -1.9771301 -1.9771301 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672158 -0.3672158 -0.1272617 -0.1272617 0.1885223 0.1885223 0.3576255 0.3576255 0.4481063 0.4481063 0.5256367 0.5256367 0.5469774 0.5469774 0.6051071 0.6051071 0.6068451 0.6068451 0.8029913 0.8029913 0.8400483 0.8400483 0.8881001 0.8881001 1.1082735 1.1082735 1.2900414 1.2900414 1.3112499 1.3112499 1.4852263 1.4852263 1.5276626 1.5276626 1.6011235 1.6011235 1.6358035 1.6358035 1.7315939 1.7315939 1.8452603 1.8452603 1.8821579 1.8821579 1.9145902 1.9145902 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00330 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446526 -3.2446526 -3.2397147 -3.2397147 -3.2142299 -3.2142299 -1.9876076 -1.9876076 -1.9837185 -1.9837185 -1.9834646 -1.9834646 -1.9814605 -1.9814605 -1.9778696 -1.9778696 -1.9775863 -1.9775863 -1.9771301 -1.9771301 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672205 -0.3672205 -0.1272654 -0.1272654 0.1885178 0.1885178 0.3576216 0.3576216 0.4481069 0.4481069 0.5256370 0.5256370 0.5469785 0.5469785 0.6051885 0.6051885 0.6067681 0.6067681 0.8029929 0.8029929 0.8400464 0.8400464 0.8881370 0.8881370 1.1083215 1.1083215 1.2900061 1.2900061 1.3112277 1.3112277 1.4852188 1.4852188 1.5276365 1.5276365 1.6011211 1.6011211 1.6359576 1.6359576 1.7314539 1.7314539 1.8453326 1.8453326 1.8821416 1.8821416 1.9145680 1.9145680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00275 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446524 -3.2446524 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876077 -1.9876077 -1.9837185 -1.9837185 -1.9834648 -1.9834648 -1.9814604 -1.9814604 -1.9778696 -1.9778696 -1.9775863 -1.9775863 -1.9771300 -1.9771300 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672245 -0.3672245 -0.1272685 -0.1272685 0.1885139 0.1885139 0.3576183 0.3576183 0.4481074 0.4481074 0.5256372 0.5256372 0.5469795 0.5469795 0.6052643 0.6052643 0.6066961 0.6066961 0.8029943 0.8029943 0.8400449 0.8400449 0.8881683 0.8881683 1.1083621 1.1083621 1.2899761 1.2899761 1.3112089 1.3112089 1.4852125 1.4852125 1.5276144 1.5276144 1.6011191 1.6011191 1.6360884 1.6360884 1.7313351 1.7313351 1.8453941 1.8453941 1.8821277 1.8821277 1.9145491 1.9145491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00220 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446523 -3.2446523 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876078 -1.9876078 -1.9837184 -1.9837184 -1.9834649 -1.9834649 -1.9814604 -1.9814604 -1.9778696 -1.9778696 -1.9775862 -1.9775862 -1.9771300 -1.9771300 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672277 -0.3672277 -0.1272711 -0.1272711 0.1885108 0.1885108 0.3576156 0.3576156 0.4481078 0.4481078 0.5256374 0.5256374 0.5469803 0.5469803 0.6053325 0.6053325 0.6066309 0.6066309 0.8029955 0.8029955 0.8400436 0.8400436 0.8881938 0.8881938 1.1083953 1.1083953 1.2899516 1.2899516 1.3111935 1.3111935 1.4852073 1.4852073 1.5275963 1.5275963 1.6011174 1.6011174 1.6361957 1.6361957 1.7312375 1.7312375 1.8454446 1.8454446 1.8821162 1.8821162 1.9145336 1.9145336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00165 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446522 -3.2446522 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876078 -1.9876078 -1.9837184 -1.9837184 -1.9834650 -1.9834650 -1.9814604 -1.9814604 -1.9778696 -1.9778696 -1.9775862 -1.9775862 -1.9771300 -1.9771300 -1.9766450 -1.9766450 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672303 -0.3672303 -0.1272731 -0.1272731 0.1885084 0.1885084 0.3576135 0.3576135 0.4481081 0.4481081 0.5256376 0.5256376 0.5469809 0.5469809 0.6053909 0.6053909 0.6065749 0.6065749 0.8029963 0.8029963 0.8400426 0.8400426 0.8882137 0.8882137 1.1084211 1.1084211 1.2899324 1.2899324 1.3111816 1.3111816 1.4852033 1.4852033 1.5275823 1.5275823 1.6011161 1.6011161 1.6362794 1.6362794 1.7311614 1.7311614 1.8454839 1.8454839 1.8821072 1.8821072 1.9145215 1.9145215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00110 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446522 -3.2446522 -3.2397148 -3.2397148 -3.2142299 -3.2142299 -1.9876079 -1.9876079 -1.9837184 -1.9837184 -1.9834650 -1.9834650 -1.9814604 -1.9814604 -1.9778695 -1.9778695 -1.9775861 -1.9775861 -1.9771300 -1.9771300 -1.9766451 -1.9766451 -1.9745806 -1.9745806 -1.9731485 -1.9731485 -0.3672321 -0.3672321 -0.1272745 -0.1272745 0.1885067 0.1885067 0.3576120 0.3576120 0.4481083 0.4481083 0.5256377 0.5256377 0.5469813 0.5469813 0.6054364 0.6054364 0.6065311 0.6065311 0.8029970 0.8029970 0.8400419 0.8400419 0.8882280 0.8882280 1.1084396 1.1084396 1.2899187 1.2899187 1.3111731 1.3111731 1.4852004 1.4852004 1.5275722 1.5275722 1.6011152 1.6011152 1.6363393 1.6363393 1.7311069 1.7311069 1.8455121 1.8455121 1.8821007 1.8821007 1.9145128 1.9145128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00055 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446517 -3.2446517 -3.2397147 -3.2397147 -3.2142294 -3.2142294 -1.9876077 -1.9876077 -1.9837127 -1.9837127 -1.9834637 -1.9834637 -1.9814574 -1.9814574 -1.9778687 -1.9778687 -1.9775665 -1.9775665 -1.9771271 -1.9771271 -1.9766442 -1.9766442 -1.9745792 -1.9745792 -1.9731479 -1.9731479 -0.3672331 -0.3672331 -0.1272751 -0.1272751 0.1885057 0.1885057 0.3576111 0.3576111 0.4481084 0.4481084 0.5256388 0.5256388 0.5469825 0.5469825 0.6054679 0.6054679 0.6065080 0.6065080 0.8029982 0.8029982 0.8400421 0.8400421 0.8882372 0.8882372 1.1084508 1.1084508 1.2899109 1.2899109 1.3111682 1.3111682 1.4851986 1.4851986 1.5275661 1.5275661 1.6011149 1.6011149 1.6363753 1.6363753 1.7310757 1.7310757 1.8455292 1.8455292 1.8820989 1.8820989 1.9145080 1.9145080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00000 Y MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446517 -3.2446517 -3.2397147 -3.2397147 -3.2142294 -3.2142294 -1.9876077 -1.9876077 -1.9837127 -1.9837127 -1.9834637 -1.9834637 -1.9814574 -1.9814574 -1.9778687 -1.9778687 -1.9775665 -1.9775665 -1.9771271 -1.9771271 -1.9766442 -1.9766442 -1.9745792 -1.9745792 -1.9731479 -1.9731479 -0.3672335 -0.3672335 -0.1272754 -0.1272754 0.1885054 0.1885054 0.3576108 0.3576108 0.4481085 0.4481085 0.5256388 0.5256388 0.5469826 0.5469826 0.6054778 0.6054778 0.6064984 0.6064984 0.8029983 0.8029983 0.8400420 0.8400420 0.8882401 0.8882401 1.1084545 1.1084545 1.2899081 1.2899081 1.3111665 1.3111665 1.4851981 1.4851981 1.5275641 1.5275641 1.6011147 1.6011147 1.6363873 1.6363873 1.7310648 1.7310648 1.8455349 1.8455349 1.8820976 1.8820976 1.9145063 1.9145063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49887 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446517 -3.2446516 -3.2397148 -3.2397147 -3.2142295 -3.2142294 -1.9876082 -1.9876072 -1.9837136 -1.9837118 -1.9834638 -1.9834636 -1.9814580 -1.9814569 -1.9778693 -1.9778681 -1.9775672 -1.9775658 -1.9771276 -1.9771267 -1.9766449 -1.9766435 -1.9745802 -1.9745781 -1.9731487 -1.9731470 -0.3675086 -0.3669579 -0.1272809 -0.1272704 0.1882804 0.1887315 0.3572765 0.3579436 0.4477119 0.4485055 0.5256095 0.5256676 0.5469815 0.5469837 0.6054504 0.6055047 0.6064923 0.6065047 0.8026505 0.8033466 0.8396129 0.8404732 0.8879508 0.8885294 1.1084066 1.1085023 1.2898953 1.2899192 1.3110869 1.3112487 1.4851179 1.4852784 1.5273842 1.5277402 1.6001874 1.6020457 1.6361335 1.6366420 1.7305514 1.7315772 1.8447696 1.8463013 1.8815621 1.8826215 1.9138038 1.9152185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49775 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397148 -3.2397148 -3.2142305 -3.2142293 -1.9876091 -1.9876067 -1.9837220 -1.9837145 -1.9834664 -1.9834640 -1.9814642 -1.9814564 -1.9778699 -1.9778692 -1.9776032 -1.9775679 -1.9771322 -1.9771281 -1.9766473 -1.9766429 -1.9745813 -1.9745799 -1.9731496 -1.9731475 -0.3677832 -0.3666820 -0.1272872 -0.1272659 0.1880565 0.1889589 0.3569407 0.3582748 0.4473158 0.4489030 0.5255779 0.5256960 0.5469784 0.5469848 0.6054225 0.6055281 0.6064862 0.6064997 0.8023017 0.8036955 0.8391861 0.8409053 0.8876602 0.8888189 1.1083588 1.1085499 1.2898801 1.2899287 1.3110094 1.3113333 1.4850379 1.4853590 1.5272004 1.5279121 1.5992640 1.6029798 1.6358806 1.6368974 1.7300371 1.7320854 1.8440055 1.8470686 1.8810119 1.8831327 1.9131121 1.9159388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49662 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397148 -3.2397147 -3.2142305 -3.2142293 -1.9876096 -1.9876062 -1.9837211 -1.9837154 -1.9834663 -1.9834641 -1.9814647 -1.9814559 -1.9778705 -1.9778686 -1.9776026 -1.9775686 -1.9771317 -1.9771285 -1.9766480 -1.9766422 -1.9745824 -1.9745788 -1.9731505 -1.9731466 -0.3680574 -0.3664055 -0.1272935 -0.1272618 0.1878340 0.1891875 0.3566035 0.3586045 0.4469203 0.4493011 0.5255478 0.5257240 0.5469771 0.5469859 0.6053941 0.6055541 0.6064804 0.6065063 0.8019553 0.8040449 0.8387616 0.8413406 0.8873711 0.8891084 1.1083109 1.1085977 1.2898639 1.2899366 1.3109349 1.3114204 1.4849580 1.4854397 1.5270132 1.5280798 1.5983449 1.6039175 1.6356287 1.6371540 1.7295217 1.7325958 1.8432427 1.8478375 1.8804560 1.8836301 1.9124322 1.9166683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49550 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397149 -3.2397147 -3.2142306 -3.2142292 -1.9876101 -1.9876057 -1.9837203 -1.9837163 -1.9834662 -1.9834642 -1.9814652 -1.9814554 -1.9778711 -1.9778679 -1.9776020 -1.9775693 -1.9771312 -1.9771290 -1.9766487 -1.9766416 -1.9745835 -1.9745778 -1.9731514 -1.9731457 -0.3683311 -0.3661285 -0.1273004 -0.1272582 0.1876127 0.1894173 0.3562647 0.3589328 0.4465253 0.4496995 0.5255172 0.5257515 0.5469758 0.5469868 0.6053653 0.6055795 0.6064746 0.6065130 0.8016096 0.8043947 0.8383396 0.8417780 0.8870821 0.8893980 1.1082630 1.1086455 1.2898459 1.2899429 1.3108631 1.3115097 1.4848783 1.4855207 1.5268225 1.5282428 1.5974301 1.6048583 1.6353776 1.6374114 1.7290054 1.7331052 1.8424810 1.8486075 1.8798912 1.8841124 1.9117652 1.9174055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49437 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446525 -3.2446517 -3.2397149 -3.2397147 -3.2142306 -3.2142292 -1.9876106 -1.9876052 -1.9837194 -1.9837171 -1.9834660 -1.9834643 -1.9814657 -1.9814548 -1.9778717 -1.9778673 -1.9776013 -1.9775700 -1.9771308 -1.9771295 -1.9766494 -1.9766409 -1.9745846 -1.9745767 -1.9731522 -1.9731448 -0.3686043 -0.3658511 -0.1273076 -0.1272550 0.1873926 0.1896483 0.3559245 0.3592594 0.4461309 0.4500985 0.5254863 0.5257786 0.5469745 0.5469878 0.6053359 0.6056045 0.6064691 0.6065199 0.8012647 0.8047448 0.8379200 0.8422172 0.8867932 0.8896876 1.1082151 1.1086933 1.2898260 1.2899477 1.3107940 1.3116014 1.4847986 1.4856020 1.5266286 1.5284012 1.5965201 1.6058019 1.6351274 1.6376698 1.7284882 1.7336137 1.8417206 1.8493787 1.8793181 1.8845779 1.9111124 1.9181498 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49324 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252572 -3.2446525 -3.2446517 -3.2397149 -3.2397147 -3.2142307 -3.2142291 -1.9876111 -1.9876047 -1.9837186 -1.9837180 -1.9834659 -1.9834645 -1.9814662 -1.9814543 -1.9778723 -1.9778667 -1.9776007 -1.9775707 -1.9771303 -1.9771299 -1.9766501 -1.9766403 -1.9745856 -1.9745756 -1.9731531 -1.9731439 -0.3688770 -0.3655732 -0.1273154 -0.1272522 0.1871737 0.1898806 0.3555828 0.3595846 0.4457369 0.4504979 0.5254550 0.5258052 0.5469731 0.5469887 0.6053059 0.6056291 0.6064636 0.6065270 0.8009206 0.8050953 0.8375031 0.8426584 0.8865043 0.8899774 1.1081672 1.1087411 1.2898044 1.2899511 1.3107277 1.3116953 1.4847191 1.4856835 1.5264316 1.5285545 1.5956151 1.6067482 1.6348781 1.6379290 1.7279700 1.7341211 1.8409614 1.8501511 1.8787374 1.8850251 1.9104754 1.9189008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49212 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252572 -3.2446525 -3.2446517 -3.2397150 -3.2397146 -3.2142307 -3.2142291 -1.9876116 -1.9876042 -1.9837189 -1.9837177 -1.9834658 -1.9834646 -1.9814667 -1.9814538 -1.9778729 -1.9778661 -1.9776001 -1.9775714 -1.9771304 -1.9771298 -1.9766507 -1.9766396 -1.9745867 -1.9745745 -1.9731539 -1.9731430 -0.3691493 -0.3652948 -0.1273236 -0.1272499 0.1869560 0.1901140 0.3552397 0.3599082 0.4453435 0.4508978 0.5254232 0.5258314 0.5469717 0.5469896 0.6052755 0.6056532 0.6064584 0.6065341 0.8005773 0.8054460 0.8370888 0.8431013 0.8862156 0.8902671 1.1081193 1.1087888 1.2897808 1.2899529 1.3106643 1.3117914 1.4846396 1.4857652 1.5262316 1.5287027 1.5947154 1.6076969 1.6346298 1.6381892 1.7274509 1.7346275 1.8402034 1.8509246 1.8781495 1.8854520 1.9098559 1.9196578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49099 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252572 -3.2446525 -3.2446517 -3.2397150 -3.2397146 -3.2142308 -3.2142290 -1.9876120 -1.9876038 -1.9837198 -1.9837169 -1.9834657 -1.9834647 -1.9814672 -1.9814533 -1.9778735 -1.9778655 -1.9775995 -1.9775721 -1.9771308 -1.9771293 -1.9766514 -1.9766390 -1.9745878 -1.9745734 -1.9731548 -1.9731421 -0.3694211 -0.3650160 -0.1273323 -0.1272480 0.1867396 0.1903486 0.3548951 0.3602303 0.4449507 0.4512982 0.5253910 0.5258572 0.5469702 0.5469904 0.6052445 0.6056768 0.6064532 0.6065415 0.8002349 0.8057967 0.8366774 0.8435459 0.8859270 0.8905570 1.1080713 1.1088365 1.2897553 1.2899534 1.3106037 1.3118895 1.4845602 1.4858473 1.5260289 1.5288453 1.5938212 1.6086480 1.6343823 1.6384503 1.7269308 1.7351329 1.8394467 1.8516993 1.8775551 1.8858565 1.9092558 1.9204207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48986 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252572 -3.2446525 -3.2446517 -3.2397150 -3.2397146 -3.2142308 -3.2142290 -1.9876125 -1.9876033 -1.9837206 -1.9837160 -1.9834656 -1.9834648 -1.9814677 -1.9814528 -1.9778741 -1.9778649 -1.9775989 -1.9775728 -1.9771313 -1.9771288 -1.9766521 -1.9766384 -1.9745889 -1.9745723 -1.9731557 -1.9731412 -0.3696924 -0.3647367 -0.1273415 -0.1272466 0.1865243 0.1905845 0.3545491 0.3605509 0.4445584 0.4516989 0.5253585 0.5258825 0.5469687 0.5469912 0.6052129 0.6057001 0.6064483 0.6065490 0.7998934 0.8061476 0.8362689 0.8439923 0.8856385 0.8908469 1.1080234 1.1088842 1.2897279 1.2899525 1.3105460 1.3119898 1.4844807 1.4859297 1.5258235 1.5289821 1.5929330 1.6096011 1.6341357 1.6387124 1.7264098 1.7356373 1.8386912 1.8524751 1.8769546 1.8862363 1.9086773 1.9211890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48874 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252571 -3.2446525 -3.2446518 -3.2397148 -3.2397142 -3.2142302 -3.2142289 -1.9876112 -1.9876028 -1.9837215 -1.9837152 -1.9834604 -1.9834574 -1.9814683 -1.9814523 -1.9778747 -1.9778642 -1.9775983 -1.9775735 -1.9771317 -1.9771244 -1.9766305 -1.9766253 -1.9745891 -1.9745474 -1.9731515 -1.9731342 -0.3699632 -0.3644569 -0.1273510 -0.1272456 0.1863105 0.1908215 0.3542040 0.3608701 0.4441667 0.4521021 0.5253264 0.5259082 0.5469672 0.5469919 0.6051810 0.6057258 0.6064434 0.6065566 0.7995528 0.8064998 0.8358638 0.8444420 0.8853501 0.8911369 1.1079755 1.1089319 1.2897002 1.2899504 1.3104914 1.3120925 1.4844014 1.4860125 1.5256155 1.5291134 1.5920516 1.6105591 1.6338900 1.6389753 1.7258880 1.7361406 1.8379369 1.8532521 1.8763525 1.8865896 1.9081250 1.9219704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48761 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252571 -3.2446525 -3.2446518 -3.2397148 -3.2397141 -3.2142302 -3.2142289 -1.9876117 -1.9876023 -1.9837224 -1.9837143 -1.9834605 -1.9834573 -1.9814688 -1.9814517 -1.9778752 -1.9778636 -1.9775977 -1.9775742 -1.9771322 -1.9771239 -1.9766313 -1.9766247 -1.9745902 -1.9745463 -1.9731523 -1.9731333 -0.3702335 -0.3641767 -0.1273611 -0.1272450 0.1860977 0.1910598 0.3538550 0.3611875 0.4437755 0.4525037 0.5252930 0.5259326 0.5469656 0.5469926 0.6051483 0.6057482 0.6064387 0.6065644 0.7992131 0.8068503 0.8354616 0.8448916 0.8850619 0.8914269 1.1079276 1.1089796 1.2896688 1.2899469 1.3104397 1.3121967 1.4843220 1.4860955 1.5254051 1.5292378 1.5911762 1.6115160 1.6336452 1.6392392 1.7253652 1.7366429 1.8371839 1.8540303 1.8757412 1.8869118 1.9075971 1.9227486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48649 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252571 -3.2446524 -3.2446518 -3.2397149 -3.2397141 -3.2142303 -3.2142288 -1.9876122 -1.9876018 -1.9837233 -1.9837134 -1.9834607 -1.9834572 -1.9814693 -1.9814512 -1.9778758 -1.9778630 -1.9775970 -1.9775749 -1.9771326 -1.9771235 -1.9766320 -1.9766241 -1.9745913 -1.9745452 -1.9731532 -1.9731324 -0.3705034 -0.3638961 -0.1273717 -0.1272449 0.1858861 0.1912993 0.3535047 0.3615034 0.4433849 0.4529057 0.5252593 0.5259565 0.5469640 0.5469933 0.6051151 0.6057702 0.6064342 0.6065723 0.7988744 0.8072005 0.8350627 0.8453427 0.8847737 0.8917170 1.1078796 1.1090272 1.2896353 1.2899421 1.3103911 1.3123028 1.4842424 1.4861788 1.5251924 1.5293557 1.5903078 1.6124746 1.6334012 1.6395040 1.7248415 1.7371442 1.8364321 1.8548096 1.8751249 1.8872008 1.9070986 1.9235314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48536 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252570 -3.2446524 -3.2446518 -3.2397149 -3.2397141 -3.2142303 -3.2142288 -1.9876126 -1.9876013 -1.9837241 -1.9837126 -1.9834608 -1.9834572 -1.9814698 -1.9814507 -1.9778764 -1.9778624 -1.9775964 -1.9775756 -1.9771331 -1.9771230 -1.9766328 -1.9766235 -1.9745924 -1.9745441 -1.9731541 -1.9731315 -0.3707728 -0.3636150 -0.1273828 -0.1272452 0.1856757 0.1915400 0.3531529 0.3618177 0.4429948 0.4533081 0.5252251 0.5259800 0.5469623 0.5469939 0.6050813 0.6057918 0.6064298 0.6065804 0.7985367 0.8075503 0.8346674 0.8457953 0.8844857 0.8920071 1.1078317 1.1090748 1.2895999 1.2899361 1.3103456 1.3124106 1.4841627 1.4862625 1.5249775 1.5294665 1.5894468 1.6134346 1.6331582 1.6397698 1.7243169 1.7376444 1.8356817 1.8555900 1.8745041 1.8874533 1.9066325 1.9243185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48423 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252575 -5.7252570 -3.2446524 -3.2446518 -3.2397149 -3.2397140 -3.2142304 -3.2142287 -1.9876131 -1.9876008 -1.9837250 -1.9837117 -1.9834609 -1.9834571 -1.9814703 -1.9814502 -1.9778770 -1.9778617 -1.9775958 -1.9775763 -1.9771335 -1.9771225 -1.9766336 -1.9766229 -1.9745934 -1.9745431 -1.9731550 -1.9731306 -0.3710417 -0.3633334 -0.1273944 -0.1272459 0.1854666 0.1917819 0.3527997 0.3621305 0.4426053 0.4537109 0.5251905 0.5260030 0.5469606 0.5469944 0.6050469 0.6058130 0.6064256 0.6065887 0.7982000 0.8078995 0.8342757 0.8462494 0.8841977 0.8922972 1.1077838 1.1091224 1.2895623 1.2899289 1.3103032 1.3125203 1.4840829 1.4863465 1.5247604 1.5295700 1.5885935 1.6143960 1.6329160 1.6400365 1.7237914 1.7381435 1.8349324 1.8563715 1.8738790 1.8876660 1.9062020 1.9251099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48311 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397140 -3.2142305 -3.2142287 -1.9876136 -1.9876003 -1.9837259 -1.9837109 -1.9834611 -1.9834570 -1.9814708 -1.9814497 -1.9778776 -1.9778611 -1.9775952 -1.9775770 -1.9771339 -1.9771221 -1.9766344 -1.9766223 -1.9745945 -1.9745420 -1.9731558 -1.9731297 -0.3713101 -0.3630514 -0.1274065 -0.1272470 0.1852586 0.1920249 0.3524451 0.3624417 0.4422164 0.4541141 0.5251556 0.5260255 0.5469588 0.5469950 0.6050120 0.6058338 0.6064215 0.6065971 0.7978643 0.8082480 0.8338879 0.8467049 0.8839100 0.8925874 1.1077358 1.1091700 1.2895226 1.2899205 1.3102640 1.3126317 1.4840030 1.4864309 1.5245414 1.5296658 1.5877483 1.6153585 1.6326747 1.6403041 1.7232650 1.7386416 1.8341845 1.8571542 1.8732499 1.8878357 1.9058100 1.9259051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48198 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397140 -3.2142305 -3.2142286 -1.9876140 -1.9875998 -1.9837267 -1.9837100 -1.9834612 -1.9834569 -1.9814713 -1.9814492 -1.9778782 -1.9778605 -1.9775946 -1.9775777 -1.9771344 -1.9771216 -1.9766352 -1.9766217 -1.9745956 -1.9745409 -1.9731567 -1.9731288 -0.3715780 -0.3627690 -0.1274190 -0.1272485 0.1850519 0.1922692 0.3520892 0.3627513 0.4418281 0.4545177 0.5251203 0.5260476 0.5469570 0.5469955 0.6049764 0.6058542 0.6064175 0.6066056 0.7975297 0.8085955 0.8335042 0.8471618 0.8836223 0.8928776 1.1076879 1.1092175 1.2894809 1.2899111 1.3102280 1.3127448 1.4839229 1.4865156 1.5243205 1.5297536 1.5869117 1.6163222 1.6324343 1.6405727 1.7227378 1.7391387 1.8334378 1.8579380 1.8726172 1.8879591 1.9054596 1.9267042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 851.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48086 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397140 -3.2142306 -3.2142286 -1.9876145 -1.9875993 -1.9837276 -1.9837091 -1.9834613 -1.9834568 -1.9814718 -1.9814486 -1.9778787 -1.9778599 -1.9775939 -1.9775784 -1.9771348 -1.9771211 -1.9766359 -1.9766212 -1.9745967 -1.9745399 -1.9731576 -1.9731279 -0.3718454 -0.3624861 -0.1274321 -0.1272505 0.1848464 0.1925147 0.3517318 0.3630594 0.4414404 0.4549216 0.5250846 0.5260692 0.5469552 0.5469959 0.6049402 0.6058742 0.6064137 0.6066143 0.7971961 0.8089418 0.8331248 0.8476201 0.8833348 0.8931679 1.1076400 1.1092650 1.2894369 1.2899005 1.3101953 1.3128594 1.4838425 1.4866008 1.5240977 1.5298330 1.5860842 1.6172868 1.6321948 1.6408421 1.7222096 1.7396346 1.8326924 1.8587229 1.8719810 1.8880335 1.9051532 1.9275070 1.9998797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 851.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47973 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252570 -3.2446524 -3.2446518 -3.2397150 -3.2397139 -3.2142306 -3.2142285 -1.9876150 -1.9875988 -1.9837285 -1.9837083 -1.9834615 -1.9834567 -1.9814723 -1.9814481 -1.9778793 -1.9778592 -1.9775933 -1.9775791 -1.9771352 -1.9771206 -1.9766367 -1.9766206 -1.9745978 -1.9745388 -1.9731584 -1.9731270 -0.3721124 -0.3622027 -0.1274456 -0.1272529 0.1846422 0.1927614 0.3513731 0.3633659 0.4410532 0.4553258 0.5250485 0.5260903 0.5469533 0.5469963 0.6049034 0.6058939 0.6064101 0.6066232 0.7968636 0.8092868 0.8327499 0.8480796 0.8830474 0.8934582 1.1075920 1.1093125 1.2893909 1.2898889 1.3101658 1.3129756 1.4837618 1.4866863 1.5238733 1.5299035 1.5852661 1.6182522 1.6319561 1.6411126 1.7216807 1.7401295 1.8319483 1.8595089 1.8713415 1.8880565 1.9048929 1.9283132 1.9991550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47860 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252569 -3.2446524 -3.2446518 -3.2397151 -3.2397139 -3.2142307 -3.2142285 -1.9876155 -1.9875983 -1.9837294 -1.9837074 -1.9834616 -1.9834566 -1.9814728 -1.9814476 -1.9778799 -1.9778586 -1.9775927 -1.9775798 -1.9771357 -1.9771202 -1.9766375 -1.9766200 -1.9745989 -1.9745377 -1.9731593 -1.9731260 -0.3723788 -0.3619189 -0.1274597 -0.1272557 0.1844391 0.1930093 0.3510130 0.3636708 0.4406667 0.4557304 0.5250120 0.5261109 0.5469514 0.5469967 0.6048660 0.6059132 0.6064065 0.6066322 0.7965322 0.8096301 0.8323799 0.8485404 0.8827602 0.8937485 1.1075441 1.1093600 1.2893426 1.2898763 1.3101396 1.3130933 1.4836809 1.4867722 1.5236471 1.5299648 1.5844580 1.6192183 1.6317183 1.6413840 1.7211508 1.7406234 1.8312055 1.8602960 1.8706991 1.8880267 1.9046799 1.9291228 1.9984309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 851.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47748 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252569 -3.2446524 -3.2446519 -3.2397151 -3.2397139 -3.2142307 -3.2142284 -1.9876159 -1.9875978 -1.9837302 -1.9837066 -1.9834617 -1.9834565 -1.9814733 -1.9814471 -1.9778805 -1.9778580 -1.9775921 -1.9775805 -1.9771361 -1.9771197 -1.9766383 -1.9766194 -1.9746000 -1.9745367 -1.9731601 -1.9731251 -0.3726448 -0.3616347 -0.1274743 -0.1272589 0.1842373 0.1932584 0.3506516 0.3639741 0.4402807 0.4561353 0.5249752 0.5261311 0.5469494 0.5469970 0.6048280 0.6059321 0.6064032 0.6066414 0.7962019 0.8099716 0.8320151 0.8490024 0.8824731 0.8940388 1.1074962 1.1094074 1.2892922 1.2898627 1.3101168 1.3132125 1.4835996 1.4868585 1.5234194 1.5300164 1.5836603 1.6201850 1.6314814 1.6416563 1.7206202 1.7411161 1.8304640 1.8610841 1.8700539 1.8879432 1.9045148 1.9299357 1.9977075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47635 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446524 -3.2446519 -3.2397151 -3.2397138 -3.2142308 -3.2142284 -1.9876164 -1.9875973 -1.9837311 -1.9837057 -1.9834618 -1.9834564 -1.9814739 -1.9814466 -1.9778811 -1.9778574 -1.9775915 -1.9775812 -1.9771365 -1.9771192 -1.9766391 -1.9766188 -1.9746011 -1.9745356 -1.9731610 -1.9731242 -0.3729102 -0.3613500 -0.1274893 -0.1272625 0.1840366 0.1935087 0.3502888 0.3642758 0.4398953 0.4565405 0.5249380 0.5261507 0.5469474 0.5469973 0.6047894 0.6059507 0.6063999 0.6066507 0.7958727 0.8103107 0.8316558 0.8494657 0.8821861 0.8943292 1.1074483 1.1094548 1.2892396 1.2898481 1.3100974 1.3133330 1.4835179 1.4869453 1.5231903 1.5300579 1.5828736 1.6211521 1.6312453 1.6419295 1.7200887 1.7416078 1.8297238 1.8618734 1.8694062 1.8878063 1.9043971 1.9307518 1.9969849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47523 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446524 -3.2446519 -3.2397152 -3.2397138 -3.2142308 -3.2142283 -1.9876168 -1.9875968 -1.9837319 -1.9837048 -1.9834620 -1.9834563 -1.9814744 -1.9814461 -1.9778816 -1.9778567 -1.9775908 -1.9775819 -1.9771369 -1.9771187 -1.9766399 -1.9766182 -1.9746022 -1.9745345 -1.9731619 -1.9731233 -0.3731752 -0.3610649 -0.1275049 -0.1272665 0.1838372 0.1937602 0.3499247 0.3645760 0.4395105 0.4569461 0.5249004 0.5261699 0.5469453 0.5469975 0.6047501 0.6059689 0.6063968 0.6066602 0.7955446 0.8106473 0.8313023 0.8499300 0.8818993 0.8946195 1.1074004 1.1095021 1.2891848 1.2898327 1.3100813 1.3134548 1.4834358 1.4870324 1.5229597 1.5300888 1.5820984 1.6221196 1.6310101 1.6422037 1.7195564 1.7420983 1.8289849 1.8626638 1.8687560 1.8876173 1.9043251 1.9315709 1.9962630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47410 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446523 -3.2446519 -3.2397152 -3.2397138 -3.2142309 -3.2142283 -1.9876173 -1.9875963 -1.9837328 -1.9837040 -1.9834621 -1.9834562 -1.9814749 -1.9814456 -1.9778822 -1.9778561 -1.9775902 -1.9775826 -1.9771373 -1.9771182 -1.9766407 -1.9766177 -1.9746033 -1.9745335 -1.9731627 -1.9731224 -0.3734397 -0.3607793 -0.1275209 -0.1272709 0.1836391 0.1940129 0.3495592 0.3648746 0.4391263 0.4573519 0.5248624 0.5261886 0.5469432 0.5469977 0.6047101 0.6059868 0.6063939 0.6066698 0.7952177 0.8109809 0.8309552 0.8503955 0.8816126 0.8949099 1.1073525 1.1095495 1.2891278 1.2898163 1.3100686 1.3135780 1.4833532 1.4871199 1.5227277 1.5301087 1.5813352 1.6230873 1.6307757 1.6424789 1.7190232 1.7425878 1.8282473 1.8634553 1.8681035 1.8873781 1.9042967 1.9323929 1.9955418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 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 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3140.328 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47297 0.00000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252569 -3.2446523 -3.2446519 -3.2397152 -3.2397137 -3.2142309 -3.2142282 -1.9876178 -1.9875958 -1.9837337 -1.9837031 -1.9834622 -1.9834561 -1.9814754 -1.9814450 -1.9778828 -1.9778555 -1.9775896 -1.9775833 -1.9771378 -1.9771177 -1.9766415 -1.9766171 -1.9746043 -1.9745324 -1.9731635 -1.9731214 -0.3737037 -0.3604933 -0.1275375 -0.1272757 0.1834421 0.1942668 0.3491925 0.3651716 0.4387428 0.4577579 0.5248241 0.5262067 0.5469410 0.5469979 0.6046695 0.6060044 0.6063911 0.6066796 0.7948919 0.8113111 0.8306148 0.8508621 0.8813261 0.8952003 1.1073046 1.1095968 1.2890686 1.2897991 1.3100594 1.3137024 1.4832701 1.4872079 1.5224945 1.5301170 1.5805846 1.6240551 1.6305422 1.6427550 1.7184893 1.7430762 1.8275110 1.8642478 1.8674491 1.8870915 1.9043087 1.9332179 1.9948213 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)) : 0.040 7791.644 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 0.47185 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252569 -3.2446524 -3.2446523 -3.2397154 -3.2397139 -3.2142310 -3.2142300 -1.9876239 -1.9876016 -1.9837374 -1.9837068 -1.9834644 -1.9834631 -1.9814770 -1.9814488 -1.9778851 -1.9778619 -1.9776110 -1.9775956 -1.9771545 -1.9771424 -1.9766510 -1.9766178 -1.9746191 -1.9745552 -1.9731691 -1.9731257 -0.3739672 -0.3602069 -0.1275546 -0.1272810 0.1832463 0.1945219 0.3488244 0.3654647 0.4383580 0.4581641 0.5247847 0.5262235 0.5469379 0.5469965 0.6046217 0.6060211 0.6063829 0.6066895 0.7945641 0.8116320 0.8302773 0.8513298 0.8810398 0.8954894 1.1072568 1.1096438 1.2890072 1.2897799 1.3100532 1.3138274 1.4831863 1.4872963 1.5222584 1.5301106 1.5798442 1.6250216 1.6303082 1.6430319 1.7179545 1.7435634 1.8267760 1.8650402 1.8667873 1.8867585 1.9043570 1.9340382 1.9941015 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)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47072 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252569 -3.2446524 -3.2446523 -3.2397155 -3.2397139 -3.2142311 -3.2142299 -1.9876244 -1.9876011 -1.9837383 -1.9837059 -1.9834644 -1.9834632 -1.9814775 -1.9814483 -1.9778857 -1.9778613 -1.9776104 -1.9775963 -1.9771550 -1.9771419 -1.9766518 -1.9766172 -1.9746202 -1.9745542 -1.9731699 -1.9731248 -0.3742302 -0.3599200 -0.1275722 -0.1272866 0.1830518 0.1947781 0.3484551 0.3657585 0.4379756 0.4585707 0.5247457 0.5262407 0.5469357 0.5469966 0.6045798 0.6060380 0.6063804 0.6066995 0.7942407 0.8119536 0.8299522 0.8517984 0.8807536 0.8957797 1.1072089 1.1096910 1.2889436 1.2897611 1.3100508 1.3139540 1.4831020 1.4873852 1.5220228 1.5300944 1.5791205 1.6259894 1.6300764 1.6433099 1.7174190 1.7440495 1.8260424 1.8658348 1.8661291 1.8863872 1.9044389 1.9348687 1.9933825 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)) : 0.120 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 0.46959 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252569 -3.2446524 -3.2446523 -3.2397155 -3.2397139 -3.2142311 -3.2142299 -1.9876249 -1.9876007 -1.9837392 -1.9837051 -1.9834643 -1.9834633 -1.9814780 -1.9814478 -1.9778862 -1.9778607 -1.9776098 -1.9775970 -1.9771555 -1.9771414 -1.9766527 -1.9766167 -1.9746213 -1.9745533 -1.9731708 -1.9731238 -0.3744927 -0.3596327 -0.1275903 -0.1272925 0.1828585 0.1950356 0.3480844 0.3660507 0.4375938 0.4589775 0.5247063 0.5262573 0.5469334 0.5469966 0.6045372 0.6060546 0.6063780 0.6067098 0.7939184 0.8122699 0.8296357 0.8522681 0.8804676 0.8960701 1.1071611 1.1097382 1.2888777 1.2897414 1.3100519 1.3140818 1.4830170 1.4874744 1.5217861 1.5300651 1.5784111 1.6269570 1.6298455 1.6435889 1.7168827 1.7445346 1.8253101 1.8654693 1.8666305 1.8859792 1.9045497 1.9357019 1.9926643 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)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 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 0.46847 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252568 -3.2446524 -3.2446523 -3.2397155 -3.2397139 -3.2142312 -3.2142298 -1.9876254 -1.9876002 -1.9837400 -1.9837042 -1.9834642 -1.9834634 -1.9814786 -1.9814473 -1.9778868 -1.9778602 -1.9776092 -1.9775978 -1.9771559 -1.9771409 -1.9766535 -1.9766161 -1.9746224 -1.9745524 -1.9731716 -1.9731229 -0.3747546 -0.3593450 -0.1276090 -0.1272989 0.1826664 0.1952943 0.3477125 0.3663413 0.4372127 0.4593846 0.5246665 0.5262735 0.5469311 0.5469966 0.6044939 0.6060709 0.6063757 0.6067202 0.7935973 0.8125804 0.8293286 0.8527387 0.8801817 0.8963605 1.1071133 1.1097853 1.2888097 1.2897210 1.3100565 1.3142105 1.4829312 1.4875642 1.5215484 1.5300223 1.5777165 1.6279244 1.6296154 1.6438688 1.7163456 1.7450185 1.8245792 1.8648080 1.8674273 1.8855380 1.9046853 1.9365376 1.9919468 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)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46734 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397138 -3.2142312 -3.2142298 -1.9876259 -1.9875997 -1.9837409 -1.9837033 -1.9834641 -1.9834636 -1.9814791 -1.9814468 -1.9778874 -1.9778596 -1.9776086 -1.9775985 -1.9771564 -1.9771403 -1.9766544 -1.9766155 -1.9746235 -1.9745514 -1.9731725 -1.9731220 -0.3750161 -0.3590568 -0.1276281 -0.1273057 0.1824755 0.1955541 0.3473394 0.3666303 0.4368321 0.4597918 0.5246265 0.5262892 0.5469287 0.5469966 0.6044499 0.6060869 0.6063736 0.6067307 0.7932774 0.8128842 0.8290316 0.8532103 0.8798960 0.8966509 1.1070654 1.1098324 1.2887395 1.2896999 1.3100646 1.3143403 1.4828446 1.4876543 1.5213097 1.5299656 1.5770374 1.6288914 1.6293861 1.6441497 1.7158078 1.7455013 1.8238496 1.8641454 1.8682251 1.8850674 1.9048419 1.9373759 1.9912301 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)) : 0.120 3462.953 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 0.46622 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397138 -3.2142313 -3.2142297 -1.9876264 -1.9875992 -1.9837418 -1.9837025 -1.9834640 -1.9834637 -1.9814796 -1.9814463 -1.9778879 -1.9778590 -1.9776081 -1.9775992 -1.9771569 -1.9771398 -1.9766552 -1.9766150 -1.9746246 -1.9745505 -1.9731733 -1.9731211 -0.3752771 -0.3587682 -0.1276478 -0.1273128 0.1822859 0.1958152 0.3469650 0.3669177 0.4364522 0.4601993 0.5245860 0.5263043 0.5469263 0.5469965 0.6044052 0.6061026 0.6063717 0.6067414 0.7929588 0.8131803 0.8287457 0.8536828 0.8796105 0.8969413 1.1070176 1.1098795 1.2886671 1.2896781 1.3100762 1.3144709 1.4827572 1.4877449 1.5210701 1.5298943 1.5763743 1.6291577 1.6298579 1.6444315 1.7152692 1.7459829 1.8231214 1.8634816 1.8690240 1.8845705 1.9050158 1.9382166 1.9905142 1.9999796 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46509 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397138 -3.2142313 -3.2142297 -1.9876268 -1.9875987 -1.9837426 -1.9837016 -1.9834639 -1.9834638 -1.9814801 -1.9814458 -1.9778885 -1.9778584 -1.9776075 -1.9775999 -1.9771573 -1.9771393 -1.9766561 -1.9766144 -1.9746257 -1.9745495 -1.9731741 -1.9731201 -0.3755375 -0.3584792 -0.1276680 -0.1273203 0.1820974 0.1960774 0.3465894 0.3672036 0.4360728 0.4606069 0.5245452 0.5263189 0.5469239 0.5469964 0.6043598 0.6061180 0.6063699 0.6067523 0.7926413 0.8134679 0.8284719 0.8541561 0.8793252 0.8972316 1.1069699 1.1099265 1.2885925 1.2896556 1.3100912 1.3146024 1.4826688 1.4878360 1.5208297 1.5298080 1.5757279 1.6289301 1.6308238 1.6447143 1.7147299 1.7464635 1.8223945 1.8628166 1.8698239 1.8840506 1.9052035 1.9390598 1.9897990 1.9994109 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)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46396 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252568 -3.2446524 -3.2446523 -3.2397156 -3.2397137 -3.2142314 -3.2142296 -1.9876273 -1.9875982 -1.9837435 -1.9837008 -1.9834639 -1.9834637 -1.9814806 -1.9814453 -1.9778891 -1.9778578 -1.9776069 -1.9776007 -1.9771578 -1.9771388 -1.9766569 -1.9766139 -1.9746268 -1.9745486 -1.9731750 -1.9731192 -0.3757975 -0.3581897 -0.1276888 -0.1273282 0.1819102 0.1963408 0.3462125 0.3674878 0.4356941 0.4610147 0.5245041 0.5263330 0.5469214 0.5469962 0.6043137 0.6061332 0.6063682 0.6067633 0.7923250 0.8137457 0.8282114 0.8546303 0.8790400 0.8975220 1.1069221 1.1099735 1.2885158 1.2896324 1.3101098 1.3147348 1.4825794 1.4879275 1.5205884 1.5297063 1.5750986 1.6287034 1.6317891 1.6449980 1.7141898 1.7469428 1.8216691 1.8621507 1.8706248 1.8835102 1.9054021 1.9399053 1.9890846 1.9988538 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)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 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 0.46284 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252567 -3.2446524 -3.2446523 -3.2397157 -3.2397137 -3.2142314 -3.2142296 -1.9876278 -1.9875977 -1.9837444 -1.9836999 -1.9834640 -1.9834636 -1.9814811 -1.9814448 -1.9778896 -1.9778572 -1.9776063 -1.9776014 -1.9771582 -1.9771383 -1.9766578 -1.9766133 -1.9746278 -1.9745477 -1.9731758 -1.9731182 -0.3760570 -0.3578998 -0.1277101 -0.1273365 0.1817242 0.1966054 0.3458344 0.3677705 0.4353160 0.4614226 0.5244626 0.5263466 0.5469188 0.5469960 0.6042669 0.6061480 0.6063666 0.6067744 0.7920100 0.8140126 0.8279655 0.8551053 0.8787550 0.8978123 1.1068744 1.1100205 1.2884369 1.2896086 1.3101318 1.3148680 1.4824889 1.4880195 1.5203464 1.5295887 1.5744870 1.6284774 1.6327537 1.6452828 1.7136490 1.7474211 1.8209449 1.8614839 1.8714268 1.8829521 1.9056085 1.9407532 1.9883709 1.9983086 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)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 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 0.46171 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252567 -3.2446524 -3.2446522 -3.2397157 -3.2397137 -3.2142315 -3.2142296 -1.9876283 -1.9875972 -1.9837452 -1.9836991 -1.9834641 -1.9834635 -1.9814816 -1.9814443 -1.9778902 -1.9778566 -1.9776057 -1.9776021 -1.9771587 -1.9771378 -1.9766587 -1.9766128 -1.9746289 -1.9745467 -1.9731766 -1.9731173 -0.3763159 -0.3576095 -0.1277318 -0.1273451 0.1815394 0.1968712 0.3454551 0.3680516 0.4349385 0.4618306 0.5244208 0.5263596 0.5469162 0.5469958 0.6042193 0.6061626 0.6063652 0.6067857 0.7916962 0.8142670 0.8277355 0.8555811 0.8784702 0.8981026 1.1068267 1.1100673 1.2883559 1.2895842 1.3101574 1.3150018 1.4823973 1.4881119 1.5201036 1.5294547 1.5738937 1.6282524 1.6337174 1.6455684 1.7131075 1.7478982 1.8202222 1.8608163 1.8722298 1.8823783 1.9058203 1.9416034 1.9876581 1.9977757 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)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46059 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397157 -3.2397137 -3.2142315 -3.2142295 -1.9876288 -1.9875967 -1.9837461 -1.9836982 -1.9834643 -1.9834634 -1.9814822 -1.9814438 -1.9778907 -1.9778561 -1.9776051 -1.9776028 -1.9771591 -1.9771372 -1.9766595 -1.9766123 -1.9746300 -1.9745458 -1.9731775 -1.9731164 -0.3765743 -0.3573188 -0.1277542 -0.1273541 0.1813558 0.1971382 0.3450747 0.3683310 0.4345616 0.4622388 0.5243787 0.5263721 0.5469136 0.5469955 0.6041710 0.6061769 0.6063639 0.6067972 0.7913836 0.8145077 0.8275230 0.8560577 0.8781856 0.8983928 1.1067790 1.1101142 1.2882728 1.2895592 1.3101864 1.3151364 1.4823044 1.4882048 1.5198602 1.5293040 1.5733192 1.6280281 1.6346802 1.6458551 1.7125653 1.7483741 1.8195008 1.8601481 1.8730338 1.8817908 1.9060351 1.9424558 1.9869460 1.9972553 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)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 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 0.45946 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397158 -3.2397136 -3.2142316 -3.2142295 -1.9876293 -1.9875962 -1.9837470 -1.9836973 -1.9834644 -1.9834633 -1.9814827 -1.9814433 -1.9778913 -1.9778555 -1.9776045 -1.9776035 -1.9771595 -1.9771367 -1.9766604 -1.9766117 -1.9746311 -1.9745448 -1.9731783 -1.9731154 -0.3768323 -0.3570277 -0.1277771 -0.1273635 0.1811735 0.1974064 0.3446930 0.3686089 0.4341853 0.4626471 0.5243363 0.5263841 0.5469110 0.5469951 0.6041220 0.6061910 0.6063628 0.6068088 0.7910723 0.8147329 0.8273295 0.8565350 0.8779012 0.8986831 1.1067313 1.1101610 1.2881877 1.2895336 1.3102189 1.3152716 1.4822102 1.4882981 1.5196161 1.5291363 1.5727639 1.6278047 1.6356420 1.6461427 1.7120225 1.7488489 1.8187809 1.8594793 1.8738388 1.8811913 1.9062508 1.9433104 1.9862347 1.9967478 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45833 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397158 -3.2397136 -3.2142316 -3.2142294 -1.9876297 -1.9875957 -1.9837478 -1.9836965 -1.9834645 -1.9834632 -1.9814832 -1.9814428 -1.9778919 -1.9778549 -1.9776043 -1.9776040 -1.9771600 -1.9771362 -1.9766613 -1.9766112 -1.9746322 -1.9745439 -1.9731791 -1.9731145 -0.3770897 -0.3567361 -0.1278005 -0.1273732 0.1809923 0.1976757 0.3443102 0.3688852 0.4338096 0.4630555 0.5242935 0.5263955 0.5469082 0.5469948 0.6040722 0.6062048 0.6063618 0.6068206 0.7907622 0.8149410 0.8271568 0.8570130 0.8776170 0.8989733 1.1066837 1.1102078 1.2881004 1.2895075 1.3102548 1.3154075 1.4821145 1.4883919 1.5193715 1.5289511 1.5722282 1.6275820 1.6366028 1.6464312 1.7114789 1.7493226 1.8180623 1.8588101 1.8746448 1.8805814 1.9064656 1.9441672 1.9855243 1.9962535 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)) : 0.120 3462.953 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 0.45721 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252567 -3.2446525 -3.2446522 -3.2397158 -3.2397136 -3.2142317 -3.2142294 -1.9876302 -1.9875953 -1.9837487 -1.9836956 -1.9834646 -1.9834631 -1.9814837 -1.9814423 -1.9778924 -1.9778543 -1.9776050 -1.9776034 -1.9771604 -1.9771357 -1.9766621 -1.9766106 -1.9746333 -1.9745430 -1.9731799 -1.9731135 -0.3773466 -0.3564441 -0.1278244 -0.1273834 0.1808124 0.1979462 0.3439263 0.3691599 0.4334345 0.4634639 0.5242503 0.5264064 0.5469055 0.5469944 0.6040216 0.6062183 0.6063610 0.6068325 0.7904534 0.8151304 0.8270065 0.8574916 0.8773330 0.8992634 1.1066360 1.1102545 1.2880111 1.2894808 1.3102942 1.3155438 1.4820174 1.4884861 1.5191263 1.5287481 1.5717126 1.6273602 1.6375623 1.6467208 1.7109347 1.7497950 1.8173451 1.8581405 1.8754518 1.8799623 1.9066778 1.9450261 1.9848146 1.9957728 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)) : 0.120 3462.953 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 0.45608 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142317 -3.2142293 -1.9876307 -1.9875948 -1.9837495 -1.9836948 -1.9834647 -1.9834630 -1.9814842 -1.9814418 -1.9778930 -1.9778537 -1.9776057 -1.9776028 -1.9771608 -1.9771351 -1.9766630 -1.9766101 -1.9746344 -1.9745420 -1.9731807 -1.9731126 -0.3776030 -0.3561517 -0.1278489 -0.1273938 0.1806337 0.1982179 0.3435412 0.3694331 0.4330601 0.4638724 0.5242069 0.5264167 0.5469027 0.5469939 0.6039703 0.6062316 0.6063602 0.6068446 0.7901459 0.8152993 0.8268805 0.8579710 0.8770491 0.8995536 1.1065884 1.1103012 1.2879198 1.2894536 1.3103371 1.3156807 1.4819186 1.4885808 1.5188806 1.5285273 1.5712174 1.6271392 1.6385206 1.6470113 1.7103898 1.7502663 1.8166293 1.8574706 1.8762598 1.8793353 1.9068859 1.9458872 1.9841058 1.9953059 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45495 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142318 -3.2142293 -1.9876312 -1.9875943 -1.9837504 -1.9836939 -1.9834648 -1.9834629 -1.9814847 -1.9814413 -1.9778935 -1.9778531 -1.9776064 -1.9776022 -1.9771613 -1.9771346 -1.9766639 -1.9766096 -1.9746355 -1.9745411 -1.9731815 -1.9731116 -0.3778588 -0.3558589 -0.1278739 -0.1274046 0.1804562 0.1984908 0.3431550 0.3697046 0.4326862 0.4642810 0.5241631 0.5264265 0.5468998 0.5469935 0.6039182 0.6062447 0.6063597 0.6068568 0.7898395 0.8154461 0.8267802 0.8584510 0.8767655 0.8998436 1.1065409 1.1103478 1.2878265 1.2894258 1.3103834 1.3158181 1.4818181 1.4886760 1.5186345 1.5282884 1.5707430 1.6269191 1.6394776 1.6473027 1.7098443 1.7507364 1.8159150 1.8568005 1.8770688 1.8787013 1.9070884 1.9467503 1.9833977 1.9948532 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)) : 0.130 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 0.45383 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142318 -3.2142292 -1.9876317 -1.9875938 -1.9837513 -1.9836930 -1.9834649 -1.9834628 -1.9814852 -1.9814408 -1.9778941 -1.9778525 -1.9776071 -1.9776016 -1.9771617 -1.9771340 -1.9766648 -1.9766091 -1.9746366 -1.9745402 -1.9731823 -1.9731107 -0.3781142 -0.3555657 -0.1278995 -0.1274158 0.1802799 0.1987649 0.3427677 0.3699746 0.4323130 0.4646895 0.5241191 0.5264357 0.5468970 0.5469930 0.6038654 0.6062575 0.6063592 0.6068692 0.7895345 0.8155694 0.8267073 0.8589316 0.8764821 0.9001337 1.1064933 1.1103944 1.2877312 1.2893976 1.3104331 1.3159558 1.4817158 1.4887716 1.5183879 1.5280312 1.5702895 1.6266997 1.6404332 1.6475952 1.7092981 1.7512054 1.8152020 1.8561304 1.8778788 1.8780613 1.9072842 1.9476154 1.9826905 1.9944149 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45270 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446522 -3.2397159 -3.2397135 -3.2142319 -3.2142292 -1.9876321 -1.9875933 -1.9837521 -1.9836922 -1.9834650 -1.9834627 -1.9814858 -1.9814403 -1.9778946 -1.9778519 -1.9776078 -1.9776010 -1.9771621 -1.9771335 -1.9766657 -1.9766086 -1.9746377 -1.9745393 -1.9731832 -1.9731097 -0.3783690 -0.3552721 -0.1279256 -0.1274273 0.1801048 0.1990401 0.3423792 0.3702429 0.4319403 0.4650981 0.5240747 0.5264443 0.5468940 0.5469924 0.6038117 0.6062701 0.6063589 0.6068817 0.7892307 0.8156679 0.8266629 0.8594127 0.8761989 0.9004236 1.1064458 1.1104409 1.2876340 1.2893689 1.3104863 1.3160940 1.4816116 1.4888676 1.5181410 1.5277558 1.5698572 1.6264811 1.6413872 1.6478886 1.7087513 1.7516731 1.8144905 1.8554602 1.8774160 1.8786897 1.9074721 1.9484826 1.9819841 1.9939914 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)) : 0.120 3462.953 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 0.45158 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446522 -3.2397160 -3.2397134 -3.2142319 -3.2142291 -1.9876326 -1.9875928 -1.9837530 -1.9836913 -1.9834651 -1.9834626 -1.9814863 -1.9814398 -1.9778952 -1.9778513 -1.9776085 -1.9776004 -1.9771625 -1.9771330 -1.9766665 -1.9766080 -1.9746388 -1.9745383 -1.9731840 -1.9731087 -0.3786234 -0.3549780 -0.1279523 -0.1274392 0.1799310 0.1993165 0.3419897 0.3705097 0.4315683 0.4655067 0.5240300 0.5264524 0.5468911 0.5469918 0.6037573 0.6062825 0.6063587 0.6068944 0.7889282 0.8157408 0.8266479 0.8598945 0.8759159 0.9007136 1.1063984 1.1104874 1.2875348 1.2893397 1.3105428 1.3162325 1.4815053 1.4889641 1.5178937 1.5274621 1.5694461 1.6262634 1.6423397 1.6481830 1.7082040 1.7521397 1.8137804 1.8547901 1.8767662 1.8795017 1.9076511 1.9493517 1.9812785 1.9935830 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45045 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252566 -3.2446525 -3.2446521 -3.2397160 -3.2397134 -3.2142320 -3.2142291 -1.9876331 -1.9875923 -1.9837538 -1.9836905 -1.9834652 -1.9834624 -1.9814868 -1.9814393 -1.9778957 -1.9778507 -1.9776092 -1.9775998 -1.9771630 -1.9771324 -1.9766674 -1.9766075 -1.9746399 -1.9745374 -1.9731848 -1.9731078 -0.3788772 -0.3546836 -0.1279796 -0.1274514 0.1797583 0.1995941 0.3415991 0.3707750 0.4311968 0.4659152 0.5239850 0.5264599 0.5468880 0.5469912 0.6037021 0.6062947 0.6063587 0.6069072 0.7886270 0.8157875 0.8266630 0.8603767 0.8756331 0.9010034 1.1063509 1.1105338 1.2874338 1.2893101 1.3106027 1.3163712 1.4813967 1.4890611 1.5176461 1.5271502 1.5690564 1.6260464 1.6432905 1.6484783 1.7076560 1.7526050 1.8130718 1.8541202 1.8761123 1.8803146 1.9078201 1.9502228 1.9805738 1.9931900 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)) : 0.130 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 0.44932 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446526 -3.2446521 -3.2397160 -3.2397134 -3.2142320 -3.2142291 -1.9876336 -1.9875918 -1.9837547 -1.9836896 -1.9834653 -1.9834623 -1.9814873 -1.9814388 -1.9778963 -1.9778502 -1.9776100 -1.9775993 -1.9771634 -1.9771319 -1.9766683 -1.9766070 -1.9746410 -1.9745365 -1.9731855 -1.9731068 -0.3791305 -0.3543887 -0.1280074 -0.1274640 0.1795869 0.1998729 0.3412075 0.3710386 0.4308260 0.4663237 0.5239396 0.5264669 0.5468850 0.5469905 0.6036460 0.6063066 0.6063588 0.6069202 0.7883270 0.8158080 0.8267082 0.8608595 0.8753505 0.9012932 1.1063035 1.1105802 1.2873310 1.2892800 1.3106659 1.3165103 1.4812859 1.4891585 1.5173982 1.5268204 1.5686881 1.6258303 1.6442396 1.6487747 1.7071074 1.7530692 1.8123645 1.8534505 1.8754551 1.8811284 1.9079785 1.9510958 1.9798698 1.9928125 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)) : 0.130 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 0.44820 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142321 -3.2142290 -1.9876340 -1.9875913 -1.9837555 -1.9836887 -1.9834654 -1.9834622 -1.9814878 -1.9814383 -1.9778968 -1.9778496 -1.9776107 -1.9775987 -1.9771638 -1.9771313 -1.9766692 -1.9766065 -1.9746421 -1.9745356 -1.9731863 -1.9731059 -0.3793832 -0.3540935 -0.1280357 -0.1274769 0.1794167 0.2001528 0.3408148 0.3713007 0.4304557 0.4667321 0.5238940 0.5264733 0.5468819 0.5469898 0.6035892 0.6063184 0.6063590 0.6069334 0.7880283 0.8158026 0.8267831 0.8613427 0.8750682 0.9015830 1.1062561 1.1106265 1.2872263 1.2892495 1.3107325 1.3166495 1.4811726 1.4892563 1.5171501 1.5264727 1.5683410 1.6256149 1.6451869 1.6490720 1.7065582 1.7535322 1.8116588 1.8527811 1.8747949 1.8819432 1.9081253 1.9519707 1.9791668 1.9924510 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)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 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 0.44707 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142321 -3.2142290 -1.9876345 -1.9875908 -1.9837564 -1.9836879 -1.9834655 -1.9834621 -1.9814883 -1.9814378 -1.9778973 -1.9778490 -1.9776114 -1.9775981 -1.9771642 -1.9771308 -1.9766701 -1.9766060 -1.9746432 -1.9745346 -1.9731871 -1.9731049 -0.3796355 -0.3537978 -0.1280646 -0.1274902 0.1792476 0.2004339 0.3404211 0.3715612 0.4300861 0.4671404 0.5238481 0.5264791 0.5468787 0.5469891 0.6035315 0.6063299 0.6063594 0.6069467 0.7877309 0.8157721 0.8268871 0.8618265 0.8747860 0.9018726 1.1062088 1.1106728 1.2871199 1.2892186 1.3108023 1.3167890 1.4810567 1.4893546 1.5169018 1.5261075 1.5680151 1.6254003 1.6461323 1.6493703 1.7060085 1.7539939 1.8109545 1.8521122 1.8741321 1.8827590 1.9082598 1.9528475 1.9784645 1.9921055 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44595 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142322 -3.2142289 -1.9876350 -1.9875903 -1.9837572 -1.9836870 -1.9834656 -1.9834620 -1.9814888 -1.9814373 -1.9778979 -1.9778484 -1.9776121 -1.9775975 -1.9771646 -1.9771302 -1.9766710 -1.9766055 -1.9746443 -1.9745337 -1.9731879 -1.9731039 -0.3798872 -0.3535017 -0.1280941 -0.1275038 0.1790798 0.2007162 0.3400263 0.3718201 0.4297170 0.4675487 0.5238019 0.5264843 0.5468756 0.5469883 0.6034730 0.6063413 0.6063598 0.6069601 0.7874348 0.8157176 0.8270190 0.8623106 0.8745041 0.9021622 1.1061615 1.1107190 1.2870117 1.2891872 1.3108755 1.3169285 1.4809381 1.4894533 1.5166533 1.5257252 1.5677102 1.6251865 1.6470757 1.6496696 1.7054583 1.7544545 1.8102516 1.8514437 1.8734673 1.8835757 1.9083815 1.9537261 1.9777632 1.9917765 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)) : 0.130 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 0.44482 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397161 -3.2397133 -3.2142322 -3.2142289 -1.9876354 -1.9875898 -1.9837581 -1.9836862 -1.9834657 -1.9834619 -1.9814893 -1.9814368 -1.9778984 -1.9778478 -1.9776128 -1.9775969 -1.9771650 -1.9771297 -1.9766719 -1.9766050 -1.9746454 -1.9745328 -1.9731887 -1.9731030 -0.3801384 -0.3532052 -0.1281241 -0.1275177 0.1789132 0.2009996 0.3396306 0.3720774 0.4293485 0.4679568 0.5237554 0.5264889 0.5468723 0.5469875 0.6034137 0.6063524 0.6063605 0.6069737 0.7871400 0.8156406 0.8271774 0.8627952 0.8742225 0.9024517 1.1061142 1.1107651 1.2869018 1.2891555 1.3109519 1.3170681 1.4808165 1.4895524 1.5164046 1.5253262 1.5674260 1.6249735 1.6480171 1.6499698 1.7049075 1.7549138 1.8095502 1.8507758 1.8728006 1.8843934 1.9084896 1.9546065 1.9770626 1.9914639 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44369 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252565 -3.2446526 -3.2446521 -3.2397162 -3.2397132 -3.2142323 -3.2142288 -1.9876359 -1.9875893 -1.9837589 -1.9836853 -1.9834658 -1.9834617 -1.9814899 -1.9814363 -1.9778990 -1.9778472 -1.9776135 -1.9775963 -1.9771654 -1.9771291 -1.9766728 -1.9766045 -1.9746465 -1.9745319 -1.9731895 -1.9731020 -0.3803891 -0.3529084 -0.1281547 -0.1275319 0.1787478 0.2012842 0.3392339 0.3723332 0.4289807 0.4683648 0.5237086 0.5264930 0.5468691 0.5469866 0.6033535 0.6063612 0.6063634 0.6069875 0.7868464 0.8155426 0.8273607 0.8632802 0.8739410 0.9027412 1.1060670 1.1108112 1.2867902 1.2891233 1.3110316 1.3172078 1.4806918 1.4896520 1.5161559 1.5249110 1.5671623 1.6247612 1.6489563 1.6502710 1.7043561 1.7553719 1.8088503 1.8501085 1.8721323 1.8852119 1.9085836 1.9554888 1.9763629 1.9911682 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)) : 0.120 3462.953 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 0.44257 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252564 -3.2446526 -3.2446521 -3.2397162 -3.2397132 -3.2142323 -3.2142288 -1.9876364 -1.9875888 -1.9837598 -1.9836844 -1.9834659 -1.9834616 -1.9814904 -1.9814358 -1.9778995 -1.9778466 -1.9776142 -1.9775957 -1.9771658 -1.9771286 -1.9766737 -1.9766040 -1.9746476 -1.9745310 -1.9731902 -1.9731010 -0.3806392 -0.3526111 -0.1281859 -0.1275465 0.1785837 0.2015700 0.3388362 0.3725875 0.4286134 0.4687727 0.5236615 0.5264964 0.5468658 0.5469857 0.6032925 0.6063621 0.6063742 0.6070014 0.7865542 0.8154255 0.8275672 0.8637655 0.8736598 0.9030306 1.1060198 1.1108573 1.2866770 1.2890908 1.3111145 1.3173475 1.4805639 1.4897519 1.5159071 1.5244801 1.5669186 1.6245498 1.6498933 1.6505732 1.7038043 1.7558287 1.8081518 1.8494420 1.8714629 1.8860314 1.9086631 1.9563728 1.9756641 1.9908893 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)) : 0.120 3462.953 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 0.44144 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252564 -3.2446526 -3.2446521 -3.2397162 -3.2397132 -3.2142324 -3.2142287 -1.9876368 -1.9875883 -1.9837606 -1.9836836 -1.9834660 -1.9834615 -1.9814909 -1.9814353 -1.9779000 -1.9778460 -1.9776149 -1.9775951 -1.9771662 -1.9771280 -1.9766745 -1.9766036 -1.9746487 -1.9745300 -1.9731910 -1.9731001 -0.3808888 -0.3523135 -0.1282176 -0.1275614 0.1784207 0.2018569 0.3384375 0.3728402 0.4282466 0.4691803 0.5236141 0.5264992 0.5468624 0.5469848 0.6032307 0.6063631 0.6063848 0.6070155 0.7862632 0.8152911 0.8277950 0.8642512 0.8733789 0.9033198 1.1059727 1.1109033 1.2865621 1.2890578 1.3112006 1.3174872 1.4804325 1.4898523 1.5156582 1.5240342 1.5666947 1.6243391 1.6508281 1.6508764 1.7032520 1.7562843 1.8074549 1.8487762 1.8707924 1.8868519 1.9087275 1.9572586 1.9749662 1.9906276 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)) : 0.120 3462.953 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 0.44032 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446526 -3.2446521 -3.2397163 -3.2397131 -3.2142324 -3.2142287 -1.9876373 -1.9875878 -1.9837614 -1.9836827 -1.9834661 -1.9834614 -1.9814914 -1.9814348 -1.9779006 -1.9778454 -1.9776156 -1.9775945 -1.9771666 -1.9771274 -1.9766754 -1.9766031 -1.9746497 -1.9745291 -1.9731918 -1.9730991 -0.3811379 -0.3520154 -0.1282499 -0.1275766 0.1782589 0.2021450 0.3380379 0.3730913 0.4278805 0.4695878 0.5235664 0.5265015 0.5468590 0.5469839 0.6031680 0.6063643 0.6063952 0.6070297 0.7859736 0.8151411 0.8280425 0.8647373 0.8730981 0.9036090 1.1059256 1.1109492 1.2864457 1.2890245 1.3112899 1.3176268 1.4802975 1.4899531 1.5154094 1.5235739 1.5664900 1.6241292 1.6511806 1.6517604 1.7026991 1.7567387 1.8067594 1.8481113 1.8701211 1.8876732 1.9087764 1.9581461 1.9742691 1.9903830 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43919 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446526 -3.2446520 -3.2397163 -3.2397131 -3.2142325 -3.2142286 -1.9876378 -1.9875873 -1.9837623 -1.9836818 -1.9834662 -1.9834612 -1.9814919 -1.9814343 -1.9779011 -1.9778448 -1.9776163 -1.9775939 -1.9771670 -1.9771269 -1.9766763 -1.9766026 -1.9746508 -1.9745282 -1.9731925 -1.9730981 -0.3813865 -0.3517170 -0.1282828 -0.1275922 0.1780983 0.2024342 0.3376374 0.3733409 0.4275149 0.4699951 0.5235185 0.5265031 0.5468556 0.5469829 0.6031044 0.6063655 0.6064055 0.6070440 0.7856852 0.8149774 0.8283079 0.8652236 0.8728176 0.9038981 1.1058785 1.1109951 1.2863278 1.2889909 1.3113824 1.3177662 1.4801586 1.4900542 1.5151605 1.5230999 1.5663040 1.6239200 1.6514858 1.6526904 1.7021458 1.7571918 1.8060654 1.8474473 1.8694493 1.8884955 1.9088096 1.9590354 1.9735729 1.9901557 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)) : 0.120 3462.953 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 0.43806 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446526 -3.2446520 -3.2397163 -3.2397131 -3.2142325 -3.2142286 -1.9876382 -1.9875868 -1.9837631 -1.9836810 -1.9834663 -1.9834611 -1.9814924 -1.9814338 -1.9779016 -1.9778442 -1.9776170 -1.9775933 -1.9771674 -1.9771263 -1.9766772 -1.9766021 -1.9746519 -1.9745273 -1.9731933 -1.9730972 -0.3816345 -0.3514181 -0.1283162 -0.1276081 0.1779389 0.2027246 0.3372359 0.3735889 0.4271500 0.4704021 0.5234703 0.5265041 0.5468521 0.5469818 0.6030400 0.6063669 0.6064156 0.6070586 0.7853981 0.8148015 0.8285895 0.8657102 0.8725374 0.9041871 1.1058315 1.1110409 1.2862084 1.2889568 1.3114779 1.3179056 1.4800157 1.4901558 1.5149118 1.5226130 1.5661363 1.6237116 1.6517919 1.6536178 1.7015921 1.7576437 1.8053729 1.8467843 1.8687770 1.8893187 1.9088266 1.9599263 1.9728775 1.9899458 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)) : 0.010 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43694 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252564 -3.2446527 -3.2446520 -3.2397163 -3.2397130 -3.2142326 -3.2142285 -1.9876387 -1.9875863 -1.9837640 -1.9836801 -1.9834664 -1.9834610 -1.9814929 -1.9814333 -1.9779022 -1.9778436 -1.9776177 -1.9775927 -1.9771678 -1.9771258 -1.9766781 -1.9766017 -1.9746530 -1.9745264 -1.9731941 -1.9730962 -0.3818820 -0.3511189 -0.1283503 -0.1276243 0.1777808 0.2030162 0.3368335 0.3738354 0.4267855 0.4708089 0.5234218 0.5265045 0.5468486 0.5469808 0.6029747 0.6063685 0.6064255 0.6070732 0.7851123 0.8146149 0.8288859 0.8661971 0.8722574 0.9044760 1.1057845 1.1110866 1.2860874 1.2889224 1.3115766 1.3180447 1.4798685 1.4902577 1.5146631 1.5221139 1.5659863 1.6235040 1.6520991 1.6545425 1.7010379 1.7580943 1.8046819 1.8461224 1.8681044 1.8901427 1.9088272 1.9608189 1.9721830 1.9897532 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 0.43581 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446527 -3.2446520 -3.2397164 -3.2397130 -3.2142326 -3.2142285 -1.9876392 -1.9875858 -1.9837648 -1.9836793 -1.9834665 -1.9834609 -1.9814934 -1.9814328 -1.9779027 -1.9778430 -1.9776184 -1.9775922 -1.9771681 -1.9771252 -1.9766791 -1.9766012 -1.9746541 -1.9745255 -1.9731948 -1.9730952 -0.3821290 -0.3508193 -0.1283849 -0.1276408 0.1776238 0.2033089 0.3364303 0.3740803 0.4264217 0.4712155 0.5233730 0.5265043 0.5468450 0.5469797 0.6029085 0.6063701 0.6064353 0.6070880 0.7848278 0.8144192 0.8291957 0.8666842 0.8719777 0.9047648 1.1057376 1.1111323 1.2859651 1.2888876 1.3116783 1.3181836 1.4797168 1.4903600 1.5144145 1.5216035 1.5658534 1.6232971 1.6524072 1.6554647 1.7004833 1.7585436 1.8039925 1.8454617 1.8674318 1.8909677 1.9088111 1.9617132 1.9714895 1.9895781 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)) : 0.130 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 0.43468 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446527 -3.2446520 -3.2397164 -3.2397130 -3.2142327 -3.2142285 -1.9876396 -1.9875853 -1.9837656 -1.9836784 -1.9834666 -1.9834607 -1.9814939 -1.9814323 -1.9779032 -1.9778424 -1.9776191 -1.9775916 -1.9771685 -1.9771246 -1.9766800 -1.9766007 -1.9746552 -1.9745246 -1.9731956 -1.9730942 -0.3823754 -0.3505193 -0.1284200 -0.1276576 0.1774680 0.2036028 0.3360262 0.3743237 0.4260584 0.4716217 0.5233240 0.5265034 0.5468414 0.5469785 0.6028414 0.6063719 0.6064450 0.6071030 0.7845446 0.8142155 0.8295176 0.8671716 0.8716982 0.9050535 1.1056907 1.1111780 1.2858414 1.2888525 1.3117831 1.3183223 1.4795603 1.4904626 1.5141661 1.5210826 1.5657371 1.6230910 1.6527163 1.6563840 1.6999283 1.7589917 1.8033045 1.8448022 1.8667591 1.8917935 1.9087782 1.9626090 1.9707968 1.9894204 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)) : 0.130 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 0.43356 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397164 -3.2397130 -3.2142327 -3.2142284 -1.9876401 -1.9875848 -1.9837665 -1.9836775 -1.9834667 -1.9834606 -1.9814944 -1.9814318 -1.9779038 -1.9778418 -1.9776198 -1.9775910 -1.9771689 -1.9771240 -1.9766809 -1.9766003 -1.9746563 -1.9745236 -1.9731963 -1.9730933 -0.3826213 -0.3502189 -0.1284558 -0.1276747 0.1773135 0.2038978 0.3356212 0.3745656 0.4256957 0.4720276 0.5232747 0.5265019 0.5468378 0.5469773 0.6027735 0.6063738 0.6064545 0.6071181 0.7842627 0.8140050 0.8298505 0.8676591 0.8714190 0.9053421 1.1056439 1.1112235 1.2857163 1.2888170 1.3118909 1.3184606 1.4793988 1.4905656 1.5139179 1.5205522 1.5656368 1.6228856 1.6530264 1.6573005 1.6993728 1.7594385 1.8026181 1.8441440 1.8660865 1.8926202 1.9087282 1.9635065 1.9701050 1.9892801 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)) : 0.120 3462.953 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 0.43243 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397165 -3.2397129 -3.2142328 -3.2142284 -1.9876406 -1.9875843 -1.9837673 -1.9836767 -1.9834667 -1.9834605 -1.9814950 -1.9814313 -1.9779043 -1.9778412 -1.9776205 -1.9775904 -1.9771693 -1.9771235 -1.9766818 -1.9765998 -1.9746574 -1.9745227 -1.9731971 -1.9730923 -0.3828667 -0.3499182 -0.1284922 -0.1276921 0.1771601 0.2041940 0.3352154 0.3748059 0.4253335 0.4724332 0.5232251 0.5264998 0.5468341 0.5469761 0.6027047 0.6063759 0.6064638 0.6071334 0.7839821 0.8137888 0.8301934 0.8681468 0.8711400 0.9056305 1.1055971 1.1112690 1.2855899 1.2887812 1.3120018 1.3185986 1.4792321 1.4906689 1.5136699 1.5200130 1.5655519 1.6226810 1.6533375 1.6582141 1.6988170 1.7598840 1.8019332 1.8434871 1.8654142 1.8934479 1.9086611 1.9644056 1.9694141 1.9891570 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43131 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397165 -3.2397129 -3.2142328 -3.2142283 -1.9876410 -1.9875838 -1.9837681 -1.9836758 -1.9834668 -1.9834604 -1.9814955 -1.9814308 -1.9779048 -1.9778406 -1.9776212 -1.9775898 -1.9771696 -1.9771229 -1.9766827 -1.9765994 -1.9746585 -1.9745218 -1.9731978 -1.9730913 -0.3831116 -0.3496171 -0.1285291 -0.1277098 0.1770079 0.2044913 0.3348087 0.3750447 0.4249719 0.4728385 0.5231753 0.5264971 0.5468303 0.5469749 0.6026349 0.6063780 0.6064731 0.6071488 0.7837028 0.8135678 0.8305454 0.8686347 0.8708613 0.9059189 1.1055504 1.1113145 1.2854622 1.2887450 1.3121156 1.3187362 1.4790598 1.4907725 1.5134221 1.5194659 1.5654818 1.6224771 1.6536496 1.6591247 1.6982608 1.7603282 1.8012498 1.8428317 1.8647422 1.8942763 1.9085768 1.9653063 1.9687241 1.9890511 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)) : 0.120 3462.953 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 0.43018 0.00000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252563 -3.2446527 -3.2446520 -3.2397165 -3.2397129 -3.2142329 -3.2142283 -1.9876415 -1.9875833 -1.9837690 -1.9836749 -1.9834669 -1.9834602 -1.9814960 -1.9814303 -1.9779053 -1.9778400 -1.9776219 -1.9775892 -1.9771700 -1.9771223 -1.9766836 -1.9765989 -1.9746596 -1.9745209 -1.9731985 -1.9730903 -0.3833559 -0.3493155 -0.1285666 -0.1277279 0.1768569 0.2047898 0.3344013 0.3752820 0.4246109 0.4732434 0.5231252 0.5264937 0.5468266 0.5469736 0.6025643 0.6063803 0.6064822 0.6071644 0.7834248 0.8133428 0.8309057 0.8691228 0.8705829 0.9062071 1.1055037 1.1113599 1.2853332 1.2887084 1.3122324 1.3188733 1.4788817 1.4908764 1.5131747 1.5189120 1.5654258 1.6222739 1.6539626 1.6600321 1.6977043 1.7607711 1.8005680 1.8421778 1.8640706 1.8951057 1.9084752 1.9662085 1.9680349 1.9889623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42905 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446520 -3.2397159 -3.2397128 -3.2142329 -3.2142271 -1.9876419 -1.9875767 -1.9837656 -1.9836741 -1.9834638 -1.9834601 -1.9814965 -1.9814245 -1.9779012 -1.9778394 -1.9776090 -1.9775886 -1.9771456 -1.9771217 -1.9766845 -1.9765984 -1.9746393 -1.9745200 -1.9731958 -1.9730893 -0.3835995 -0.3490137 -0.1286047 -0.1277461 0.1767072 0.2050902 0.3339930 0.3755205 0.4242504 0.4736479 0.5230748 0.5264896 0.5468228 0.5469742 0.6024991 0.6063849 0.6064911 0.6071801 0.7831481 0.8131219 0.8312735 0.8696109 0.8703047 0.9064959 1.1054576 1.1114052 1.2852030 1.2886718 1.3123521 1.3190101 1.4786983 1.4909806 1.5129275 1.5183541 1.5653835 1.6220715 1.6542767 1.6609364 1.6971477 1.7612127 1.7998912 1.8415255 1.8634019 1.8959358 1.9083563 1.9671122 1.9673492 1.9888930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42793 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397159 -3.2397128 -3.2142330 -3.2142270 -1.9876424 -1.9875762 -1.9837665 -1.9836732 -1.9834639 -1.9834600 -1.9814970 -1.9814240 -1.9779017 -1.9778388 -1.9776097 -1.9775880 -1.9771460 -1.9771212 -1.9766854 -1.9765979 -1.9746405 -1.9745191 -1.9731966 -1.9730883 -0.3838428 -0.3487114 -0.1286435 -0.1277648 0.1765586 0.2053909 0.3335840 0.3757548 0.4238904 0.4740520 0.5230242 0.5264849 0.5468189 0.5469728 0.6024266 0.6063874 0.6065000 0.6071960 0.7828727 0.8128910 0.8316482 0.8700268 0.8700992 0.9067838 1.1054110 1.1114504 1.2850717 1.2886345 1.3124747 1.3191463 1.4785076 1.4910850 1.5126807 1.5177891 1.5653542 1.6218698 1.6545917 1.6618375 1.6965904 1.7616530 1.7992125 1.8408749 1.8627314 1.8967669 1.9082201 1.9666619 1.9680174 1.9888377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42680 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397160 -3.2397128 -3.2142330 -3.2142270 -1.9876428 -1.9875757 -1.9837673 -1.9836723 -1.9834640 -1.9834598 -1.9814975 -1.9814235 -1.9779022 -1.9778382 -1.9776104 -1.9775874 -1.9771465 -1.9771206 -1.9766863 -1.9765975 -1.9746416 -1.9745182 -1.9731973 -1.9730874 -0.3840854 -0.3484088 -0.1286828 -0.1277837 0.1764112 0.2056928 0.3331742 0.3759875 0.4235310 0.4744557 0.5229734 0.5264795 0.5468150 0.5469715 0.6023532 0.6063901 0.6065087 0.6072120 0.7825986 0.8126582 0.8320293 0.8697492 0.8705875 0.9070717 1.1053645 1.1114956 1.2849392 1.2885969 1.3126002 1.3192819 1.4783102 1.4911897 1.5124343 1.5172198 1.5653373 1.6216689 1.6549078 1.6627352 1.6960329 1.7620919 1.7985353 1.8402260 1.8620615 1.8975988 1.9080667 1.9659755 1.9689242 1.9887988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42568 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397160 -3.2397128 -3.2142330 -3.2142269 -1.9876433 -1.9875752 -1.9837682 -1.9836715 -1.9834641 -1.9834597 -1.9814980 -1.9814230 -1.9779028 -1.9778376 -1.9776112 -1.9775868 -1.9771469 -1.9771200 -1.9766872 -1.9765971 -1.9746427 -1.9745173 -1.9731981 -1.9730864 -0.3843276 -0.3481057 -0.1287227 -0.1278029 0.1762649 0.2059959 0.3327636 0.3762188 0.4231721 0.4748589 0.5229223 0.5264735 0.5468111 0.5469700 0.6022789 0.6063928 0.6065173 0.6072282 0.7823258 0.8124240 0.8324163 0.8694718 0.8710759 0.9073594 1.1053181 1.1115407 1.2848056 1.2885590 1.3127285 1.3194170 1.4781058 1.4912946 1.5121884 1.5166474 1.5653323 1.6214686 1.6552248 1.6636295 1.6954751 1.7625295 1.7978597 1.8395790 1.8613923 1.8984315 1.9078962 1.9652900 1.9698324 1.9887761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42455 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446524 -3.2446519 -3.2397160 -3.2397127 -3.2142331 -3.2142269 -1.9876438 -1.9875747 -1.9837690 -1.9836706 -1.9834641 -1.9834596 -1.9814985 -1.9814225 -1.9779033 -1.9778370 -1.9776119 -1.9775862 -1.9771473 -1.9771194 -1.9766882 -1.9765966 -1.9746438 -1.9745164 -1.9731988 -1.9730854 -0.3845692 -0.3478024 -0.1287631 -0.1278224 0.1761199 0.2063001 0.3323523 0.3764486 0.4228137 0.4752616 0.5228710 0.5264668 0.5468071 0.5469686 0.6022036 0.6063957 0.6065258 0.6072445 0.7820543 0.8121887 0.8328086 0.8691948 0.8715643 0.9076469 1.1052717 1.1115858 1.2846709 1.2885206 1.3128597 1.3195515 1.4778940 1.4913998 1.5119429 1.5160725 1.5653386 1.6212691 1.6555428 1.6645202 1.6949170 1.7629658 1.7971856 1.8389338 1.8607239 1.8992651 1.9077086 1.9646054 1.9707420 1.9887693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42342 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252562 -3.2446524 -3.2446519 -3.2397161 -3.2397127 -3.2142331 -3.2142269 -1.9876442 -1.9875742 -1.9837699 -1.9836698 -1.9834642 -1.9834594 -1.9814990 -1.9814221 -1.9779038 -1.9778364 -1.9776127 -1.9775856 -1.9771478 -1.9771188 -1.9766891 -1.9765962 -1.9746449 -1.9745155 -1.9731995 -1.9730844 -0.3848103 -0.3474986 -0.1288042 -0.1278421 0.1759761 0.2066054 0.3319403 0.3766768 0.4224559 0.4756639 0.5228194 0.5264594 0.5468031 0.5469671 0.6021275 0.6063987 0.6065342 0.6072609 0.7817840 0.8119529 0.8332059 0.8689180 0.8720528 0.9079344 1.1052253 1.1116308 1.2845351 1.2884819 1.3129938 1.3196853 1.4776745 1.4915051 1.5116979 1.5154962 1.5653557 1.6210703 1.6558619 1.6654074 1.6943586 1.7634007 1.7965132 1.8382906 1.8600563 1.9000994 1.9075041 1.9639218 1.9716531 1.9887780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42230 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446524 -3.2446519 -3.2397161 -3.2397127 -3.2142332 -3.2142268 -1.9876447 -1.9875737 -1.9837707 -1.9836689 -1.9834643 -1.9834593 -1.9814995 -1.9814216 -1.9779043 -1.9778358 -1.9776134 -1.9775850 -1.9771482 -1.9771182 -1.9766900 -1.9765958 -1.9746460 -1.9745146 -1.9732003 -1.9730834 -0.3850508 -0.3471945 -0.1288459 -0.1278622 0.1758334 0.2069119 0.3315276 0.3769036 0.4220986 0.4760656 0.5227676 0.5264514 0.5467990 0.5469656 0.6020504 0.6064019 0.6065425 0.6072776 0.7815151 0.8117169 0.8336079 0.8686415 0.8725413 0.9082216 1.1051791 1.1116757 1.2843984 1.2884429 1.3131306 1.3198184 1.4774469 1.4916105 1.5114534 1.5149193 1.5653830 1.6208722 1.6561819 1.6662908 1.6938000 1.7638343 1.7958423 1.8376494 1.8593896 1.9009347 1.9072829 1.9632391 1.9725656 1.9888020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42117 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446524 -3.2446519 -3.2397161 -3.2397126 -3.2142332 -3.2142268 -1.9876451 -1.9875732 -1.9837715 -1.9836680 -1.9834644 -1.9834592 -1.9815000 -1.9814211 -1.9779048 -1.9778352 -1.9776141 -1.9775844 -1.9771486 -1.9771176 -1.9766909 -1.9765953 -1.9746471 -1.9745137 -1.9732010 -1.9730824 -0.3852908 -0.3468900 -0.1288882 -0.1278825 0.1756920 0.2072195 0.3311142 0.3771289 0.4217418 0.4764668 0.5227155 0.5264427 0.5467949 0.5469640 0.6019723 0.6064051 0.6065507 0.6072943 0.7812475 0.8114811 0.8340142 0.8683653 0.8730297 0.9085088 1.1051329 1.1117205 1.2842606 1.2884034 1.3132702 1.3199507 1.4772109 1.4917161 1.5112095 1.5143428 1.5654201 1.6206748 1.6565029 1.6671705 1.6932412 1.7642665 1.7951730 1.8370104 1.8587237 1.9017707 1.9070451 1.9625574 1.9734795 1.9888408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42005 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446525 -3.2446519 -3.2397161 -3.2397126 -3.2142333 -3.2142267 -1.9876456 -1.9875728 -1.9837724 -1.9836672 -1.9834645 -1.9834590 -1.9815005 -1.9814206 -1.9779053 -1.9778346 -1.9776149 -1.9775838 -1.9771490 -1.9771170 -1.9766918 -1.9765949 -1.9746482 -1.9745128 -1.9732017 -1.9730814 -0.3855302 -0.3465852 -0.1289311 -0.1279032 0.1755517 0.2075282 0.3307002 0.3773527 0.4213855 0.4768674 0.5226633 0.5264332 0.5467908 0.5469624 0.6018934 0.6064085 0.6065588 0.6073112 0.7809812 0.8112457 0.8344245 0.8680894 0.8735182 0.9087957 1.1050867 1.1117653 1.2841219 1.2883636 1.3134125 1.3200823 1.4769662 1.4918218 1.5109663 1.5137674 1.5654666 1.6204782 1.6568249 1.6680463 1.6926822 1.7646973 1.7945054 1.8363735 1.8580588 1.9026075 1.9067911 1.9618765 1.9743948 1.9888940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41892 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446525 -3.2446519 -3.2397162 -3.2397126 -3.2142333 -3.2142267 -1.9876460 -1.9875723 -1.9837732 -1.9836663 -1.9834646 -1.9834589 -1.9815010 -1.9814201 -1.9779058 -1.9778340 -1.9776156 -1.9775832 -1.9771494 -1.9771165 -1.9766928 -1.9765945 -1.9746493 -1.9745119 -1.9732024 -1.9730804 -0.3857691 -0.3462800 -0.1289746 -0.1279240 0.1754126 0.2078381 0.3302855 0.3775750 0.4210298 0.4772674 0.5226107 0.5264231 0.5467866 0.5469608 0.6018135 0.6064120 0.6065668 0.6073283 0.7807161 0.8110111 0.8348386 0.8678137 0.8740065 0.9090825 1.1050406 1.1118100 1.2839823 1.2883234 1.3135576 1.3202131 1.4767123 1.4919276 1.5107237 1.5131941 1.5655218 1.6202822 1.6571479 1.6689182 1.6921229 1.7651267 1.7938393 1.8357389 1.8573949 1.9034451 1.9065209 1.9611966 1.9753114 1.9889612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41779 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446525 -3.2446518 -3.2397162 -3.2397126 -3.2142334 -3.2142266 -1.9876465 -1.9875718 -1.9837741 -1.9836654 -1.9834647 -1.9834587 -1.9815015 -1.9814196 -1.9779064 -1.9778334 -1.9776163 -1.9775826 -1.9771499 -1.9771159 -1.9766937 -1.9765941 -1.9746504 -1.9745110 -1.9732031 -1.9730794 -0.3860074 -0.3459745 -0.1290187 -0.1279452 0.1752747 0.2081491 0.3298701 0.3777959 0.4206745 0.4776669 0.5225580 0.5264123 0.5467824 0.5469592 0.6017326 0.6064156 0.6065747 0.6073455 0.7804524 0.8107775 0.8352563 0.8675384 0.8744948 0.9093692 1.1049946 1.1118546 1.2838418 1.2882828 1.3137054 1.3203430 1.4764490 1.4920333 1.5104819 1.5126237 1.5655854 1.6200869 1.6574720 1.6697860 1.6915635 1.7655548 1.7931748 1.8351067 1.8567320 1.9042835 1.9062349 1.9605177 1.9762294 1.9890420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41667 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397162 -3.2397125 -3.2142334 -3.2142266 -1.9876469 -1.9875713 -1.9837749 -1.9836646 -1.9834648 -1.9834586 -1.9815020 -1.9814192 -1.9779069 -1.9778328 -1.9776171 -1.9775820 -1.9771503 -1.9771153 -1.9766946 -1.9765937 -1.9746515 -1.9745101 -1.9732038 -1.9730785 -0.3862452 -0.3456686 -0.1290634 -0.1279666 0.1751379 0.2084612 0.3294541 0.3780153 0.4203198 0.4780657 0.5225051 0.5264008 0.5467781 0.5469575 0.6016508 0.6064193 0.6065826 0.6073628 0.7801899 0.8105451 0.8356773 0.8672634 0.8749830 0.9096557 1.1049487 1.1118991 1.2837004 1.2882419 1.3138558 1.3204720 1.4761758 1.4921391 1.5102408 1.5120569 1.5656569 1.6198923 1.6577970 1.6706496 1.6910039 1.7659814 1.7925120 1.8344769 1.8560701 1.9051227 1.9059334 1.9598397 1.9771487 1.9891360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41554 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397125 -3.2142335 -3.2142266 -1.9876474 -1.9875708 -1.9837757 -1.9836637 -1.9834648 -1.9834585 -1.9815025 -1.9814187 -1.9779074 -1.9778322 -1.9776178 -1.9775814 -1.9771507 -1.9771147 -1.9766955 -1.9765933 -1.9746526 -1.9745093 -1.9732045 -1.9730775 -0.3864825 -0.3453623 -0.1291088 -0.1279883 0.1750024 0.2087744 0.3290375 0.3782333 0.4199655 0.4784638 0.5224519 0.5263886 0.5467738 0.5469558 0.6015681 0.6064232 0.6065903 0.6073803 0.7799288 0.8103141 0.8361015 0.8669887 0.8754711 0.9099420 1.1049028 1.1119436 1.2835582 1.2882005 1.3140090 1.3206000 1.4758925 1.4922449 1.5100006 1.5114946 1.5657359 1.6196984 1.6581230 1.6715090 1.6904442 1.7664066 1.7918508 1.8338497 1.8554093 1.9056166 1.9059627 1.9591626 1.9780692 1.9892425 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41441 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397125 -3.2142335 -3.2142265 -1.9876478 -1.9875703 -1.9837766 -1.9836628 -1.9834649 -1.9834583 -1.9815030 -1.9814182 -1.9779079 -1.9778316 -1.9776185 -1.9775808 -1.9771511 -1.9771141 -1.9766965 -1.9765929 -1.9746538 -1.9745084 -1.9732052 -1.9730765 -0.3867192 -0.3450557 -0.1291547 -0.1280103 0.1748680 0.2090888 0.3286204 0.3784498 0.4196117 0.4788613 0.5223985 0.5263756 0.5467695 0.5469540 0.6014844 0.6064271 0.6065980 0.6073980 0.7796689 0.8100848 0.8365287 0.8667143 0.8759591 0.9102282 1.1048570 1.1119880 1.2834152 1.2881587 1.3141648 1.3207271 1.4755987 1.4923505 1.5097613 1.5109376 1.5658221 1.6195052 1.6584500 1.6723641 1.6898844 1.7668303 1.7911912 1.8332250 1.8547497 1.9052849 1.9068035 1.9584865 1.9789911 1.9893612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41329 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397124 -3.2142336 -3.2142265 -1.9876482 -1.9875698 -1.9837774 -1.9836620 -1.9834650 -1.9834582 -1.9815035 -1.9814177 -1.9779084 -1.9778310 -1.9776192 -1.9775802 -1.9771515 -1.9771135 -1.9766974 -1.9765925 -1.9746549 -1.9745075 -1.9732059 -1.9730755 -0.3869553 -0.3447487 -0.1292013 -0.1280325 0.1747347 0.2094043 0.3282026 0.3786648 0.4192585 0.4792581 0.5223449 0.5263620 0.5467651 0.5469522 0.6013998 0.6064312 0.6066056 0.6074158 0.7794103 0.8098573 0.8369587 0.8664402 0.8764470 0.9105142 1.1048112 1.1120324 1.2832715 1.2881165 1.3143232 1.3208531 1.4752940 1.4924561 1.5095228 1.5103867 1.5659150 1.6193126 1.6587780 1.6732147 1.6893244 1.7672527 1.7905332 1.8326031 1.8540911 1.9049385 1.9076450 1.9578113 1.9799142 1.9894914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41216 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397163 -3.2397124 -3.2142336 -3.2142264 -1.9876487 -1.9875693 -1.9837782 -1.9836611 -1.9834651 -1.9834580 -1.9815040 -1.9814172 -1.9779089 -1.9778304 -1.9776200 -1.9775796 -1.9771519 -1.9771129 -1.9766983 -1.9765921 -1.9746560 -1.9745066 -1.9732066 -1.9730745 -0.3871909 -0.3444414 -0.1292484 -0.1280550 0.1746027 0.2097209 0.3277843 0.3788784 0.4189057 0.4796542 0.5222911 0.5263476 0.5467607 0.5469504 0.6013143 0.6064354 0.6066131 0.6074337 0.7791531 0.8096318 0.8373914 0.8661664 0.8769346 0.9108000 1.1047655 1.1120766 1.2831269 1.2880738 1.3144843 1.3209781 1.4749781 1.4925614 1.5092854 1.5098424 1.5660143 1.6191208 1.6591070 1.6740607 1.6887644 1.7676735 1.7898769 1.8319839 1.8534337 1.9045779 1.9084873 1.9571371 1.9808385 1.9896327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41104 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446525 -3.2446518 -3.2397164 -3.2397124 -3.2142337 -3.2142264 -1.9876491 -1.9875688 -1.9837790 -1.9836603 -1.9834652 -1.9834579 -1.9815045 -1.9814168 -1.9779094 -1.9778298 -1.9776207 -1.9775791 -1.9771523 -1.9771123 -1.9766993 -1.9765917 -1.9746571 -1.9745057 -1.9732073 -1.9730735 -0.3874259 -0.3441337 -0.1292962 -0.1280778 0.1744718 0.2100387 0.3273654 0.3790906 0.4185534 0.4800496 0.5222370 0.5263325 0.5467563 0.5469486 0.6012277 0.6064397 0.6066206 0.6074518 0.7788971 0.8094083 0.8378267 0.8658929 0.8774222 0.9110856 1.1047199 1.1121208 1.2829817 1.2880307 1.3146479 1.3211020 1.4746507 1.4926665 1.5090491 1.5093056 1.5661196 1.6189296 1.6594370 1.6749022 1.6882043 1.7680929 1.7892222 1.8313676 1.8527775 1.9042033 1.9093303 1.9564639 1.9817640 1.9897846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40991 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446525 -3.2446518 -3.2397164 -3.2397124 -3.2142337 -3.2142263 -1.9876496 -1.9875683 -1.9837799 -1.9836594 -1.9834652 -1.9834577 -1.9815050 -1.9814163 -1.9779099 -1.9778292 -1.9776214 -1.9775785 -1.9771526 -1.9771116 -1.9767002 -1.9765913 -1.9746582 -1.9745048 -1.9732080 -1.9730725 -0.3876604 -0.3438257 -0.1293446 -0.1281008 0.1743421 0.2103575 0.3269460 0.3793013 0.4182016 0.4804441 0.5221828 0.5263167 0.5467518 0.5469467 0.6011403 0.6064441 0.6066280 0.6074700 0.7786423 0.8091871 0.8382645 0.8656197 0.8779095 0.9113710 1.1046744 1.1121649 1.2828358 1.2879872 1.3148141 1.3212247 1.4743115 1.4927714 1.5087769 1.5088138 1.5662307 1.6187391 1.6597680 1.6757388 1.6876441 1.7685108 1.7885692 1.8307542 1.8521224 1.9038150 1.9101741 1.9557916 1.9826908 1.9899463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40878 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446525 -3.2446518 -3.2397164 -3.2397123 -3.2142338 -3.2142263 -1.9876500 -1.9875678 -1.9837807 -1.9836585 -1.9834653 -1.9834576 -1.9815055 -1.9814158 -1.9779104 -1.9778286 -1.9776221 -1.9775779 -1.9771530 -1.9771110 -1.9767011 -1.9765909 -1.9746593 -1.9745039 -1.9732087 -1.9730715 -0.3878944 -0.3435174 -0.1293936 -0.1281240 0.1742136 0.2106775 0.3265262 0.3795106 0.4178502 0.4808379 0.5221284 0.5263001 0.5467472 0.5469448 0.6010518 0.6064487 0.6066354 0.6074883 0.7783889 0.8089683 0.8387046 0.8653469 0.8783966 0.9116563 1.1046290 1.1122089 1.2826892 1.2879432 1.3149829 1.3213462 1.4739603 1.4928758 1.5082569 1.5085798 1.5663471 1.6185492 1.6601000 1.6765707 1.6870839 1.7689272 1.7879179 1.8301439 1.8514686 1.9034135 1.9110186 1.9551203 1.9836187 1.9901175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40766 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446525 -3.2446517 -3.2397165 -3.2397123 -3.2142338 -3.2142263 -1.9876504 -1.9875673 -1.9837815 -1.9836577 -1.9834654 -1.9834575 -1.9815060 -1.9814153 -1.9779109 -1.9778280 -1.9776228 -1.9775773 -1.9771534 -1.9771104 -1.9767020 -1.9765905 -1.9746604 -1.9745031 -1.9732094 -1.9730705 -0.3881277 -0.3432087 -0.1294433 -0.1281475 0.1740862 0.2109986 0.3261058 0.3797185 0.4174993 0.4812309 0.5220737 0.5262827 0.5467427 0.5469429 0.6009625 0.6064533 0.6066427 0.6075069 0.7781368 0.8087520 0.8391470 0.8650743 0.8788834 0.9119413 1.1045836 1.1122529 1.2825419 1.2878988 1.3151542 1.3214665 1.4735967 1.4929799 1.5077462 1.5083471 1.5664687 1.6183600 1.6604330 1.6773975 1.6865237 1.7693421 1.7872682 1.8295367 1.8508160 1.9029991 1.9118639 1.9544500 1.9845477 1.9902974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40653 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446526 -3.2446517 -3.2397165 -3.2397123 -3.2142339 -3.2142262 -1.9876509 -1.9875668 -1.9837823 -1.9836568 -1.9834655 -1.9834573 -1.9815065 -1.9814148 -1.9779114 -1.9778274 -1.9776236 -1.9775767 -1.9771538 -1.9771098 -1.9767030 -1.9765902 -1.9746615 -1.9745022 -1.9732101 -1.9730695 -0.3883606 -0.3428997 -0.1294935 -0.1281713 0.1739600 0.2113208 0.3256849 0.3799250 0.4171489 0.4816230 0.5220189 0.5262647 0.5467381 0.5469409 0.6008721 0.6064581 0.6066499 0.6075255 0.7778859 0.8085383 0.8395915 0.8648021 0.8793701 0.9122262 1.1045383 1.1122968 1.2823941 1.2878538 1.3153281 1.3215855 1.4732206 1.4930834 1.5072454 1.5081157 1.5665950 1.6181714 1.6607671 1.6782193 1.6859635 1.7697555 1.7866202 1.8289328 1.8501646 1.9025722 1.9127099 1.9537807 1.9854779 1.9904856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40541 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446526 -3.2446517 -3.2397165 -3.2397122 -3.2142339 -3.2142262 -1.9876513 -1.9875663 -1.9837831 -1.9836559 -1.9834655 -1.9834572 -1.9815070 -1.9814144 -1.9779119 -1.9778268 -1.9776243 -1.9775761 -1.9771542 -1.9771092 -1.9767039 -1.9765898 -1.9746626 -1.9745013 -1.9732107 -1.9730685 -0.3885928 -0.3425903 -0.1295444 -0.1281953 0.1738349 0.2116441 0.3252636 0.3801301 0.4167989 0.4820143 0.5219639 0.5262458 0.5467334 0.5469389 0.6007809 0.6064629 0.6066571 0.6075443 0.7776363 0.8083274 0.8400381 0.8645303 0.8798564 0.9125109 1.1044931 1.1123406 1.2822456 1.2878084 1.3155045 1.3217031 1.4728317 1.4931864 1.5067549 1.5078858 1.5667259 1.6179835 1.6611021 1.6790360 1.6854034 1.7701673 1.7859739 1.8283322 1.8495145 1.9021331 1.9135566 1.9531123 1.9864092 1.9906813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40428 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446526 -3.2446517 -3.2397165 -3.2397122 -3.2142339 -3.2142261 -1.9876518 -1.9875658 -1.9837840 -1.9836551 -1.9834656 -1.9834570 -1.9815075 -1.9814139 -1.9779124 -1.9778262 -1.9776250 -1.9775755 -1.9771545 -1.9771086 -1.9767048 -1.9765894 -1.9746637 -1.9745004 -1.9732114 -1.9730675 -0.3888246 -0.3422806 -0.1295959 -0.1282195 0.1737110 0.2119686 0.3248418 0.3803337 0.4164494 0.4824047 0.5219086 0.5262262 0.5467287 0.5469369 0.6006886 0.6064679 0.6066643 0.6075632 0.7773880 0.8081192 0.8404868 0.8642587 0.8803425 0.9127953 1.1044479 1.1123843 1.2820966 1.2877625 1.3156833 1.3218194 1.4724299 1.4932887 1.5062753 1.5076575 1.5668610 1.6177963 1.6614381 1.6798473 1.6848433 1.7705776 1.7853292 1.8277350 1.8488656 1.9016821 1.9144040 1.9524449 1.9873415 1.9908841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40315 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397166 -3.2397122 -3.2142340 -3.2142261 -1.9876522 -1.9875653 -1.9837848 -1.9836542 -1.9834657 -1.9834569 -1.9815080 -1.9814134 -1.9779129 -1.9778256 -1.9776257 -1.9775749 -1.9771549 -1.9771080 -1.9767058 -1.9765890 -1.9746648 -1.9744995 -1.9732121 -1.9730665 -0.3890557 -0.3419706 -0.1296481 -0.1282440 0.1735883 0.2122941 0.3244196 0.3805360 0.4161003 0.4827942 0.5218532 0.5262059 0.5467240 0.5469349 0.6005954 0.6064730 0.6066714 0.6075823 0.7771410 0.8079139 0.8409373 0.8639875 0.8808283 0.9130796 1.1044028 1.1124279 1.2819471 1.2877161 1.3158647 1.3219343 1.4720151 1.4933902 1.5058070 1.5074308 1.5670002 1.6176097 1.6617751 1.6806533 1.6842832 1.7709863 1.7846863 1.8271414 1.8482180 1.9012198 1.9152521 1.9517785 1.9882749 1.9910932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40203 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397166 -3.2397122 -3.2142340 -3.2142260 -1.9876526 -1.9875648 -1.9837856 -1.9836534 -1.9834657 -1.9834567 -1.9815085 -1.9814129 -1.9779133 -1.9778249 -1.9776264 -1.9775743 -1.9771553 -1.9771074 -1.9767067 -1.9765887 -1.9746659 -1.9744987 -1.9732127 -1.9730655 -0.3892863 -0.3416602 -0.1297008 -0.1282687 0.1734667 0.2126207 0.3239970 0.3807369 0.4157517 0.4831828 0.5217976 0.5261847 0.5467192 0.5469328 0.6005013 0.6064782 0.6066784 0.6076015 0.7768952 0.8077116 0.8413898 0.8637167 0.8813138 0.9133636 1.1043579 1.1124715 1.2817970 1.2876691 1.3160485 1.3220477 1.4715871 1.4934909 1.5053503 1.5072059 1.5671431 1.6174237 1.6621132 1.6814537 1.6837233 1.7713934 1.7840450 1.8265514 1.8475717 1.9007463 1.9161008 1.9511131 1.9892094 1.9913081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40090 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397166 -3.2397121 -3.2142341 -3.2142260 -1.9876531 -1.9875643 -1.9837864 -1.9836525 -1.9834658 -1.9834566 -1.9815090 -1.9814124 -1.9779138 -1.9778243 -1.9776271 -1.9775737 -1.9771556 -1.9771068 -1.9767076 -1.9765883 -1.9746670 -1.9744978 -1.9732134 -1.9730645 -0.3895164 -0.3413495 -0.1297542 -0.1282936 0.1733462 0.2129485 0.3235740 0.3809364 0.4154035 0.4835704 0.5217419 0.5261628 0.5467144 0.5469307 0.6004062 0.6064835 0.6066855 0.6076209 0.7766507 0.8075124 0.8418440 0.8634461 0.8817990 0.9136474 1.1043130 1.1125149 1.2816465 1.2876216 1.3162348 1.3221596 1.4711458 1.4935906 1.5049056 1.5069829 1.5672896 1.6172384 1.6624522 1.6822485 1.6831634 1.7717989 1.7834055 1.8259651 1.8469267 1.9002621 1.9169503 1.9504487 1.9901448 1.9915281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39977 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397167 -3.2397121 -3.2142341 -3.2142260 -1.9876535 -1.9875638 -1.9837872 -1.9836516 -1.9834659 -1.9834564 -1.9815095 -1.9814120 -1.9779143 -1.9778237 -1.9776278 -1.9775731 -1.9771560 -1.9771061 -1.9767086 -1.9765880 -1.9746681 -1.9744969 -1.9732140 -1.9730635 -0.3897458 -0.3410385 -0.1298083 -0.1283188 0.1732269 0.2132773 0.3231506 0.3811345 0.4150558 0.4839570 0.5216859 0.5261401 0.5467096 0.5469285 0.6003102 0.6064889 0.6066925 0.6076404 0.7764075 0.8073163 0.8423000 0.8631759 0.8822838 0.9139310 1.1042682 1.1125583 1.2814954 1.2875735 1.3164235 1.3222700 1.4706914 1.4936892 1.5044731 1.5067619 1.5674395 1.6170537 1.6627922 1.6826037 1.6830375 1.7722027 1.7827677 1.8253826 1.8462830 1.8997676 1.9178005 1.9497853 1.9910813 1.9917526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39865 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446517 -3.2397167 -3.2397121 -3.2142342 -3.2142259 -1.9876539 -1.9875633 -1.9837880 -1.9836508 -1.9834659 -1.9834563 -1.9815100 -1.9814115 -1.9779148 -1.9778231 -1.9776285 -1.9775725 -1.9771564 -1.9771055 -1.9767095 -1.9765876 -1.9746692 -1.9744960 -1.9732147 -1.9730625 -0.3899747 -0.3407271 -0.1298629 -0.1283442 0.1731088 0.2136073 0.3227268 0.3813312 0.4147085 0.4843426 0.5216298 0.5261167 0.5467047 0.5469264 0.6002132 0.6064945 0.6066994 0.6076600 0.7761656 0.8071235 0.8427578 0.8629061 0.8827682 0.9142144 1.1042234 1.1126016 1.2813439 1.2875248 1.3166146 1.3223787 1.4702237 1.4937866 1.5040530 1.5065431 1.5675925 1.6168696 1.6631333 1.6820441 1.6838207 1.7726049 1.7821316 1.8248042 1.8456406 1.8992630 1.9186513 1.9491228 1.9919811 1.9920187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39752 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446526 -3.2446516 -3.2397167 -3.2397120 -3.2142342 -3.2142259 -1.9876543 -1.9875628 -1.9837888 -1.9836499 -1.9834660 -1.9834561 -1.9815105 -1.9814110 -1.9779153 -1.9778225 -1.9776292 -1.9775719 -1.9771567 -1.9771049 -1.9767105 -1.9765873 -1.9746703 -1.9744952 -1.9732153 -1.9730615 -0.3902031 -0.3404155 -0.1299182 -0.1283699 0.1729918 0.2139383 0.3223027 0.3815266 0.4143616 0.4847272 0.5215735 0.5260924 0.5466998 0.5469242 0.6001153 0.6065001 0.6067064 0.6076798 0.7759249 0.8069339 0.8432172 0.8626366 0.8832523 0.9144976 1.1041788 1.1126449 1.2811920 1.2874756 1.3168082 1.3224858 1.4697429 1.4938826 1.5036457 1.5063266 1.5677484 1.6166862 1.6634753 1.6814847 1.6845979 1.7730054 1.7814972 1.8242298 1.8449996 1.8987488 1.9195028 1.9484614 1.9922128 1.9929570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39640 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446526 -3.2446516 -3.2397167 -3.2397120 -3.2142343 -3.2142258 -1.9876548 -1.9875623 -1.9837896 -1.9836491 -1.9834661 -1.9834559 -1.9815110 -1.9814105 -1.9779158 -1.9778219 -1.9776299 -1.9775713 -1.9771571 -1.9771043 -1.9767114 -1.9765869 -1.9746714 -1.9744943 -1.9732160 -1.9730605 -0.3904309 -0.3401035 -0.1299741 -0.1283957 0.1728759 0.2142704 0.3218783 0.3817206 0.4140151 0.4851107 0.5215170 0.5260673 0.5466949 0.5469219 0.6000164 0.6065058 0.6067133 0.6076997 0.7756855 0.8067477 0.8436782 0.8623675 0.8837360 0.9147805 1.1041342 1.1126880 1.2810397 1.2874257 1.3170041 1.3225912 1.4692490 1.4939770 1.5032511 1.5061127 1.5679071 1.6165033 1.6638184 1.6809256 1.6853689 1.7734042 1.7808646 1.8236595 1.8443598 1.8982253 1.9203549 1.9478010 1.9924471 1.9938963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39527 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446526 -3.2446516 -3.2397168 -3.2397120 -3.2142343 -3.2142258 -1.9876552 -1.9875618 -1.9837905 -1.9836482 -1.9834661 -1.9834558 -1.9815115 -1.9814101 -1.9779162 -1.9778213 -1.9776307 -1.9775707 -1.9771574 -1.9771037 -1.9767123 -1.9765866 -1.9746725 -1.9744934 -1.9732166 -1.9730595 -0.3906581 -0.3397912 -0.1300307 -0.1284218 0.1727612 0.2146037 0.3214535 0.3819133 0.4136691 0.4854932 0.5214604 0.5260414 0.5466899 0.5469197 0.5999166 0.6065117 0.6067202 0.6077198 0.7754473 0.8065648 0.8441407 0.8620987 0.8842193 0.9150632 1.1040898 1.1127311 1.2808870 1.2873753 1.3172024 1.3226948 1.4687422 1.4940697 1.5028695 1.5059014 1.5680683 1.6163211 1.6641624 1.6803666 1.6861337 1.7738013 1.7802337 1.8230936 1.8437214 1.8976929 1.9212077 1.9471416 1.9926834 1.9948364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39414 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446526 -3.2446516 -3.2397168 -3.2397120 -3.2142344 -3.2142257 -1.9876556 -1.9875613 -1.9837913 -1.9836473 -1.9834662 -1.9834556 -1.9815120 -1.9814096 -1.9779167 -1.9778207 -1.9776314 -1.9775701 -1.9771578 -1.9771030 -1.9767133 -1.9765863 -1.9746736 -1.9744926 -1.9732173 -1.9730584 -0.3908848 -0.3394786 -0.1300879 -0.1284481 0.1726476 0.2149380 0.3210285 0.3821046 0.4133234 0.4858745 0.5214036 0.5260148 0.5466848 0.5469174 0.5998159 0.6065176 0.6067270 0.6077400 0.7752104 0.8063855 0.8446048 0.8618302 0.8847021 0.9153456 1.1040454 1.1127741 1.2807339 1.2873242 1.3174032 1.3227967 1.4682226 1.4941605 1.5025007 1.5056930 1.5682319 1.6161395 1.6645075 1.6798078 1.6868922 1.7741967 1.7796045 1.8225321 1.8430843 1.8971518 1.9220611 1.9464832 1.9929212 1.9957774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39302 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446527 -3.2446516 -3.2397168 -3.2397119 -3.2142344 -3.2142257 -1.9876561 -1.9875608 -1.9837921 -1.9836465 -1.9834663 -1.9834555 -1.9815125 -1.9814091 -1.9779172 -1.9778201 -1.9776321 -1.9775695 -1.9771581 -1.9771024 -1.9767142 -1.9765859 -1.9746747 -1.9744917 -1.9732179 -1.9730574 -0.3911109 -0.3391656 -0.1301457 -0.1284746 0.1725352 0.2152734 0.3206032 0.3822946 0.4129782 0.4862547 0.5213466 0.5259873 0.5466798 0.5469151 0.5997142 0.6065237 0.6067339 0.6077603 0.7749747 0.8062097 0.8450704 0.8615621 0.8851845 0.9156278 1.1040011 1.1128169 1.2805805 1.2872724 1.3176062 1.3228967 1.4676905 1.4942492 1.5021449 1.5054876 1.5683978 1.6159584 1.6648536 1.6792494 1.6876441 1.7745903 1.7789771 1.8219751 1.8424486 1.8966024 1.9229152 1.9458258 1.9931597 1.9967192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39189 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446527 -3.2446516 -3.2397169 -3.2397119 -3.2142344 -3.2142257 -1.9876565 -1.9875603 -1.9837929 -1.9836456 -1.9834663 -1.9834553 -1.9815129 -1.9814086 -1.9779177 -1.9778195 -1.9776328 -1.9775689 -1.9771584 -1.9771018 -1.9767152 -1.9765856 -1.9746758 -1.9744908 -1.9732185 -1.9730564 -0.3913364 -0.3388524 -0.1302042 -0.1285013 0.1724239 0.2156099 0.3201776 0.3824832 0.4126334 0.4866338 0.5212895 0.5259590 0.5466747 0.5469127 0.5996116 0.6065298 0.6067407 0.6077808 0.7747404 0.8060374 0.8455374 0.8612944 0.8856665 0.9159098 1.1039569 1.1128598 1.2804267 1.2872200 1.3178117 1.3229948 1.4671460 1.4943356 1.5018019 1.5052856 1.5685657 1.6157780 1.6652007 1.6786912 1.6883894 1.7749821 1.7783515 1.8214228 1.8418142 1.8960450 1.9237698 1.9451695 1.9933984 1.9976618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39077 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446527 -3.2446516 -3.2397169 -3.2397119 -3.2142345 -3.2142256 -1.9876569 -1.9875598 -1.9837937 -1.9836448 -1.9834664 -1.9834552 -1.9815134 -1.9814082 -1.9779182 -1.9778189 -1.9776335 -1.9775683 -1.9771588 -1.9771012 -1.9767161 -1.9765853 -1.9746769 -1.9744900 -1.9732191 -1.9730554 -0.3915614 -0.3385388 -0.1302633 -0.1285283 0.1723137 0.2159475 0.3197517 0.3826705 0.4122889 0.4870116 0.5212323 0.5259298 0.5466696 0.5469104 0.5995081 0.6065361 0.6067475 0.6078014 0.7745072 0.8058688 0.8460059 0.8610271 0.8861480 0.9161915 1.1039128 1.1129025 1.2802727 1.2871668 1.3180195 1.3230910 1.4665896 1.4944193 1.5014718 1.5050872 1.5687356 1.6155982 1.6655487 1.6781333 1.6891279 1.7753720 1.7777276 1.8208753 1.8411812 1.8954800 1.9246251 1.9445141 1.9936365 1.9986052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38964 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446516 -3.2397169 -3.2397118 -3.2142345 -3.2142256 -1.9876573 -1.9875593 -1.9837945 -1.9836439 -1.9834664 -1.9834550 -1.9815139 -1.9814077 -1.9779186 -1.9778183 -1.9776341 -1.9775677 -1.9771591 -1.9771005 -1.9767170 -1.9765849 -1.9746780 -1.9744891 -1.9732198 -1.9730544 -0.3917858 -0.3382249 -0.1303231 -0.1285554 0.1722047 0.2162862 0.3193257 0.3828565 0.4119449 0.4873883 0.5211748 0.5258999 0.5466644 0.5469080 0.5994036 0.6065424 0.6067544 0.6078222 0.7742753 0.8057039 0.8464758 0.8607601 0.8866290 0.9164730 1.1038688 1.1129451 1.2801183 1.2871130 1.3182296 1.3231851 1.4660214 1.4945002 1.5011543 1.5048926 1.5689072 1.6154189 1.6658978 1.6775758 1.6898594 1.7757601 1.7771055 1.8203327 1.8405495 1.8949076 1.9254809 1.9438598 1.9938737 1.9995494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38851 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397169 -3.2397118 -3.2142346 -3.2142255 -1.9876577 -1.9875588 -1.9837952 -1.9836430 -1.9834665 -1.9834548 -1.9815144 -1.9814072 -1.9779191 -1.9778177 -1.9776348 -1.9775671 -1.9771594 -1.9770999 -1.9767180 -1.9765846 -1.9746791 -1.9744882 -1.9732204 -1.9730534 -0.3920096 -0.3379108 -0.1303835 -0.1285828 0.1720967 0.2166259 0.3188994 0.3830412 0.4116013 0.4877637 0.5211173 0.5258691 0.5466592 0.5469056 0.5992983 0.6065489 0.6067612 0.6078431 0.7740447 0.8055427 0.8469470 0.8604935 0.8871095 0.9167542 1.1038249 1.1129876 1.2799637 1.2870584 1.3184420 1.3232772 1.4654419 1.4945780 1.5008494 1.5047022 1.5690805 1.6152403 1.6662479 1.6770186 1.6905839 1.7761464 1.7764852 1.8197951 1.8399191 1.8943282 1.9263374 1.9432066 1.9941091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38739 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397118 -3.2142346 -3.2142255 -1.9876582 -1.9875583 -1.9837960 -1.9836422 -1.9834665 -1.9834547 -1.9815149 -1.9814068 -1.9779196 -1.9778171 -1.9776355 -1.9775665 -1.9771597 -1.9770993 -1.9767189 -1.9765843 -1.9746802 -1.9744874 -1.9732210 -1.9730524 -0.3922329 -0.3375963 -0.1304445 -0.1286104 0.1719899 0.2169668 0.3184729 0.3832245 0.4112580 0.4881378 0.5210595 0.5258375 0.5466540 0.5469031 0.5991920 0.6065554 0.6067680 0.6078641 0.7738153 0.8053852 0.8474195 0.8602272 0.8875895 0.9170352 1.1037811 1.1130301 1.2798088 1.2870030 1.3186568 1.3233672 1.4648514 1.4946523 1.5005569 1.5045163 1.5692553 1.6150622 1.6665990 1.6764618 1.6913012 1.7758667 1.7765307 1.8192628 1.8392901 1.8937420 1.9271944 1.9425543 1.9943422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38626 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397118 -3.2142347 -3.2142254 -1.9876586 -1.9875578 -1.9837968 -1.9836413 -1.9834666 -1.9834545 -1.9815154 -1.9814063 -1.9779200 -1.9778165 -1.9776362 -1.9775659 -1.9771601 -1.9770986 -1.9767199 -1.9765840 -1.9746813 -1.9744865 -1.9732216 -1.9730514 -0.3924556 -0.3372815 -0.1305062 -0.1286382 0.1718843 0.2173087 0.3180462 0.3834066 0.4109151 0.4885107 0.5210017 0.5258050 0.5466487 0.5469007 0.5990848 0.6065621 0.6067748 0.6078852 0.7735871 0.8052316 0.8478933 0.8599613 0.8880690 0.9173159 1.1037373 1.1130725 1.2796536 1.2869469 1.3188738 1.3234550 1.4642502 1.4947228 1.5002765 1.5043352 1.5694314 1.6148847 1.6669511 1.6759053 1.6920112 1.7752499 1.7769130 1.8187358 1.8386624 1.8931493 1.9280520 1.9419031 1.9945725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38514 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397117 -3.2142347 -3.2142254 -1.9876590 -1.9875573 -1.9837976 -1.9836405 -1.9834667 -1.9834544 -1.9815159 -1.9814058 -1.9779205 -1.9778158 -1.9776369 -1.9775653 -1.9771604 -1.9770980 -1.9767208 -1.9765837 -1.9746824 -1.9744857 -1.9732222 -1.9730504 -0.3926777 -0.3369664 -0.1305686 -0.1286661 0.1717797 0.2176517 0.3176194 0.3835874 0.4105726 0.4888822 0.5209437 0.5257717 0.5466434 0.5468982 0.5989767 0.6065689 0.6067816 0.6079065 0.7733602 0.8050819 0.8483685 0.8596958 0.8885479 0.9175963 1.1036937 1.1131147 1.2794983 1.2868899 1.3190932 1.3235406 1.4636388 1.4947891 1.5000080 1.5041593 1.5696088 1.6147078 1.6673043 1.6753494 1.6927136 1.7746350 1.7772934 1.8182143 1.8380361 1.8925505 1.9289102 1.9412529 1.9947994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38401 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446527 -3.2446515 -3.2397170 -3.2397117 -3.2142348 -3.2142254 -1.9876594 -1.9875568 -1.9837984 -1.9836396 -1.9834667 -1.9834542 -1.9815164 -1.9814053 -1.9779210 -1.9778152 -1.9776376 -1.9775647 -1.9771607 -1.9770974 -1.9767217 -1.9765834 -1.9746835 -1.9744848 -1.9732228 -1.9730494 -0.3928993 -0.3366511 -0.1306316 -0.1286943 0.1716763 0.2179957 0.3171924 0.3837668 0.4102305 0.4892524 0.5208855 0.5257375 0.5466380 0.5468956 0.5988678 0.6065757 0.6067884 0.6079279 0.7731345 0.8049360 0.8488448 0.8594307 0.8890263 0.9178764 1.1036502 1.1131569 1.2793427 1.2868322 1.3193148 1.3236240 1.4630176 1.4948508 1.4997512 1.5039889 1.5697874 1.6145314 1.6676584 1.6747939 1.6934084 1.7740218 1.7776717 1.8176985 1.8374112 1.8919458 1.9297689 1.9406038 1.9950222 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38288 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446527 -3.2446515 -3.2397171 -3.2397117 -3.2142348 -3.2142253 -1.9876598 -1.9875563 -1.9837992 -1.9836387 -1.9834668 -1.9834540 -1.9815168 -1.9814049 -1.9779214 -1.9778146 -1.9776383 -1.9775641 -1.9771610 -1.9770967 -1.9767227 -1.9765831 -1.9746846 -1.9744839 -1.9732234 -1.9730484 -0.3931202 -0.3363354 -0.1306952 -0.1287227 0.1715739 0.2183409 0.3167653 0.3839450 0.4098888 0.4896212 0.5208273 0.5257025 0.5466327 0.5468931 0.5987579 0.6065827 0.6067952 0.6079495 0.7729101 0.8047941 0.8493224 0.8591660 0.8895041 0.9181563 1.1036068 1.1131990 1.2791869 1.2867735 1.3195387 1.3237050 1.4623871 1.4949076 1.4995058 1.5038246 1.5699669 1.6143556 1.6680135 1.6742388 1.6940954 1.7734105 1.7780480 1.8171884 1.8367876 1.8913354 1.9306281 1.9399557 1.9952405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38176 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446527 -3.2446515 -3.2397171 -3.2397116 -3.2142349 -3.2142253 -1.9876602 -1.9875558 -1.9838000 -1.9836379 -1.9834668 -1.9834539 -1.9815173 -1.9814044 -1.9779219 -1.9778140 -1.9776390 -1.9775635 -1.9771613 -1.9770961 -1.9767236 -1.9765828 -1.9746857 -1.9744831 -1.9732240 -1.9730474 -0.3933406 -0.3360194 -0.1307595 -0.1287512 0.1714727 0.2186871 0.3163380 0.3841219 0.4095474 0.4899886 0.5207689 0.5256666 0.5466272 0.5468905 0.5986472 0.6065897 0.6068020 0.6079712 0.7726869 0.8046562 0.8498012 0.8589016 0.8899813 0.9184359 1.1035635 1.1132410 1.2790310 1.2867140 1.3197649 1.3237836 1.4617476 1.4949590 1.4992716 1.5036667 1.5701474 1.6141804 1.6683697 1.6736843 1.6947745 1.7728010 1.7784221 1.8166842 1.8361653 1.8907197 1.9314879 1.9393087 1.9954536 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38063 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252555 -3.2446555 -3.2446516 -3.2397179 -3.2397118 -3.2142349 -3.2142290 -1.9876628 -1.9875553 -1.9838071 -1.9836418 -1.9834676 -1.9834537 -1.9815379 -1.9814075 -1.9779241 -1.9778859 -1.9776496 -1.9775650 -1.9771687 -1.9770956 -1.9767248 -1.9765825 -1.9746880 -1.9745274 -1.9732246 -1.9730464 -0.3935605 -0.3357035 -0.1308245 -0.1287801 0.1713724 0.2190337 0.3159106 0.3842934 0.4092050 0.4903544 0.5207103 0.5256278 0.5466181 0.5468761 0.5985293 0.6065720 0.6068085 0.6079927 0.7724620 0.8045137 0.8502811 0.8586374 0.8904575 0.9187117 1.1035178 1.1132828 1.2788748 1.2866535 1.3199921 1.3238598 1.4610996 1.4950046 1.4990460 1.5035155 1.5703286 1.6139997 1.6687267 1.6731298 1.6954453 1.7721843 1.7787874 1.8161861 1.8355444 1.8900983 1.9323481 1.9386627 1.9956555 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37950 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397118 -3.2142349 -3.2142289 -1.9876632 -1.9875548 -1.9838079 -1.9836410 -1.9834677 -1.9834536 -1.9815383 -1.9814070 -1.9779246 -1.9778854 -1.9776503 -1.9775644 -1.9771691 -1.9770949 -1.9767257 -1.9765822 -1.9746891 -1.9745266 -1.9732252 -1.9730454 -0.3937798 -0.3353869 -0.1308901 -0.1288091 0.1712734 0.2193821 0.3154831 0.3844678 0.4088643 0.4907189 0.5206517 0.5255902 0.5466126 0.5468734 0.5984169 0.6065792 0.6068153 0.6080147 0.7722412 0.8043838 0.8507622 0.8583739 0.8909335 0.9189907 1.1034747 1.1133246 1.2787186 1.2865922 1.3202228 1.3239335 1.4604436 1.4950438 1.4988331 1.5033719 1.5705105 1.6138255 1.6690848 1.6725764 1.6961079 1.7715785 1.7791572 1.8156943 1.8349248 1.8894726 1.9332089 1.9380178 1.9958568 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37838 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397117 -3.2142350 -3.2142289 -1.9876636 -1.9875543 -1.9838087 -1.9836402 -1.9834677 -1.9834534 -1.9815388 -1.9814066 -1.9779250 -1.9778849 -1.9776510 -1.9775638 -1.9771694 -1.9770943 -1.9767267 -1.9765819 -1.9746902 -1.9745258 -1.9732258 -1.9730444 -0.3939984 -0.3350701 -0.1309564 -0.1288382 0.1711754 0.2197315 0.3150556 0.3846409 0.4085240 0.4910819 0.5205929 0.5255517 0.5466070 0.5468707 0.5983036 0.6065865 0.6068222 0.6080368 0.7720216 0.8042581 0.8512445 0.8581107 0.8914088 0.9192695 1.1034317 1.1133663 1.2785622 1.2865300 1.3204557 1.3240046 1.4597801 1.4950762 1.4986305 1.5032361 1.5706931 1.6136519 1.6694440 1.6720235 1.6967621 1.7709745 1.7795248 1.8152090 1.8343066 1.8888422 1.9340702 1.9373739 1.9960514 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 75 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)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37725 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397117 -3.2142350 -3.2142289 -1.9876641 -1.9875538 -1.9838095 -1.9836394 -1.9834678 -1.9834532 -1.9815393 -1.9814061 -1.9779255 -1.9778845 -1.9776517 -1.9775633 -1.9771697 -1.9770937 -1.9767276 -1.9765816 -1.9746912 -1.9745250 -1.9732264 -1.9730434 -0.3942166 -0.3347530 -0.1310233 -0.1288675 0.1710786 0.2200819 0.3146281 0.3848127 0.4081840 0.4914433 0.5205340 0.5255124 0.5466015 0.5468680 0.5981894 0.6065939 0.6068290 0.6080590 0.7718033 0.8041365 0.8517279 0.8578479 0.8918836 0.9195479 1.1033888 1.1134080 1.2784057 1.2864667 1.3206909 1.3240732 1.4591094 1.4951014 1.4984379 1.5031087 1.5708761 1.6134788 1.6698042 1.6714713 1.6974078 1.7703723 1.7798900 1.8147303 1.8336897 1.8882075 1.9349320 1.9367311 1.9962388 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37613 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252555 -3.2446555 -3.2446515 -3.2397180 -3.2397117 -3.2142351 -3.2142288 -1.9876645 -1.9875533 -1.9838103 -1.9836386 -1.9834678 -1.9834531 -1.9815398 -1.9814056 -1.9779259 -1.9778840 -1.9776524 -1.9775627 -1.9771700 -1.9770930 -1.9767286 -1.9765814 -1.9746923 -1.9745243 -1.9732269 -1.9730424 -0.3944341 -0.3344356 -0.1310908 -0.1288970 0.1709829 0.2204335 0.3142005 0.3849833 0.4078444 0.4918033 0.5204750 0.5254722 0.5465959 0.5468652 0.5980744 0.6066013 0.6068359 0.6080813 0.7715862 0.8040190 0.8522124 0.8575855 0.8923577 0.9198261 1.1033460 1.1134495 1.2782491 1.2864024 1.3209283 1.3241390 1.4584322 1.4951188 1.4982548 1.5029900 1.5710595 1.6133063 1.6701653 1.6709197 1.6980446 1.7697721 1.7802529 1.8142583 1.8330742 1.8875685 1.9357942 1.9360894 1.9964186 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37500 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252554 -3.2446555 -3.2446515 -3.2397181 -3.2397117 -3.2142351 -3.2142288 -1.9876649 -1.9875528 -1.9838111 -1.9836377 -1.9834679 -1.9834529 -1.9815403 -1.9814052 -1.9779263 -1.9778835 -1.9776531 -1.9775621 -1.9771703 -1.9770924 -1.9767295 -1.9765811 -1.9746934 -1.9745235 -1.9732275 -1.9730414 -0.3946510 -0.3341179 -0.1311590 -0.1289266 0.1708883 0.2207861 0.3137729 0.3851527 0.4075052 0.4921616 0.5204159 0.5254311 0.5465903 0.5468625 0.5979586 0.6066089 0.6068428 0.6081038 0.7713703 0.8039057 0.8526979 0.8573236 0.8928311 0.9201039 1.1033033 1.1134910 1.2780924 1.2863371 1.3211679 1.3242021 1.4577487 1.4951280 1.4980811 1.5028807 1.5712432 1.6131343 1.6703687 1.6705275 1.6986725 1.7691736 1.7806134 1.8137934 1.8324600 1.8869257 1.9354487 1.9366569 1.9965904 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 75 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)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37387 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252554 -3.2446555 -3.2446515 -3.2397181 -3.2397116 -3.2142352 -3.2142287 -1.9876653 -1.9875523 -1.9838119 -1.9836369 -1.9834679 -1.9834527 -1.9815408 -1.9814047 -1.9779268 -1.9778830 -1.9776539 -1.9775616 -1.9771706 -1.9770917 -1.9767304 -1.9765808 -1.9746945 -1.9745227 -1.9732281 -1.9730404 -0.3948674 -0.3338000 -0.1312279 -0.1289565 0.1707947 0.2211397 0.3133453 0.3853208 0.4071662 0.4925183 0.5203566 0.5253891 0.5465846 0.5468597 0.5978420 0.6066166 0.6068498 0.6081264 0.7711556 0.8037967 0.8531845 0.8570620 0.8933038 0.9203814 1.1032607 1.1135323 1.2779356 1.2862708 1.3214098 1.3242625 1.4570596 1.4951287 1.4979164 1.5027810 1.5714272 1.6129628 1.6698185 1.6708907 1.6992914 1.7685771 1.7809714 1.8133355 1.8318472 1.8862790 1.9348091 1.9375200 1.9967537 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37275 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252554 -3.2446556 -3.2446515 -3.2397181 -3.2397116 -3.2142352 -3.2142287 -1.9876657 -1.9875518 -1.9838127 -1.9836361 -1.9834680 -1.9834526 -1.9815413 -1.9814042 -1.9779272 -1.9778825 -1.9776546 -1.9775610 -1.9771709 -1.9770911 -1.9767314 -1.9765805 -1.9746956 -1.9745219 -1.9732287 -1.9730394 -0.3950832 -0.3334817 -0.1312974 -0.1289865 0.1707023 0.2214944 0.3129176 0.3854877 0.4068276 0.4928734 0.5202973 0.5253462 0.5465789 0.5468569 0.5977245 0.6066243 0.6068567 0.6081491 0.7709421 0.8036919 0.8536722 0.8568008 0.8937758 0.9206587 1.1032182 1.1135736 1.2777788 1.2862033 1.3216538 1.3243200 1.4563651 1.4951203 1.4977604 1.5026913 1.5716113 1.6127918 1.6692690 1.6712549 1.6999009 1.7679824 1.7813270 1.8128851 1.8312356 1.8856288 1.9341706 1.9383836 1.9969081 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37162 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252554 -3.2446556 -3.2446515 -3.2397182 -3.2397116 -3.2142352 -3.2142287 -1.9876662 -1.9875513 -1.9838135 -1.9836353 -1.9834680 -1.9834524 -1.9815418 -1.9814038 -1.9779277 -1.9778820 -1.9776553 -1.9775604 -1.9771712 -1.9770905 -1.9767323 -1.9765803 -1.9746967 -1.9745211 -1.9732292 -1.9730384 -0.3952984 -0.3331632 -0.1313676 -0.1290167 0.1706109 0.2218502 0.3124901 0.3856534 0.4064893 0.4932268 0.5202379 0.5253025 0.5465732 0.5468540 0.5976063 0.6066322 0.6068637 0.6081719 0.7707298 0.8035913 0.8541609 0.8565400 0.8942471 0.9209356 1.1031758 1.1136148 1.2776219 1.2861347 1.3219001 1.3243745 1.4556658 1.4951027 1.4976128 1.5026121 1.5717954 1.6126213 1.6687202 1.6716201 1.7005010 1.7673896 1.7816799 1.8124421 1.8306254 1.8849753 1.9335332 1.9392476 1.9970533 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37050 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252554 -3.2446556 -3.2446514 -3.2397182 -3.2397115 -3.2142353 -3.2142286 -1.9876666 -1.9875508 -1.9838143 -1.9836345 -1.9834681 -1.9834522 -1.9815422 -1.9814033 -1.9779281 -1.9778816 -1.9776560 -1.9775598 -1.9771715 -1.9770898 -1.9767333 -1.9765800 -1.9746977 -1.9745203 -1.9732298 -1.9730373 -0.3955131 -0.3328445 -0.1314385 -0.1290470 0.1705206 0.2222070 0.3120625 0.3858179 0.4061514 0.4935785 0.5201783 0.5252579 0.5465674 0.5468512 0.5974873 0.6066401 0.6068707 0.6081949 0.7705187 0.8034951 0.8546506 0.8562797 0.8947177 0.9212122 1.1031336 1.1136559 1.2774649 1.2860649 1.3221486 1.3244261 1.4549622 1.4950755 1.4974734 1.5025435 1.5719795 1.6124514 1.6681722 1.6719863 1.7010915 1.7667987 1.7820301 1.8120069 1.8300165 1.8843187 1.9328968 1.9401120 1.9971889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36937 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397178 -3.2397112 -3.2142352 -3.2142280 -1.9876666 -1.9875498 -1.9838116 -1.9836253 -1.9834604 -1.9834514 -1.9815420 -1.9813989 -1.9779256 -1.9778761 -1.9776316 -1.9775501 -1.9771673 -1.9770829 -1.9767331 -1.9765781 -1.9746987 -1.9745195 -1.9732279 -1.9729673 -0.3957271 -0.3325254 -0.1315100 -0.1290775 0.1704314 0.2225649 0.3116351 0.3859818 0.4058144 0.4939292 0.5201200 0.5252124 0.5465647 0.5468525 0.5973708 0.6066519 0.6068788 0.6082184 0.7703137 0.8034050 0.8551414 0.8560199 0.8951876 0.9214901 1.1030915 1.1136979 1.2773081 1.2859940 1.3223997 1.3244747 1.4542546 1.4950394 1.4973419 1.5024857 1.5721636 1.6122830 1.6676253 1.6723544 1.7016725 1.7662127 1.7823783 1.8115841 1.8294104 1.8836592 1.9322625 1.9409792 1.9973181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36824 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397178 -3.2397112 -3.2142353 -3.2142279 -1.9876670 -1.9875493 -1.9838124 -1.9836245 -1.9834605 -1.9834512 -1.9815424 -1.9813985 -1.9779261 -1.9778756 -1.9776323 -1.9775496 -1.9771676 -1.9770823 -1.9767340 -1.9765779 -1.9746998 -1.9745187 -1.9732284 -1.9729664 -0.3959406 -0.3322061 -0.1315821 -0.1291082 0.1703432 0.2229238 0.3112077 0.3861439 0.4054771 0.4942774 0.5200602 0.5251660 0.5465588 0.5468496 0.5972503 0.6066600 0.6068859 0.6082416 0.7701050 0.8033175 0.8556330 0.8557604 0.8956567 0.9217661 1.1030495 1.1137388 1.2771511 1.2859218 1.3226526 1.3245201 1.4535434 1.4949927 1.4972178 1.5024388 1.5723474 1.6121141 1.6670790 1.6727226 1.7022432 1.7656256 1.7827230 1.8111650 1.8288041 1.8829968 1.9316283 1.9418443 1.9974336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36712 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397178 -3.2397111 -3.2142353 -3.2142279 -1.9876674 -1.9875488 -1.9838132 -1.9836238 -1.9834605 -1.9834510 -1.9815429 -1.9813980 -1.9779266 -1.9778751 -1.9776330 -1.9775490 -1.9771678 -1.9770816 -1.9767350 -1.9765776 -1.9747009 -1.9745179 -1.9732290 -1.9729656 -0.3961535 -0.3318866 -0.1316549 -0.1291390 0.1702561 0.2232837 0.3107804 0.3863047 0.4051401 0.4946237 0.5200004 0.5251188 0.5465530 0.5468467 0.5971289 0.6066681 0.6068930 0.6082650 0.7698975 0.8032344 0.8555013 0.8561257 0.8961251 0.9220417 1.1030076 1.1137796 1.2769941 1.2858483 1.3229076 1.3245624 1.4528292 1.4949360 1.4971011 1.5024029 1.5725309 1.6119456 1.6665335 1.6730918 1.7028037 1.7650403 1.7830648 1.8107543 1.8281992 1.8823319 1.9309952 1.9427098 1.9975387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36599 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446551 -3.2446514 -3.2397179 -3.2397111 -3.2142354 -3.2142279 -1.9876678 -1.9875483 -1.9838140 -1.9836230 -1.9834606 -1.9834509 -1.9815434 -1.9813976 -1.9779270 -1.9778747 -1.9776338 -1.9775485 -1.9771681 -1.9770810 -1.9767359 -1.9765774 -1.9747020 -1.9745172 -1.9732295 -1.9729648 -0.3963658 -0.3315668 -0.1317284 -0.1291700 0.1701701 0.2236447 0.3103532 0.3864644 0.4048034 0.4949683 0.5199405 0.5250707 0.5465471 0.5468437 0.5970069 0.6066764 0.6069001 0.6082884 0.7696912 0.8031556 0.8552426 0.8566193 0.8965927 0.9223170 1.1029658 1.1138203 1.2768371 1.2857736 1.3231647 1.3246014 1.4521122 1.4948697 1.4969913 1.5023779 1.5727141 1.6117776 1.6659890 1.6734621 1.7033539 1.7644571 1.7834036 1.8103521 1.8275955 1.8816646 1.9303632 1.9435757 1.9976330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36486 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446552 -3.2446514 -3.2397179 -3.2397111 -3.2142354 -3.2142278 -1.9876683 -1.9875478 -1.9838148 -1.9836222 -1.9834606 -1.9834507 -1.9815439 -1.9813971 -1.9779274 -1.9778742 -1.9776345 -1.9775479 -1.9771683 -1.9770803 -1.9767369 -1.9765771 -1.9747031 -1.9745164 -1.9732300 -1.9729640 -0.3965775 -0.3312467 -0.1318026 -0.1292012 0.1700851 0.2240067 0.3099261 0.3866229 0.4044671 0.4953109 0.5198805 0.5250217 0.5465412 0.5468407 0.5968841 0.6066848 0.6069073 0.6083120 0.7694861 0.8030814 0.8549843 0.8571138 0.8970594 0.9225920 1.1029241 1.1138608 1.2766802 1.2856975 1.3234241 1.3246371 1.4513929 1.4947937 1.4968883 1.5023636 1.5728969 1.6116101 1.6654454 1.6738333 1.7038937 1.7638757 1.7837394 1.8099587 1.8269931 1.8809951 1.9297323 1.9444418 1.9977166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36374 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252553 -3.2446552 -3.2446514 -3.2397179 -3.2397111 -3.2142355 -3.2142278 -1.9876687 -1.9875473 -1.9838156 -1.9836214 -1.9834607 -1.9834505 -1.9815443 -1.9813967 -1.9779279 -1.9778737 -1.9776352 -1.9775474 -1.9771686 -1.9770797 -1.9767378 -1.9765769 -1.9747041 -1.9745156 -1.9732306 -1.9729632 -0.3967886 -0.3309263 -0.1318774 -0.1292325 0.1700012 0.2243698 0.3094991 0.3867802 0.4041310 0.4956516 0.5198204 0.5249718 0.5465352 0.5468377 0.5967606 0.6066932 0.6069145 0.6083357 0.7692821 0.8030116 0.8547265 0.8576092 0.8975254 0.9228666 1.1028825 1.1139013 1.2765232 1.2856200 1.3236856 1.3246695 1.4506717 1.4947083 1.4967918 1.5023597 1.5730792 1.6114431 1.6649027 1.6742055 1.7044227 1.7632963 1.7840720 1.8095743 1.8263920 1.8803235 1.9291025 1.9453083 1.9977891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36261 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252553 -3.2446552 -3.2446514 -3.2397179 -3.2397110 -3.2142355 -3.2142277 -1.9876691 -1.9875468 -1.9838164 -1.9836207 -1.9834607 -1.9834504 -1.9815448 -1.9813962 -1.9779283 -1.9778733 -1.9776360 -1.9775468 -1.9771688 -1.9770791 -1.9767387 -1.9765767 -1.9747052 -1.9745148 -1.9732311 -1.9729624 -0.3969992 -0.3306058 -0.1319529 -0.1292640 0.1699184 0.2247339 0.3090724 0.3869364 0.4037952 0.4959904 0.5197602 0.5249211 0.5465292 0.5468347 0.5966363 0.6067017 0.6069217 0.6083596 0.7690793 0.8029463 0.8544691 0.8581055 0.8979906 0.9231409 1.1028411 1.1139417 1.2763663 1.2855411 1.3239493 1.3246985 1.4499489 1.4946139 1.4967016 1.5023660 1.5732609 1.6112766 1.6643611 1.6745788 1.7049409 1.7627188 1.7844013 1.8091991 1.8257922 1.8796500 1.9284738 1.9461751 1.9978504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 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 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36149 0.00000 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446552 -3.2446514 -3.2397180 -3.2397110 -3.2142355 -3.2142277 -1.9876695 -1.9875463 -1.9838172 -1.9836199 -1.9834608 -1.9834502 -1.9815453 -1.9813958 -1.9779288 -1.9778728 -1.9776367 -1.9775463 -1.9771691 -1.9770784 -1.9767397 -1.9765765 -1.9747063 -1.9745140 -1.9732316 -1.9729616 -0.3972092 -0.3302849 -0.1320290 -0.1292956 0.1698366 0.2250990 0.3086457 0.3870914 0.4034598 0.4963272 0.5197000 0.5248695 0.5465232 0.5468316 0.5965115 0.6067103 0.6069290 0.6083835 0.7688777 0.8028854 0.8542122 0.8586028 0.8984550 0.9234148 1.1027998 1.1139820 1.2762095 1.2854607 1.3242151 1.3247239 1.4492249 1.4945108 1.4966174 1.5023822 1.5734420 1.6111105 1.6638205 1.6749531 1.7054480 1.7621432 1.7847272 1.8088335 1.8251937 1.8789748 1.9278463 1.9470421 1.9979004 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) : 0.1 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 15 680 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36036 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397183 -3.2397110 -3.2142358 -3.2142278 -1.9876718 -1.9875459 -1.9838291 -1.9836260 -1.9834708 -1.9834508 -1.9815475 -1.9814010 -1.9779305 -1.9778744 -1.9776377 -1.9775458 -1.9771697 -1.9770789 -1.9767532 -1.9766075 -1.9747129 -1.9745190 -1.9732345 -1.9729782 -0.3974186 -0.3299638 -0.1321060 -0.1293274 0.1697557 0.2254651 0.3082192 0.3872451 0.4031246 0.4966605 0.5196367 0.5248168 0.5465171 0.5468280 0.5963837 0.6067185 0.6069359 0.6084071 0.7686770 0.8028292 0.8539554 0.8590974 0.8989184 0.9236882 1.1027581 1.1140222 1.2760526 1.2853787 1.3244830 1.3247458 1.4484983 1.4943961 1.4965391 1.5024070 1.5736223 1.6109438 1.6632798 1.6753279 1.7059439 1.7615689 1.7850496 1.8084759 1.8245961 1.8782978 1.9272177 1.9479093 1.9979345 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35923 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397183 -3.2397110 -3.2142359 -3.2142277 -1.9876722 -1.9875454 -1.9838299 -1.9836252 -1.9834708 -1.9834506 -1.9815479 -1.9814006 -1.9779309 -1.9778739 -1.9776384 -1.9775453 -1.9771699 -1.9770782 -1.9767542 -1.9766073 -1.9747140 -1.9745182 -1.9732350 -1.9729774 -0.3976273 -0.3296425 -0.1321835 -0.1293593 0.1696760 0.2258323 0.3077930 0.3873978 0.4027897 0.4969931 0.5195763 0.5247635 0.5465111 0.5468249 0.5962575 0.6067273 0.6069433 0.6084313 0.7684777 0.8027774 0.8536993 0.8595963 0.8993811 0.9239614 1.1027170 1.1140623 1.2758959 1.2852953 1.3247532 1.3247640 1.4477730 1.4942769 1.4964663 1.5024415 1.5738020 1.6107787 1.6627413 1.6757042 1.7064285 1.7609973 1.7853684 1.8081299 1.8240001 1.8776195 1.9265924 1.9487769 1.9979618 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35811 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397184 -3.2397109 -3.2142359 -3.2142277 -1.9876726 -1.9875449 -1.9838308 -1.9836245 -1.9834709 -1.9834505 -1.9815484 -1.9814001 -1.9779313 -1.9778735 -1.9776391 -1.9775447 -1.9771701 -1.9770776 -1.9767551 -1.9766071 -1.9747151 -1.9745175 -1.9732356 -1.9729766 -0.3978355 -0.3293209 -0.1322616 -0.1293913 0.1695973 0.2262005 0.3073670 0.3875494 0.4024551 0.4973237 0.5195158 0.5247093 0.5465050 0.5468218 0.5961306 0.6067362 0.6069507 0.6084556 0.7682796 0.8027303 0.8534437 0.8600961 0.8998429 0.9242343 1.1026761 1.1141023 1.2757392 1.2852103 1.3247786 1.3250254 1.4470476 1.4941504 1.4963990 1.5024844 1.5739808 1.6106140 1.6622040 1.6760815 1.7069014 1.7604276 1.7856835 1.8077941 1.8234053 1.8769400 1.9259682 1.9496446 1.9979777 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) : 0.1 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 15 680 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35698 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252552 -3.2446553 -3.2446513 -3.2397184 -3.2397109 -3.2142360 -3.2142277 -1.9876730 -1.9875444 -1.9838316 -1.9836237 -1.9834709 -1.9834503 -1.9815488 -1.9813997 -1.9779318 -1.9778730 -1.9776399 -1.9775442 -1.9771703 -1.9770769 -1.9767561 -1.9766069 -1.9747162 -1.9745167 -1.9732361 -1.9729757 -0.3980432 -0.3289991 -0.1323404 -0.1294235 0.1695197 0.2265698 0.3069412 0.3876998 0.4021208 0.4976521 0.5194553 0.5246543 0.5464988 0.5468187 0.5960031 0.6067451 0.6069582 0.6084800 0.7680827 0.8026877 0.8531885 0.8605968 0.9003039 0.9245068 1.1026353 1.1141422 1.2755827 1.2851236 1.3247895 1.3252998 1.4463224 1.4940169 1.4963369 1.5025354 1.5741588 1.6104497 1.6616678 1.6764598 1.7073626 1.7598599 1.7859947 1.8074688 1.8228118 1.8762593 1.9253451 1.9505126 1.9979821 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) : 0.1 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 15 680 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35586 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252552 -3.2446554 -3.2446513 -3.2397184 -3.2397109 -3.2142360 -3.2142276 -1.9876734 -1.9875439 -1.9838324 -1.9836230 -1.9834710 -1.9834501 -1.9815493 -1.9813992 -1.9779322 -1.9778725 -1.9776406 -1.9775436 -1.9771706 -1.9770763 -1.9767571 -1.9766068 -1.9747173 -1.9745160 -1.9732366 -1.9729749 -0.3982502 -0.3286771 -0.1324199 -0.1294559 0.1694431 0.2269400 0.3065156 0.3878490 0.4017868 0.4979783 0.5193947 0.5245985 0.5464927 0.5468155 0.5958750 0.6067541 0.6069657 0.6085046 0.7678869 0.8026497 0.8529337 0.8610983 0.9007639 0.9247789 1.1025946 1.1141820 1.2754262 1.2850353 1.3247965 1.3255763 1.4455978 1.4938770 1.4962798 1.5025939 1.5743357 1.6102859 1.6611329 1.6768390 1.7078119 1.7592942 1.7863019 1.8071542 1.8222195 1.8755776 1.9247231 1.9513807 1.9979752 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35473 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446513 -3.2397185 -3.2397109 -3.2142360 -3.2142276 -1.9876738 -1.9875434 -1.9838332 -1.9836222 -1.9834710 -1.9834500 -1.9815498 -1.9813988 -1.9779327 -1.9778721 -1.9776413 -1.9775431 -1.9771708 -1.9770757 -1.9767580 -1.9766066 -1.9747184 -1.9745153 -1.9732371 -1.9729741 -0.3984566 -0.3283548 -0.1325000 -0.1294883 0.1693675 0.2273113 0.3060903 0.3879972 0.4014531 0.4983023 0.5193340 0.5245419 0.5464865 0.5468123 0.5957463 0.6067632 0.6069732 0.6085292 0.7676923 0.8026164 0.8526794 0.8616005 0.9012231 0.9250507 1.1025541 1.1142216 1.2752699 1.2849453 1.3247996 1.3258549 1.4448740 1.4937312 1.4962275 1.5026596 1.5745117 1.6101225 1.6605992 1.6772193 1.7082491 1.7587304 1.7866050 1.8068506 1.8216284 1.8748950 1.9241022 1.9522491 1.9979569 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35360 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446513 -3.2397185 -3.2397108 -3.2142361 -3.2142275 -1.9876742 -1.9875428 -1.9838340 -1.9836215 -1.9834711 -1.9834498 -1.9815502 -1.9813983 -1.9779331 -1.9778716 -1.9776420 -1.9775425 -1.9771710 -1.9770750 -1.9767590 -1.9766064 -1.9747195 -1.9745145 -1.9732376 -1.9729733 -0.3986625 -0.3280323 -0.1325809 -0.1295209 0.1692930 0.2276836 0.3056653 0.3881442 0.4011196 0.4986240 0.5192733 0.5244844 0.5464803 0.5468092 0.5956171 0.6067724 0.6069808 0.6085540 0.7674988 0.8025877 0.8524256 0.8621036 0.9016813 0.9253221 1.1025136 1.1142612 1.2751136 1.2848535 1.3247988 1.3261357 1.4441514 1.4935798 1.4961799 1.5027319 1.5746866 1.6099596 1.6600667 1.6776006 1.7086741 1.7581687 1.7869038 1.8065583 1.8210385 1.8742117 1.9234825 1.9531175 1.9979274 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35248 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446513 -3.2397185 -3.2397108 -3.2142361 -3.2142275 -1.9876746 -1.9875423 -1.9838348 -1.9836207 -1.9834711 -1.9834496 -1.9815507 -1.9813979 -1.9779335 -1.9778711 -1.9776427 -1.9775420 -1.9771712 -1.9770744 -1.9767599 -1.9766062 -1.9747206 -1.9745138 -1.9732381 -1.9729725 -0.3988677 -0.3277095 -0.1326623 -0.1295537 0.1692194 0.2280569 0.3052406 0.3882902 0.4007865 0.4989433 0.5192125 0.5244262 0.5464740 0.5468059 0.5954873 0.6067816 0.6069884 0.6085789 0.7673065 0.8025637 0.8521722 0.8626075 0.9021387 0.9255931 1.1024733 1.1143007 1.2749575 1.2847599 1.3247940 1.3264186 1.4434302 1.4934234 1.4961367 1.5028104 1.5748604 1.6097971 1.6595356 1.6779829 1.7090866 1.7576089 1.7871981 1.8062775 1.8204498 1.8735278 1.9228639 1.9539860 1.9978868 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35135 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446512 -3.2397185 -3.2397108 -3.2142362 -3.2142275 -1.9876750 -1.9875418 -1.9838356 -1.9836200 -1.9834712 -1.9834495 -1.9815511 -1.9813974 -1.9779340 -1.9778707 -1.9776435 -1.9775414 -1.9771714 -1.9770737 -1.9767609 -1.9766060 -1.9747216 -1.9745130 -1.9732387 -1.9729717 -0.3990724 -0.3273865 -0.1327445 -0.1295865 0.1691469 0.2284313 0.3048162 0.3884350 0.4004536 0.4992603 0.5191517 0.5243672 0.5464677 0.5468027 0.5953569 0.6067909 0.6069961 0.6086039 0.7671153 0.8025444 0.8519193 0.8631121 0.9025951 0.9258637 1.1024332 1.1143401 1.2748016 1.2846644 1.3247851 1.3267035 1.4427108 1.4932623 1.4960980 1.5028947 1.5750330 1.6096350 1.6590058 1.6783662 1.7094866 1.7570512 1.7874878 1.8060084 1.8198624 1.8728434 1.9222465 1.9548547 1.9978351 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35023 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252551 -3.2446554 -3.2446512 -3.2397186 -3.2397108 -3.2142362 -3.2142274 -1.9876754 -1.9875413 -1.9838364 -1.9836192 -1.9834712 -1.9834493 -1.9815516 -1.9813970 -1.9779344 -1.9778702 -1.9776442 -1.9775409 -1.9771716 -1.9770731 -1.9767619 -1.9766058 -1.9747227 -1.9745123 -1.9732392 -1.9729709 -0.3992765 -0.3270633 -0.1328273 -0.1296195 0.1690754 0.2288066 0.3043921 0.3885787 0.4001209 0.4995748 0.5190908 0.5243075 0.5464614 0.5467995 0.5952260 0.6068003 0.6070039 0.6086290 0.7669253 0.8025298 0.8516668 0.8636174 0.9030505 0.9261340 1.1023932 1.1143794 1.2746457 1.2845669 1.3247721 1.3269906 1.4419935 1.4930969 1.4960633 1.5029845 1.5752043 1.6094733 1.6584774 1.6787505 1.7098738 1.7564954 1.7877727 1.8057514 1.8192761 1.8721586 1.9216302 1.9557234 1.9977727 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34910 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252551 -3.2446554 -3.2446512 -3.2397186 -3.2397107 -3.2142363 -3.2142274 -1.9876758 -1.9875408 -1.9838372 -1.9836185 -1.9834712 -1.9834491 -1.9815520 -1.9813965 -1.9779348 -1.9778697 -1.9776449 -1.9775403 -1.9771718 -1.9770724 -1.9767628 -1.9766057 -1.9747238 -1.9745116 -1.9732397 -1.9729700 -0.3994799 -0.3267399 -0.1329108 -0.1296526 0.1690049 0.2291829 0.3039684 0.3887214 0.3997886 0.4998869 0.5190299 0.5242470 0.5464551 0.5467962 0.5950947 0.6068098 0.6070117 0.6086542 0.7667364 0.8025198 0.8514148 0.8641236 0.9035051 0.9264039 1.1023533 1.1144186 1.2744900 1.2844675 1.3247548 1.3272798 1.4412785 1.4929276 1.4960328 1.5030793 1.5753742 1.6093121 1.6579504 1.6791358 1.7102482 1.7559417 1.7880526 1.8055067 1.8186909 1.8714735 1.9210150 1.9565921 1.9976995 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34797 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252551 -3.2446555 -3.2446512 -3.2397186 -3.2397107 -3.2142363 -3.2142274 -1.9876762 -1.9875403 -1.9838380 -1.9836178 -1.9834713 -1.9834489 -1.9815525 -1.9813961 -1.9779352 -1.9778693 -1.9776456 -1.9775398 -1.9771720 -1.9770718 -1.9767638 -1.9766055 -1.9747249 -1.9745108 -1.9732402 -1.9729692 -0.3996828 -0.3264162 -0.1329950 -0.1296859 0.1689355 0.2295603 0.3035450 0.3888629 0.3994565 0.5001964 0.5189690 0.5241858 0.5464488 0.5467929 0.5949628 0.6068194 0.6070196 0.6086795 0.7665486 0.8025146 0.8511632 0.8646304 0.9039586 0.9266733 1.1023135 1.1144576 1.2743345 1.2843660 1.3247333 1.3275711 1.4405660 1.4927548 1.4960061 1.5031788 1.5755428 1.6091512 1.6574248 1.6795221 1.7106096 1.7553900 1.7883274 1.8052746 1.8181069 1.8707884 1.9204010 1.9574608 1.9976159 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34685 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397186 -3.2397107 -3.2142363 -3.2142273 -1.9876765 -1.9875398 -1.9838388 -1.9836170 -1.9834713 -1.9834488 -1.9815529 -1.9813956 -1.9779357 -1.9778688 -1.9776463 -1.9775392 -1.9771722 -1.9770711 -1.9767647 -1.9766053 -1.9747260 -1.9745101 -1.9732406 -1.9729684 -0.3998851 -0.3260924 -0.1330798 -0.1297192 0.1688670 0.2299386 0.3031220 0.3890034 0.3991247 0.5005033 0.5189080 0.5241239 0.5464424 0.5467896 0.5948305 0.6068290 0.6070275 0.6087050 0.7663619 0.8025142 0.8509121 0.8651380 0.9044112 0.9269424 1.1022739 1.1144966 1.2741791 1.2842625 1.3247075 1.3278645 1.4398565 1.4925787 1.4959831 1.5032827 1.5757100 1.6089908 1.6569008 1.6799095 1.7109577 1.7548404 1.7885970 1.8050553 1.8175241 1.8701032 1.9197882 1.9583296 1.9975220 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34572 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397187 -3.2397107 -3.2142364 -3.2142273 -1.9876769 -1.9875393 -1.9838396 -1.9836163 -1.9834714 -1.9834486 -1.9815534 -1.9813952 -1.9779361 -1.9778683 -1.9776470 -1.9775387 -1.9771724 -1.9770705 -1.9767657 -1.9766052 -1.9747271 -1.9745094 -1.9732411 -1.9729676 -0.4000868 -0.3257683 -0.1331653 -0.1297527 0.1687995 0.2303180 0.3026993 0.3891428 0.3987931 0.5008075 0.5188469 0.5240613 0.5464360 0.5467863 0.5946977 0.6068387 0.6070354 0.6087305 0.7661764 0.8025185 0.8506615 0.8656463 0.9048628 0.9272111 1.1022344 1.1145355 1.2740240 1.2841567 1.3246773 1.3281599 1.4391501 1.4923997 1.4959638 1.5033907 1.5758757 1.6088307 1.6563783 1.6802978 1.7112926 1.7542928 1.7888610 1.8048491 1.8169424 1.8694182 1.9191765 1.9591982 1.9974181 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34459 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397187 -3.2397106 -3.2142364 -3.2142273 -1.9876773 -1.9875388 -1.9838404 -1.9836155 -1.9834714 -1.9834484 -1.9815538 -1.9813947 -1.9779365 -1.9778679 -1.9776477 -1.9775381 -1.9771726 -1.9770698 -1.9767667 -1.9766050 -1.9747281 -1.9745087 -1.9732416 -1.9729668 -0.4002879 -0.3254440 -0.1332515 -0.1297863 0.1687330 0.2306984 0.3022771 0.3892811 0.3984618 0.5011091 0.5187859 0.5239981 0.5464295 0.5467830 0.5945645 0.6068484 0.6070435 0.6087562 0.7659920 0.8025275 0.8504114 0.8661552 0.9053134 0.9274793 1.1021951 1.1145742 1.2738689 1.2840488 1.3246427 1.3284575 1.4384471 1.4922180 1.4959480 1.5035025 1.5760398 1.6086711 1.6558573 1.6806871 1.7116141 1.7537472 1.7891194 1.8046563 1.8163618 1.8687333 1.9185660 1.9600668 1.9973043 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34347 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446512 -3.2397187 -3.2397106 -3.2142365 -3.2142272 -1.9876777 -1.9875383 -1.9838412 -1.9836148 -1.9834714 -1.9834482 -1.9815543 -1.9813943 -1.9779369 -1.9778674 -1.9776484 -1.9775376 -1.9771728 -1.9770692 -1.9767676 -1.9766049 -1.9747292 -1.9745079 -1.9732421 -1.9729660 -0.4004884 -0.3251195 -0.1333383 -0.1298200 0.1686675 0.2310797 0.3018553 0.3894184 0.3981308 0.5014078 0.5187248 0.5239343 0.5464231 0.5467796 0.5944309 0.6068583 0.6070516 0.6087820 0.7658087 0.8025414 0.8501617 0.8666649 0.9057630 0.9277472 1.1021559 1.1146129 1.2737141 1.2839385 1.3246035 1.3287571 1.4377477 1.4920339 1.4959356 1.5036179 1.5762023 1.6085118 1.6553380 1.6810774 1.7119220 1.7532037 1.7893719 1.8044770 1.8157824 1.8680488 1.9179566 1.9609353 1.9971810 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34234 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252550 -3.2446555 -3.2446511 -3.2397188 -3.2397106 -3.2142365 -3.2142272 -1.9876781 -1.9875378 -1.9838420 -1.9836141 -1.9834715 -1.9834481 -1.9815547 -1.9813938 -1.9779373 -1.9778670 -1.9776491 -1.9775370 -1.9771729 -1.9770686 -1.9767686 -1.9766047 -1.9747303 -1.9745072 -1.9732426 -1.9729652 -0.4006883 -0.3247948 -0.1334259 -0.1298538 0.1686030 0.2314620 0.3014339 0.3895546 0.3978000 0.5017038 0.5186636 0.5238699 0.5464166 0.5467763 0.5942970 0.6068682 0.6070597 0.6088078 0.7656265 0.8025600 0.8499125 0.8671752 0.9062115 0.9280146 1.1021168 1.1146514 1.2735595 1.2838260 1.3245598 1.3290589 1.4370522 1.4918476 1.4959265 1.5037366 1.5763632 1.6083529 1.6548203 1.6814687 1.7122163 1.7526622 1.7896184 1.8043115 1.8152040 1.8673647 1.9173484 1.9618036 1.9970483 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34122 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252550 -3.2446555 -3.2446511 -3.2397188 -3.2397105 -3.2142365 -3.2142272 -1.9876785 -1.9875373 -1.9838428 -1.9836133 -1.9834715 -1.9834479 -1.9815552 -1.9813934 -1.9779378 -1.9778665 -1.9776498 -1.9775365 -1.9771731 -1.9770679 -1.9767695 -1.9766046 -1.9747314 -1.9745065 -1.9732430 -1.9729643 -0.4008876 -0.3244699 -0.1335140 -0.1298877 0.1685394 0.2318454 0.3010130 0.3896897 0.3974695 0.5019968 0.5186025 0.5238050 0.5464101 0.5467729 0.5941626 0.6068781 0.6070679 0.6088338 0.7654455 0.8025835 0.8496638 0.8676862 0.9066591 0.9282817 1.1020779 1.1146899 1.2734050 1.2837110 1.3245115 1.3293626 1.4363608 1.4916593 1.4959205 1.5038585 1.5765223 1.6081944 1.6543044 1.6818610 1.7124969 1.7521228 1.7898588 1.8041600 1.8146267 1.8666811 1.9167413 1.9626717 1.9969065 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34009 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397188 -3.2397105 -3.2142366 -3.2142271 -1.9876788 -1.9875368 -1.9838436 -1.9836126 -1.9834716 -1.9834477 -1.9815556 -1.9813930 -1.9779382 -1.9778660 -1.9776505 -1.9775359 -1.9771733 -1.9770673 -1.9767705 -1.9766044 -1.9747325 -1.9745058 -1.9732435 -1.9729635 -0.4010863 -0.3241448 -0.1336029 -0.1299218 0.1684768 0.2322297 0.3005925 0.3898238 0.3971392 0.5022868 0.5185413 0.5237396 0.5464036 0.5467695 0.5940280 0.6068882 0.6070762 0.6088599 0.7652655 0.8026118 0.8494156 0.8681978 0.9071056 0.9285483 1.1020391 1.1147282 1.2732508 1.2835935 1.3244586 1.3296685 1.4356738 1.4914693 1.4959175 1.5039834 1.5766796 1.6080362 1.6537901 1.6822543 1.7127636 1.7515855 1.7900929 1.8040227 1.8140505 1.8659982 1.9161355 1.9635396 1.9967559 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33896 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397188 -3.2397105 -3.2142366 -3.2142271 -1.9876792 -1.9875363 -1.9838443 -1.9836119 -1.9834716 -1.9834475 -1.9815561 -1.9813925 -1.9779386 -1.9778656 -1.9776512 -1.9775354 -1.9771735 -1.9770666 -1.9767714 -1.9766043 -1.9747335 -1.9745051 -1.9732440 -1.9729627 -0.4012844 -0.3238195 -0.1336925 -0.1299559 0.1684152 0.2326150 0.3001725 0.3899569 0.3968092 0.5025737 0.5184801 0.5236737 0.5463970 0.5467661 0.5938930 0.6068983 0.6070845 0.6088861 0.7650866 0.8026449 0.8491679 0.8687101 0.9075510 0.9288144 1.1020005 1.1147664 1.2730968 1.2834735 1.3244009 1.3299764 1.4349914 1.4912776 1.4959176 1.5041109 1.5768351 1.6078784 1.6532777 1.6826487 1.7130163 1.7510503 1.7903205 1.8038998 1.8134753 1.8653160 1.9155308 1.9644072 1.9965968 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33784 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397189 -3.2397105 -3.2142367 -3.2142271 -1.9876796 -1.9875358 -1.9838451 -1.9836111 -1.9834716 -1.9834474 -1.9815565 -1.9813921 -1.9779390 -1.9778651 -1.9776519 -1.9775348 -1.9771736 -1.9770660 -1.9767724 -1.9766041 -1.9747346 -1.9745043 -1.9732444 -1.9729619 -0.4014819 -0.3234940 -0.1337827 -0.1299901 0.1683546 0.2330013 0.2997529 0.3900890 0.3964794 0.5028576 0.5184189 0.5236074 0.5463904 0.5467626 0.5937577 0.6069085 0.6070929 0.6089124 0.7649089 0.8026828 0.8489206 0.8692230 0.9079954 0.9290802 1.1019620 1.1148046 1.2729430 1.2833509 1.3243385 1.3302864 1.4343138 1.4910845 1.4959204 1.5042411 1.5769887 1.6077210 1.6527670 1.6830440 1.7132551 1.7505171 1.7905415 1.8037913 1.8129012 1.8646347 1.9149273 1.9652745 1.9964293 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33671 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397189 -3.2397104 -3.2142367 -3.2142270 -1.9876800 -1.9875353 -1.9838459 -1.9836104 -1.9834716 -1.9834472 -1.9815569 -1.9813916 -1.9779394 -1.9778646 -1.9776526 -1.9775343 -1.9771738 -1.9770653 -1.9767733 -1.9766040 -1.9747357 -1.9745036 -1.9732449 -1.9729611 -0.4016788 -0.3231683 -0.1338735 -0.1300245 0.1682949 0.2333886 0.2993339 0.3902200 0.3961499 0.5031382 0.5183577 0.5235407 0.5463838 0.5467592 0.5936222 0.6069187 0.6071014 0.6089388 0.7647322 0.8027256 0.8486739 0.8697365 0.9084388 0.9293455 1.1019236 1.1148426 1.2727895 1.2832255 1.3242713 1.3305985 1.4336412 1.4908902 1.4959261 1.5043738 1.5771404 1.6075639 1.6522582 1.6834403 1.7134797 1.7499861 1.7907559 1.8036974 1.8123281 1.8639543 1.9143250 1.9661415 1.9962539 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 75 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33559 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446556 -3.2446511 -3.2397189 -3.2397104 -3.2142367 -3.2142270 -1.9876803 -1.9875348 -1.9838467 -1.9836097 -1.9834717 -1.9834470 -1.9815574 -1.9813912 -1.9779398 -1.9778642 -1.9776533 -1.9775338 -1.9771739 -1.9770647 -1.9767743 -1.9766039 -1.9747368 -1.9745029 -1.9732454 -1.9729603 -0.4018751 -0.3228424 -0.1339651 -0.1300589 0.1682362 0.2337769 0.2989154 0.3903500 0.3958206 0.5034155 0.5182965 0.5234737 0.5463772 0.5467557 0.5934864 0.6069290 0.6071099 0.6089653 0.7645566 0.8027732 0.8484276 0.8702506 0.9088810 0.9296104 1.1018854 1.1148805 1.2726361 1.2830975 1.3241993 1.3309126 1.4329738 1.4906947 1.4959344 1.5045087 1.5772901 1.6074072 1.6517514 1.6838376 1.7136903 1.7494571 1.7909636 1.8036181 1.8117561 1.8632749 1.9137238 1.9670081 1.9960707 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33446 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446556 -3.2446510 -3.2397189 -3.2397104 -3.2142368 -3.2142270 -1.9876807 -1.9875343 -1.9838475 -1.9836089 -1.9834717 -1.9834468 -1.9815578 -1.9813907 -1.9779402 -1.9778637 -1.9776540 -1.9775332 -1.9771741 -1.9770640 -1.9767752 -1.9766037 -1.9747378 -1.9745022 -1.9732458 -1.9729595 -0.4020708 -0.3225164 -0.1340573 -0.1300935 0.1681784 0.2341661 0.2984975 0.3904790 0.3954916 0.5036894 0.5182352 0.5234065 0.5463705 0.5467522 0.5933504 0.6069394 0.6071185 0.6089919 0.7643821 0.8028257 0.8481819 0.8707653 0.9093222 0.9298749 1.1018474 1.1149183 1.2724830 1.2829665 1.3241224 1.3312288 1.4323119 1.4904981 1.4959454 1.5046458 1.5774377 1.6072509 1.6512464 1.6842359 1.7138867 1.7489303 1.7911646 1.8035535 1.8111850 1.8625967 1.9131239 1.9678742 1.9958800 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33333 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446556 -3.2446510 -3.2397190 -3.2397104 -3.2142368 -3.2142269 -1.9876811 -1.9875337 -1.9838482 -1.9836082 -1.9834717 -1.9834467 -1.9815583 -1.9813903 -1.9779406 -1.9778632 -1.9776547 -1.9775327 -1.9771743 -1.9770634 -1.9767762 -1.9766036 -1.9747389 -1.9745015 -1.9732463 -1.9729587 -0.4022659 -0.3221901 -0.1341502 -0.1301281 0.1681216 0.2345563 0.2980800 0.3906069 0.3951628 0.5039598 0.5181740 0.5233391 0.5463638 0.5467487 0.5932142 0.6069498 0.6071272 0.6090185 0.7642087 0.8028830 0.8479366 0.8712806 0.9097622 0.9301389 1.1018095 1.1149560 1.2723302 1.2828327 1.3240405 1.3315470 1.4316557 1.4903007 1.4959588 1.5047850 1.5775831 1.6070948 1.6507435 1.6846352 1.7140688 1.7484055 1.7913588 1.8035035 1.8106149 1.8619196 1.9125251 1.9687398 1.9956821 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 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33221 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446557 -3.2446510 -3.2397190 -3.2397103 -3.2142369 -3.2142269 -1.9876814 -1.9875332 -1.9838490 -1.9836075 -1.9834718 -1.9834465 -1.9815587 -1.9813899 -1.9779410 -1.9778628 -1.9776554 -1.9775321 -1.9771744 -1.9770627 -1.9767771 -1.9766035 -1.9747400 -1.9745008 -1.9732467 -1.9729578 -0.4024604 -0.3218637 -0.1342438 -0.1301628 0.1680657 0.2349475 0.2976632 0.3907339 0.3948342 0.5042266 0.5181127 0.5232715 0.5463571 0.5467452 0.5930778 0.6069604 0.6071359 0.6090453 0.7640364 0.8029453 0.8476919 0.8717964 0.9102012 0.9304024 1.1017717 1.1149935 1.2721776 1.2826958 1.3239538 1.3318672 1.4310053 1.4901025 1.4959747 1.5049262 1.5777264 1.6069391 1.6502426 1.6850355 1.7142368 1.7478829 1.7915462 1.8034681 1.8100457 1.8612439 1.9119276 1.9696048 1.9954772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33108 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446558 -3.2446515 -3.2397193 -3.2397103 -3.2142375 -3.2142274 -1.9876827 -1.9875389 -1.9838593 -1.9836308 -1.9834733 -1.9834463 -1.9815735 -1.9814153 -1.9779498 -1.9779314 -1.9776590 -1.9775401 -1.9771802 -1.9770650 -1.9767848 -1.9766442 -1.9747410 -1.9745171 -1.9732741 -1.9729597 -0.4026543 -0.3215374 -0.1343381 -0.1301976 0.1680107 0.2353397 0.2972469 0.3908578 0.3945048 0.5044867 0.5180514 0.5232026 0.5463496 0.5467410 0.5929404 0.6069683 0.6071446 0.6090649 0.7638646 0.8030120 0.8474461 0.8723105 0.9106390 0.9306655 1.1017336 1.1150310 1.2720253 1.2825553 1.3238619 1.3321894 1.4303609 1.4899034 1.4959929 1.5050691 1.5778675 1.6067832 1.6497438 1.6854368 1.7143901 1.7473616 1.7917257 1.8034470 1.8094771 1.8605688 1.9113299 1.9704687 1.9952654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32995 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446558 -3.2446515 -3.2397193 -3.2397103 -3.2142375 -3.2142274 -1.9876831 -1.9875384 -1.9838601 -1.9836301 -1.9834733 -1.9834461 -1.9815740 -1.9814149 -1.9779503 -1.9779311 -1.9776597 -1.9775395 -1.9771803 -1.9770643 -1.9767857 -1.9766442 -1.9747421 -1.9745164 -1.9732746 -1.9729589 -0.4028476 -0.3212106 -0.1344331 -0.1302325 0.1679567 0.2357328 0.2968312 0.3909828 0.3941767 0.5047460 0.5179901 0.5231350 0.5463428 0.5467375 0.5928037 0.6069789 0.6071534 0.6090918 0.7636944 0.8030840 0.8472023 0.8728274 0.9110757 0.9309282 1.1016962 1.1150684 1.2718732 1.2824122 1.3237652 1.3325137 1.4297228 1.4897039 1.4960134 1.5052139 1.5780063 1.6066282 1.6492471 1.6858390 1.7145295 1.7468432 1.7919000 1.8034403 1.8089099 1.8598960 1.9107348 1.9713325 1.9950475 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32883 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252549 -3.2446558 -3.2446515 -3.2397194 -3.2397103 -3.2142376 -3.2142273 -1.9876834 -1.9875379 -1.9838609 -1.9836293 -1.9834734 -1.9834459 -1.9815744 -1.9814146 -1.9779507 -1.9779308 -1.9776604 -1.9775389 -1.9771805 -1.9770636 -1.9767867 -1.9766443 -1.9747432 -1.9745157 -1.9732750 -1.9729581 -0.4030402 -0.3208836 -0.1345286 -0.1302675 0.1679036 0.2361269 0.2964161 0.3911068 0.3938489 0.5050015 0.5179289 0.5230676 0.5463360 0.5467339 0.5926670 0.6069895 0.6071624 0.6091189 0.7635253 0.8031609 0.8469591 0.8733449 0.9115113 0.9311903 1.1016589 1.1151056 1.2717214 1.2822658 1.3236634 1.3328401 1.4290911 1.4895039 1.4960361 1.5053603 1.5781427 1.6064735 1.6487526 1.6862423 1.7146548 1.7463270 1.7920679 1.8034477 1.8083435 1.8592248 1.9101408 1.9721955 1.9948234 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32770 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446558 -3.2446514 -3.2397194 -3.2397102 -3.2142376 -3.2142273 -1.9876838 -1.9875374 -1.9838617 -1.9836286 -1.9834734 -1.9834458 -1.9815749 -1.9814142 -1.9779512 -1.9779305 -1.9776611 -1.9775384 -1.9771806 -1.9770629 -1.9767876 -1.9766443 -1.9747442 -1.9745150 -1.9732754 -1.9729573 -0.4032323 -0.3205565 -0.1346249 -0.1303026 0.1678514 0.2365219 0.2960016 0.3912298 0.3935213 0.5052528 0.5178677 0.5230003 0.5463293 0.5467304 0.5925301 0.6070003 0.6071714 0.6091460 0.7633572 0.8032427 0.8467163 0.8738629 0.9119457 0.9314521 1.1016217 1.1151428 1.2715699 1.2821161 1.3235565 1.3331685 1.4284660 1.4893034 1.4960609 1.5055084 1.5782768 1.6063191 1.6482604 1.6866466 1.7147658 1.7458129 1.7922295 1.8034688 1.8077781 1.8585552 1.9095481 1.9730577 1.9945934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32658 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446558 -3.2446514 -3.2397194 -3.2397102 -3.2142377 -3.2142273 -1.9876842 -1.9875370 -1.9838624 -1.9836279 -1.9834734 -1.9834456 -1.9815754 -1.9814139 -1.9779516 -1.9779302 -1.9776618 -1.9775378 -1.9771808 -1.9770623 -1.9767885 -1.9766444 -1.9747453 -1.9745143 -1.9732758 -1.9729565 -0.4034238 -0.3202292 -0.1347218 -0.1303377 0.1678001 0.2369180 0.2955878 0.3913518 0.3931940 0.5055000 0.5178064 0.5229334 0.5463225 0.5467268 0.5923932 0.6070111 0.6071804 0.6091732 0.7631902 0.8033294 0.8464741 0.8743814 0.9123790 0.9317133 1.1015847 1.1151798 1.2714186 1.2819629 1.3234447 1.3334989 1.4278476 1.4891026 1.4960879 1.5056580 1.5784084 1.6061650 1.6477704 1.6870519 1.7148627 1.7453010 1.7923853 1.8035033 1.8072135 1.8578874 1.9089566 1.9739191 1.9943577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32545 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446558 -3.2446514 -3.2397195 -3.2397102 -3.2142377 -3.2142272 -1.9876846 -1.9875365 -1.9838632 -1.9836271 -1.9834734 -1.9834454 -1.9815759 -1.9814135 -1.9779520 -1.9779299 -1.9776624 -1.9775373 -1.9771809 -1.9770616 -1.9767895 -1.9766444 -1.9747463 -1.9745136 -1.9732762 -1.9729557 -0.4036147 -0.3199018 -0.1348195 -0.1303729 0.1677498 0.2373149 0.2951746 0.3914729 0.3928669 0.5057429 0.5177452 0.5228669 0.5463156 0.5467232 0.5922562 0.6070219 0.6071896 0.6092006 0.7630242 0.8034210 0.8462324 0.8749004 0.9128111 0.9319741 1.1015479 1.1152167 1.2712677 1.2818062 1.3233277 1.3338314 1.4272362 1.4889015 1.4961168 1.5058090 1.5785375 1.6060112 1.6472827 1.6874581 1.7149455 1.7447913 1.7925352 1.8035509 1.8066498 1.8572214 1.9083663 1.9747795 1.9941166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32432 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446559 -3.2446514 -3.2397195 -3.2397102 -3.2142377 -3.2142272 -1.9876849 -1.9875360 -1.9838639 -1.9836264 -1.9834735 -1.9834452 -1.9815763 -1.9814132 -1.9779525 -1.9779296 -1.9776631 -1.9775367 -1.9771810 -1.9770609 -1.9767904 -1.9766445 -1.9747474 -1.9745129 -1.9732766 -1.9729549 -0.4038049 -0.3195742 -0.1349177 -0.1304082 0.1677004 0.2377129 0.2947621 0.3915930 0.3925401 0.5059814 0.5176840 0.5228009 0.5463088 0.5467196 0.5921193 0.6070328 0.6071988 0.6092280 0.7628593 0.8035176 0.8459913 0.8754198 0.9132421 0.9322344 1.1015112 1.1152535 1.2711170 1.2816459 1.3232057 1.3341658 1.4266318 1.4887002 1.4961477 1.5059615 1.5786641 1.6058577 1.6467974 1.6878654 1.7150142 1.7442837 1.7926798 1.8036113 1.8060869 1.8565574 1.9077772 1.9756388 1.9938704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32320 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446559 -3.2446514 -3.2397195 -3.2397101 -3.2142378 -3.2142272 -1.9876853 -1.9875355 -1.9838647 -1.9836257 -1.9834735 -1.9834450 -1.9815768 -1.9814129 -1.9779529 -1.9779293 -1.9776638 -1.9775362 -1.9771812 -1.9770602 -1.9767913 -1.9766445 -1.9747485 -1.9745122 -1.9732770 -1.9729541 -0.4039946 -0.3192464 -0.1350167 -0.1304436 0.1676518 0.2381117 0.2943503 0.3917121 0.3922135 0.5062152 0.5176228 0.5227355 0.5463019 0.5467159 0.5919824 0.6070438 0.6072080 0.6092555 0.7626955 0.8036190 0.8457506 0.8759398 0.9136718 0.9324942 1.1014747 1.1152902 1.2709666 1.2814818 1.3230786 1.3345023 1.4260348 1.4884987 1.4961805 1.5061152 1.5787880 1.6057045 1.6463145 1.6882736 1.7150689 1.7437782 1.7928193 1.8036838 1.8055249 1.8558954 1.9071894 1.9764970 1.9936191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32207 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252548 -3.2446559 -3.2446514 -3.2397195 -3.2397101 -3.2142378 -3.2142271 -1.9876857 -1.9875350 -1.9838655 -1.9836250 -1.9834735 -1.9834449 -1.9815773 -1.9814125 -1.9779533 -1.9779290 -1.9776645 -1.9775356 -1.9771813 -1.9770596 -1.9767922 -1.9766446 -1.9747495 -1.9745115 -1.9732774 -1.9729533 -0.4041836 -0.3189185 -0.1351163 -0.1304791 0.1676042 0.2385116 0.2939391 0.3918303 0.3918871 0.5064443 0.5175617 0.5226709 0.5462950 0.5467123 0.5918455 0.6070548 0.6072174 0.6092831 0.7625327 0.8037254 0.8455105 0.8764602 0.9141004 0.9327536 1.1014383 1.1153268 1.2708165 1.2813139 1.3229464 1.3348408 1.4254451 1.4882971 1.4962151 1.5062703 1.5789093 1.6055516 1.6458340 1.6886828 1.7151097 1.7432750 1.7929540 1.8037681 1.8049636 1.8552355 1.9066028 1.9773540 1.9933632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32095 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446559 -3.2446514 -3.2397196 -3.2397101 -3.2142378 -3.2142271 -1.9876860 -1.9875346 -1.9838662 -1.9836242 -1.9834735 -1.9834447 -1.9815777 -1.9814122 -1.9779538 -1.9779287 -1.9776652 -1.9775351 -1.9771814 -1.9770589 -1.9767932 -1.9766446 -1.9747506 -1.9745108 -1.9732777 -1.9729525 -0.4043720 -0.3185905 -0.1352166 -0.1305146 0.1675574 0.2389124 0.2935286 0.3915609 0.3919476 0.5066685 0.5175006 0.5226073 0.5462881 0.5467087 0.5917087 0.6070659 0.6072268 0.6093108 0.7623709 0.8038366 0.8452709 0.8769810 0.9145278 0.9330124 1.1014021 1.1153633 1.2706668 1.2811421 1.3228092 1.3351813 1.4248630 1.4880955 1.4962515 1.5064266 1.5790279 1.6053989 1.6453561 1.6890930 1.7151367 1.7427740 1.7930842 1.8038636 1.8044032 1.8545777 1.9060174 1.9782096 1.9931027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31982 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446514 -3.2397196 -3.2397101 -3.2142379 -3.2142271 -1.9876864 -1.9875341 -1.9838670 -1.9836235 -1.9834735 -1.9834445 -1.9815782 -1.9814118 -1.9779542 -1.9779284 -1.9776658 -1.9775345 -1.9771815 -1.9770582 -1.9767941 -1.9766447 -1.9747516 -1.9745101 -1.9732781 -1.9729517 -0.4045598 -0.3182622 -0.1353176 -0.1305502 0.1675115 0.2393141 0.2931189 0.3912350 0.3920639 0.5068875 0.5174394 0.5225446 0.5462812 0.5467050 0.5915720 0.6070770 0.6072363 0.6093386 0.7622102 0.8039528 0.8450318 0.8775023 0.9149539 0.9332708 1.1013661 1.1153996 1.2705173 1.2809663 1.3226669 1.3355238 1.4242886 1.4878938 1.4962896 1.5065841 1.5791437 1.6052466 1.6448808 1.6895043 1.7151500 1.7422751 1.7932104 1.8038435 1.8039699 1.8539222 1.9054332 1.9790639 1.9928379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31869 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446514 -3.2397196 -3.2397100 -3.2142379 -3.2142270 -1.9876867 -1.9875336 -1.9838677 -1.9836228 -1.9834735 -1.9834443 -1.9815787 -1.9814115 -1.9779546 -1.9779281 -1.9776665 -1.9775339 -1.9771817 -1.9770576 -1.9767950 -1.9766448 -1.9747527 -1.9745094 -1.9732785 -1.9729509 -0.4047471 -0.3179339 -0.1354192 -0.1305858 0.1674666 0.2397168 0.2927099 0.3909094 0.3921793 0.5071013 0.5173784 0.5224832 0.5462742 0.5467013 0.5914354 0.6070882 0.6072458 0.6093664 0.7620505 0.8040740 0.8447933 0.8780241 0.9153789 0.9335287 1.1013302 1.1154359 1.2703682 1.2807863 1.3225197 1.3358683 1.4237220 1.4876921 1.4963293 1.5067428 1.5792566 1.6050945 1.6444080 1.6899165 1.7151498 1.7417784 1.7933328 1.8032845 1.8040864 1.8532691 1.9048503 1.9799166 1.9925691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31757 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446513 -3.2397196 -3.2397100 -3.2142380 -3.2142270 -1.9876871 -1.9875331 -1.9838685 -1.9836221 -1.9834736 -1.9834441 -1.9815791 -1.9814112 -1.9779550 -1.9779278 -1.9776672 -1.9775334 -1.9771818 -1.9770569 -1.9767959 -1.9766448 -1.9747537 -1.9745087 -1.9732789 -1.9729501 -0.4049337 -0.3176054 -0.1355215 -0.1306215 0.1674224 0.2401204 0.2923016 0.3905839 0.3922937 0.5073096 0.5173173 0.5224232 0.5462673 0.5466977 0.5912990 0.6070994 0.6072554 0.6093944 0.7618918 0.8042000 0.8445553 0.8785462 0.9158026 0.9337861 1.1012944 1.1154720 1.2702194 1.2806021 1.3223674 1.3362148 1.4231633 1.4874905 1.4963707 1.5069025 1.5793667 1.6049427 1.6439379 1.6903296 1.7151360 1.7412839 1.7934518 1.8027263 1.8042126 1.8526184 1.9042687 1.9807676 1.9922963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31644 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446559 -3.2446513 -3.2397197 -3.2397100 -3.2142380 -3.2142270 -1.9876875 -1.9875327 -1.9838692 -1.9836214 -1.9834736 -1.9834439 -1.9815796 -1.9814108 -1.9779555 -1.9779275 -1.9776678 -1.9775328 -1.9771819 -1.9770562 -1.9767969 -1.9766449 -1.9747548 -1.9745080 -1.9732792 -1.9729493 -0.4051196 -0.3172768 -0.1356245 -0.1306573 0.1673792 0.2405249 0.2918941 0.3902588 0.3924072 0.5075123 0.5172563 0.5223648 0.5462603 0.5466940 0.5911627 0.6071107 0.6072651 0.6094224 0.7617341 0.8043310 0.8443178 0.8790687 0.9162250 0.9340429 1.1012589 1.1155080 1.2700709 1.2804135 1.3222102 1.3365633 1.4226128 1.4872891 1.4964137 1.5070634 1.5794738 1.6047912 1.6434705 1.6907438 1.7151089 1.7407917 1.7935678 1.8021687 1.8043479 1.8519701 1.9036883 1.9816168 1.9920198 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31532 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446560 -3.2446513 -3.2397197 -3.2397100 -3.2142380 -3.2142269 -1.9876878 -1.9875322 -1.9838700 -1.9836207 -1.9834736 -1.9834438 -1.9815801 -1.9814105 -1.9779559 -1.9779272 -1.9776685 -1.9775323 -1.9771820 -1.9770556 -1.9767978 -1.9766450 -1.9747558 -1.9745073 -1.9732796 -1.9729485 -0.4053050 -0.3169480 -0.1357281 -0.1306931 0.1673368 0.2409304 0.2914874 0.3899338 0.3925198 0.5077090 0.5171953 0.5223080 0.5462533 0.5466903 0.5910267 0.6071221 0.6072749 0.6094505 0.7615775 0.8044668 0.8440809 0.8795917 0.9166463 0.9342993 1.1012235 1.1155439 1.2699227 1.2802204 1.3220480 1.3369138 1.4220704 1.4870877 1.4964581 1.5072252 1.5795780 1.6046399 1.6430059 1.6911590 1.7150687 1.7403017 1.7936811 1.8016119 1.8044919 1.8513245 1.9031091 1.9824640 1.9917398 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31419 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252547 -3.2446560 -3.2446513 -3.2397197 -3.2397099 -3.2142381 -3.2142269 -1.9876882 -1.9875317 -1.9838707 -1.9836199 -1.9834736 -1.9834436 -1.9815805 -1.9814102 -1.9779563 -1.9779269 -1.9776692 -1.9775317 -1.9771821 -1.9770549 -1.9767987 -1.9766451 -1.9747568 -1.9745066 -1.9732800 -1.9729477 -0.4054898 -0.3166191 -0.1358324 -0.1307290 0.1672953 0.2413368 0.2910815 0.3896091 0.3926315 0.5078996 0.5171344 0.5222532 0.5462463 0.5466866 0.5908909 0.6071334 0.6072848 0.6094787 0.7614218 0.8046076 0.8438445 0.8801150 0.9170663 0.9345552 1.1011882 1.1155797 1.2697749 1.2800228 1.3218810 1.3372662 1.4215364 1.4868866 1.4965041 1.5073880 1.5796791 1.6044889 1.6425441 1.6915751 1.7150154 1.7398138 1.7937920 1.8010557 1.8046439 1.8506815 1.9025312 1.9833092 1.9914565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31306 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397197 -3.2397099 -3.2142381 -3.2142269 -1.9876885 -1.9875312 -1.9838715 -1.9836192 -1.9834736 -1.9834434 -1.9815810 -1.9814098 -1.9779567 -1.9779266 -1.9776698 -1.9775312 -1.9771822 -1.9770542 -1.9767996 -1.9766451 -1.9747579 -1.9745059 -1.9732803 -1.9729469 -0.4056739 -0.3162901 -0.1359374 -0.1307650 0.1672546 0.2417442 0.2906763 0.3892846 0.3927423 0.5080840 0.5170735 0.5222005 0.5462392 0.5466828 0.5907554 0.6071449 0.6072947 0.6095070 0.7612672 0.8047534 0.8436087 0.8806386 0.9174850 0.9348105 1.1011532 1.1156154 1.2696274 1.2798205 1.3217091 1.3376206 1.4210108 1.4866856 1.4965514 1.5075518 1.5797771 1.6043382 1.6420852 1.6919922 1.7149493 1.7393282 1.7939007 1.8005001 1.8048036 1.8500412 1.9019546 1.9841521 1.9911700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31194 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397198 -3.2397099 -3.2142382 -3.2142268 -1.9876889 -1.9875308 -1.9838722 -1.9836185 -1.9834736 -1.9834432 -1.9815814 -1.9814095 -1.9779571 -1.9779263 -1.9776705 -1.9775306 -1.9771823 -1.9770536 -1.9768005 -1.9766452 -1.9747589 -1.9745052 -1.9732807 -1.9729461 -0.4058575 -0.3159609 -0.1360430 -0.1308010 0.1672148 0.2421524 0.2902720 0.3889604 0.3928521 0.5082617 0.5170127 0.5221501 0.5462322 0.5466791 0.5906201 0.6071564 0.6073047 0.6095354 0.7611136 0.8049040 0.8433734 0.8811627 0.9179025 0.9350653 1.1011183 1.1156509 1.2694802 1.2796133 1.3215325 1.3379770 1.4204938 1.4864849 1.4966002 1.5077165 1.5798720 1.6041876 1.6416292 1.6924103 1.7148705 1.7388449 1.7940075 1.7999451 1.8049703 1.8494038 1.9013792 1.9849925 1.9908806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31081 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397198 -3.2397099 -3.2142382 -3.2142268 -1.9876892 -1.9875303 -1.9838729 -1.9836178 -1.9834736 -1.9834430 -1.9815819 -1.9814092 -1.9779576 -1.9779260 -1.9776711 -1.9775301 -1.9771824 -1.9770529 -1.9768014 -1.9766453 -1.9747600 -1.9745045 -1.9732810 -1.9729453 -0.4060404 -0.3156317 -0.1361493 -0.1308371 0.1671758 0.2425616 0.2898685 0.3886364 0.3929611 0.5084327 0.5169519 0.5221022 0.5462251 0.5466754 0.5904852 0.6071679 0.6073147 0.6095638 0.7609610 0.8050595 0.8431386 0.8816871 0.9183187 0.9353196 1.1010835 1.1156864 1.2693334 1.2794012 1.3213512 1.3383354 1.4199853 1.4862844 1.4966502 1.5078822 1.5799636 1.6040373 1.6411761 1.6928294 1.7147792 1.7383638 1.7941126 1.7993908 1.8051437 1.8487692 1.9008051 1.9858303 1.9905882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30968 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446513 -3.2397198 -3.2397098 -3.2142382 -3.2142268 -1.9876896 -1.9875298 -1.9838737 -1.9836171 -1.9834736 -1.9834428 -1.9815824 -1.9814088 -1.9779580 -1.9779257 -1.9776718 -1.9775295 -1.9771825 -1.9770522 -1.9768023 -1.9766454 -1.9747610 -1.9745038 -1.9732814 -1.9729445 -0.4062227 -0.3153023 -0.1362563 -0.1308732 0.1671377 0.2429718 0.2894659 0.3883126 0.3930692 0.5085967 0.5168911 0.5220571 0.5462180 0.5466716 0.5903506 0.6071795 0.6073248 0.6095923 0.7608094 0.8052200 0.8429045 0.8822118 0.9187336 0.9355734 1.1010489 1.1157217 1.2691869 1.2791840 1.3211652 1.3386957 1.4194856 1.4860843 1.4967016 1.5080487 1.5800521 1.6038873 1.6407261 1.6932495 1.7146755 1.7378849 1.7942163 1.7988369 1.8053234 1.8481376 1.9002323 1.9866652 1.9902933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30856 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446560 -3.2446512 -3.2397198 -3.2397098 -3.2142383 -3.2142267 -1.9876899 -1.9875293 -1.9838744 -1.9836164 -1.9834736 -1.9834426 -1.9815828 -1.9814085 -1.9779584 -1.9779254 -1.9776725 -1.9775290 -1.9771826 -1.9770516 -1.9768032 -1.9766455 -1.9747620 -1.9745031 -1.9732817 -1.9729438 -0.4064044 -0.3149728 -0.1363640 -0.1309093 0.1671003 0.2433828 0.2890640 0.3879891 0.3931764 0.5087533 0.5168304 0.5220150 0.5462109 0.5466678 0.5902164 0.6071911 0.6073350 0.6096209 0.7606587 0.8053853 0.8426708 0.8827368 0.9191472 0.9358267 1.1010145 1.1157569 1.2690408 1.2789617 1.3209747 1.3390580 1.4189947 1.4858845 1.4967542 1.5082160 1.5801372 1.6037375 1.6402791 1.6936706 1.7145598 1.7374083 1.7943186 1.7982837 1.8055088 1.8475091 1.8996608 1.9874971 1.9899958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30743 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446561 -3.2446512 -3.2397199 -3.2397098 -3.2142383 -3.2142267 -1.9876903 -1.9875289 -1.9838751 -1.9836157 -1.9834736 -1.9834425 -1.9815833 -1.9814082 -1.9779588 -1.9779251 -1.9776731 -1.9775284 -1.9771826 -1.9770509 -1.9768041 -1.9766456 -1.9747631 -1.9745024 -1.9732821 -1.9729430 -0.4065855 -0.3146432 -0.1364723 -0.1309455 0.1670638 0.2437948 0.2886631 0.3876658 0.3932827 0.5089024 0.5167698 0.5219761 0.5462038 0.5466641 0.5900825 0.6072028 0.6073453 0.6096496 0.7605091 0.8055556 0.8424378 0.8832621 0.9195596 0.9360794 1.1009803 1.1157920 1.2688951 1.2787340 1.3207798 1.3394223 1.4185126 1.4856850 1.4968080 1.5083842 1.5802189 1.6035879 1.6398353 1.6940926 1.7144321 1.7369339 1.7944198 1.7977309 1.8056997 1.8468836 1.8990905 1.9883257 1.9896959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30631 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252546 -3.2446561 -3.2446512 -3.2397199 -3.2397098 -3.2142383 -3.2142267 -1.9876906 -1.9875284 -1.9838759 -1.9836150 -1.9834736 -1.9834423 -1.9815837 -1.9814078 -1.9779592 -1.9779248 -1.9776738 -1.9775279 -1.9771827 -1.9770502 -1.9768050 -1.9766457 -1.9747641 -1.9745018 -1.9732824 -1.9729422 -0.4067659 -0.3143135 -0.1365812 -0.1309818 0.1670282 0.2442076 0.2882631 0.3873428 0.3933881 0.5090437 0.5167092 0.5219406 0.5461966 0.5466603 0.5899491 0.6072145 0.6073557 0.6096783 0.7603604 0.8057307 0.8422053 0.8837878 0.9199706 0.9363315 1.1009462 1.1158270 1.2687497 1.2785009 1.3205804 1.3397885 1.4180395 1.4854859 1.4968630 1.5085531 1.5802973 1.6034385 1.6393946 1.6945156 1.7142927 1.7364618 1.7945199 1.7971787 1.8058956 1.8462614 1.8985215 1.9891506 1.9893937 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30518 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397199 -3.2397097 -3.2142384 -3.2142266 -1.9876910 -1.9875279 -1.9838766 -1.9836142 -1.9834737 -1.9834421 -1.9815842 -1.9814075 -1.9779596 -1.9779245 -1.9776744 -1.9775274 -1.9771828 -1.9770496 -1.9768059 -1.9766458 -1.9747651 -1.9745011 -1.9732828 -1.9729414 -0.4069458 -0.3139836 -0.1366909 -0.1310181 0.1669933 0.2446214 0.2878639 0.3870200 0.3934926 0.5091770 0.5166486 0.5219088 0.5461895 0.5466565 0.5898161 0.6072263 0.6073661 0.6097071 0.7602128 0.8059108 0.8419733 0.8843137 0.9203803 0.9365832 1.1009123 1.1158619 1.2686047 1.2782622 1.3203768 1.3401566 1.4175754 1.4852871 1.4969191 1.5087228 1.5803722 1.6032894 1.6389572 1.6949396 1.7141418 1.7359919 1.7946190 1.7966269 1.8060962 1.8456424 1.8979538 1.9890895 1.9899717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30405 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397199 -3.2397097 -3.2142384 -3.2142266 -1.9876913 -1.9875275 -1.9838773 -1.9836135 -1.9834737 -1.9834419 -1.9815846 -1.9814072 -1.9779600 -1.9779242 -1.9776750 -1.9775268 -1.9771829 -1.9770489 -1.9768068 -1.9766459 -1.9747662 -1.9745004 -1.9732831 -1.9729406 -0.4071250 -0.3136537 -0.1368012 -0.1310544 0.1669592 0.2450361 0.2874656 0.3866974 0.3935963 0.5093020 0.5165882 0.5218808 0.5461823 0.5466527 0.5896836 0.6072381 0.6073766 0.6097360 0.7600661 0.8060957 0.8417419 0.8848399 0.9207887 0.9368343 1.1008786 1.1158966 1.2684600 1.2780178 1.3201690 1.3405267 1.4171203 1.4850888 1.4969762 1.5088933 1.5804436 1.6031405 1.6385230 1.6953646 1.7139796 1.7355244 1.7947171 1.7960755 1.8063012 1.8450267 1.8973874 1.9887833 1.9907886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30293 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397200 -3.2397097 -3.2142385 -3.2142266 -1.9876916 -1.9875270 -1.9838780 -1.9836128 -1.9834737 -1.9834417 -1.9815851 -1.9814068 -1.9779604 -1.9779239 -1.9776757 -1.9775263 -1.9771829 -1.9770483 -1.9768077 -1.9766460 -1.9747672 -1.9744997 -1.9732834 -1.9729398 -0.4073036 -0.3133237 -0.1369121 -0.1310908 0.1669260 0.2454517 0.2870683 0.3863751 0.3936991 0.5094184 0.5165278 0.5218570 0.5461751 0.5466489 0.5895517 0.6072499 0.6073871 0.6097650 0.7599203 0.8062855 0.8415111 0.8853664 0.9211958 0.9370848 1.1008450 1.1159312 1.2683158 1.2777676 1.3199571 1.3408987 1.4166744 1.4848909 1.4970344 1.5090645 1.5805115 1.6029917 1.6380921 1.6957905 1.7138063 1.7350591 1.7948144 1.7955246 1.8065103 1.8444145 1.8968223 1.9884752 1.9916009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30180 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397200 -3.2397097 -3.2142385 -3.2142265 -1.9876920 -1.9875265 -1.9838788 -1.9836121 -1.9834737 -1.9834415 -1.9815855 -1.9814065 -1.9779608 -1.9779236 -1.9776763 -1.9775257 -1.9771830 -1.9770476 -1.9768086 -1.9766462 -1.9747682 -1.9744990 -1.9732837 -1.9729390 -0.4074816 -0.3129936 -0.1370237 -0.1311272 0.1668935 0.2458682 0.2866719 0.3860531 0.3938011 0.5095261 0.5164674 0.5218376 0.5461679 0.5466451 0.5894202 0.6072618 0.6073978 0.6097940 0.7597756 0.8064802 0.8412809 0.8858931 0.9216015 0.9373348 1.1008116 1.1159658 1.2681719 1.2775114 1.3197412 1.3412727 1.4162376 1.4846935 1.4970937 1.5092364 1.5805757 1.6028432 1.6376646 1.6962174 1.7136222 1.7345961 1.7949107 1.7949741 1.8067232 1.8438057 1.8962585 1.9881654 1.9924083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30068 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446512 -3.2397200 -3.2397096 -3.2142385 -3.2142265 -1.9876923 -1.9875260 -1.9838795 -1.9836114 -1.9834737 -1.9834413 -1.9815860 -1.9814062 -1.9779612 -1.9779233 -1.9776770 -1.9775252 -1.9771831 -1.9770469 -1.9768095 -1.9766463 -1.9747692 -1.9744984 -1.9732841 -1.9729382 -0.4076590 -0.3126634 -0.1371360 -0.1311636 0.1668618 0.2462856 0.2862764 0.3857312 0.3939022 0.5096248 0.5164072 0.5218226 0.5461607 0.5466412 0.5892893 0.6072737 0.6074085 0.6098231 0.7596318 0.8066798 0.8410512 0.8864200 0.9220059 0.9375842 1.1007784 1.1160002 1.2680283 1.2772492 1.3195216 1.3416485 1.4158101 1.4844965 1.4971539 1.5094090 1.5806363 1.6026949 1.6372406 1.6966453 1.7134274 1.7341354 1.7944239 1.7950060 1.8069397 1.8432005 1.8956960 1.9878540 1.9932104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29955 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252545 -3.2446561 -3.2446511 -3.2397200 -3.2397096 -3.2142386 -3.2142265 -1.9876927 -1.9875256 -1.9838802 -1.9836107 -1.9834736 -1.9834412 -1.9815864 -1.9814059 -1.9779616 -1.9779230 -1.9776776 -1.9775246 -1.9771831 -1.9770463 -1.9768104 -1.9766464 -1.9747702 -1.9744977 -1.9732844 -1.9729374 -0.4078357 -0.3123331 -0.1372489 -0.1312001 0.1668309 0.2467039 0.2858819 0.3854097 0.3940025 0.5097142 0.5163470 0.5218124 0.5461535 0.5466374 0.5891589 0.6072857 0.6074192 0.6098523 0.7594890 0.8068842 0.8408221 0.8869472 0.9224090 0.9378331 1.1007454 1.1160344 1.2678852 1.2769807 1.3192982 1.3420263 1.4153917 1.4843000 1.4972150 1.5095823 1.5806932 1.6025468 1.6368200 1.6970742 1.7132222 1.7336770 1.7938741 1.7951003 1.8071596 1.8425989 1.8951348 1.9875411 1.9940066 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29842 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252545 -3.2446562 -3.2446511 -3.2397201 -3.2397096 -3.2142386 -3.2142264 -1.9876930 -1.9875251 -1.9838809 -1.9836100 -1.9834736 -1.9834410 -1.9815869 -1.9814055 -1.9779620 -1.9779227 -1.9776783 -1.9775241 -1.9771832 -1.9770456 -1.9768113 -1.9766465 -1.9747713 -1.9744970 -1.9732847 -1.9729366 -0.4080118 -0.3120027 -0.1373625 -0.1312366 0.1668008 0.2471231 0.2854884 0.3850884 0.3941019 0.5097942 0.5162868 0.5218071 0.5461463 0.5466336 0.5890292 0.6072977 0.6074301 0.6098815 0.7593471 0.8070934 0.8405936 0.8874746 0.9228107 0.9380814 1.1007125 1.1160686 1.2677425 1.2767058 1.3190713 1.3424060 1.4149827 1.4841040 1.4972770 1.5097562 1.5807464 1.6023989 1.6364029 1.6975041 1.7130069 1.7332209 1.7933246 1.7951935 1.8073826 1.8420010 1.8945749 1.9872267 1.9947966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29730 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397201 -3.2397096 -3.2142386 -3.2142264 -1.9876933 -1.9875246 -1.9838816 -1.9836093 -1.9834736 -1.9834408 -1.9815873 -1.9814052 -1.9779624 -1.9779224 -1.9776789 -1.9775236 -1.9771832 -1.9770450 -1.9768122 -1.9766467 -1.9747723 -1.9744963 -1.9732850 -1.9729359 -0.4081873 -0.3116723 -0.1374768 -0.1312731 0.1667714 0.2475432 0.2850959 0.3847673 0.3942004 0.5098646 0.5162268 0.5218069 0.5461390 0.5466297 0.5889001 0.6073097 0.6074410 0.6099108 0.7592062 0.8073075 0.8403657 0.8880022 0.9232110 0.9383291 1.1006798 1.1161027 1.2676001 1.2764245 1.3188409 1.3427877 1.4145829 1.4839085 1.4973399 1.5099308 1.5807959 1.6022511 1.6359894 1.6979349 1.7127816 1.7327671 1.7927754 1.7952856 1.8076086 1.8414069 1.8940163 1.9869111 1.9955797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29617 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397201 -3.2397095 -3.2142387 -3.2142264 -1.9876937 -1.9875242 -1.9838823 -1.9836086 -1.9834736 -1.9834406 -1.9815877 -1.9814049 -1.9779628 -1.9779221 -1.9776795 -1.9775230 -1.9771833 -1.9770443 -1.9768131 -1.9766468 -1.9747733 -1.9744957 -1.9732853 -1.9729351 -0.4083622 -0.3113418 -0.1375917 -0.1313096 0.1667428 0.2479642 0.2847043 0.3844465 0.3942982 0.5099253 0.5161668 0.5218118 0.5461318 0.5466259 0.5887717 0.6073218 0.6074520 0.6099402 0.7590662 0.8075265 0.8401383 0.8885299 0.9236100 0.9385763 1.1006473 1.1161366 1.2674581 1.2761365 1.3186073 1.3431712 1.4141924 1.4837135 1.4974036 1.5101059 1.5808414 1.6021035 1.6355796 1.6983667 1.7125466 1.7323156 1.7922265 1.7953763 1.8078374 1.8408166 1.8934591 1.9865942 1.9963554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29505 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397201 -3.2397095 -3.2142387 -3.2142263 -1.9876940 -1.9875237 -1.9838830 -1.9836079 -1.9834736 -1.9834404 -1.9815882 -1.9814046 -1.9779632 -1.9779218 -1.9776801 -1.9775225 -1.9771833 -1.9770437 -1.9768139 -1.9766469 -1.9747743 -1.9744950 -1.9732856 -1.9729343 -0.4085365 -0.3110112 -0.1377072 -0.1313462 0.1667150 0.2483861 0.2843138 0.3841259 0.3943951 0.5099761 0.5161069 0.5218221 0.5461245 0.5466220 0.5886439 0.6073339 0.6074631 0.6099696 0.7589272 0.8077502 0.8399116 0.8890579 0.9240076 0.9388229 1.1006150 1.1161704 1.2673166 1.2758418 1.3183705 1.3435566 1.4138112 1.4835191 1.4974680 1.5102817 1.5808832 1.6019562 1.6351733 1.6987994 1.7123021 1.7318664 1.7916778 1.7954657 1.8080688 1.8402303 1.8929032 1.9862763 1.9971230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29392 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397095 -3.2142387 -3.2142263 -1.9876943 -1.9875232 -1.9838837 -1.9836072 -1.9834736 -1.9834402 -1.9815886 -1.9814042 -1.9779636 -1.9779215 -1.9776808 -1.9775219 -1.9771834 -1.9770430 -1.9768148 -1.9766471 -1.9747753 -1.9744943 -1.9732859 -1.9729335 -0.4087101 -0.3106805 -0.1378234 -0.1313828 0.1666879 0.2488088 0.2839243 0.3838056 0.3944911 0.5100169 0.5160471 0.5218378 0.5461172 0.5466181 0.5885169 0.6073461 0.6074742 0.6099991 0.7587891 0.8079788 0.8396854 0.8895860 0.9244038 0.9390689 1.1005828 1.1162041 1.2671754 1.2755402 1.3181307 1.3439439 1.4134393 1.4833253 1.4975333 1.5104581 1.5809210 1.6018089 1.6347708 1.6992331 1.7120484 1.7314195 1.7911294 1.7955535 1.8083028 1.8396479 1.8923486 1.9859573 1.9978817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29279 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397095 -3.2142388 -3.2142263 -1.9876947 -1.9875228 -1.9838844 -1.9836066 -1.9834736 -1.9834400 -1.9815890 -1.9814039 -1.9779640 -1.9779212 -1.9776814 -1.9775214 -1.9771834 -1.9770424 -1.9768157 -1.9766472 -1.9747763 -1.9744937 -1.9732862 -1.9729327 -0.4088832 -0.3103498 -0.1379403 -0.1314194 0.1666616 0.2492325 0.2835358 0.3834856 0.3945864 0.5100477 0.5159874 0.5218589 0.5461099 0.5466143 0.5883905 0.6073583 0.6074854 0.6100286 0.7586519 0.8082122 0.8394598 0.8901143 0.9247986 0.9393143 1.1005508 1.1162377 1.2670347 1.2752315 1.3178881 1.3443331 1.4130767 1.4831320 1.4975992 1.5106350 1.5809549 1.6016619 1.6343721 1.6996678 1.7117856 1.7309750 1.7905811 1.7956396 1.8085391 1.8390695 1.8917953 1.9856374 1.9986308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29167 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397094 -3.2142388 -3.2142262 -1.9876950 -1.9875223 -1.9838851 -1.9836059 -1.9834736 -1.9834398 -1.9815895 -1.9814036 -1.9779643 -1.9779209 -1.9776820 -1.9775209 -1.9771835 -1.9770417 -1.9768166 -1.9766474 -1.9747773 -1.9744930 -1.9732865 -1.9729319 -0.4090556 -0.3100190 -0.1380578 -0.1314561 0.1666360 0.2496570 0.2831484 0.3831658 0.3946808 0.5100683 0.5159278 0.5218856 0.5461026 0.5466104 0.5882650 0.6073705 0.6074966 0.6100582 0.7585157 0.8084503 0.8392348 0.8906427 0.9251921 0.9395591 1.1005190 1.1162711 1.2668943 1.2749158 1.3176429 1.3447242 1.4127233 1.4829393 1.4976658 1.5108124 1.5809849 1.6015150 1.6339771 1.7001035 1.7115141 1.7305328 1.7900330 1.7957239 1.8087776 1.8384953 1.8912434 1.9853166 1.9993694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29054 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252544 -3.2446562 -3.2446511 -3.2397202 -3.2397094 -3.2142389 -3.2142262 -1.9876953 -1.9875218 -1.9838858 -1.9836052 -1.9834736 -1.9834396 -1.9815899 -1.9814033 -1.9779647 -1.9779207 -1.9776827 -1.9775203 -1.9771835 -1.9770411 -1.9768174 -1.9766475 -1.9747783 -1.9744923 -1.9732868 -1.9729312 -0.4092273 -0.3096882 -0.1381759 -0.1314927 0.1666111 0.2500824 0.2827620 0.3828463 0.3947745 0.5100789 0.5158682 0.5219177 0.5460953 0.5466065 0.5881402 0.6073828 0.6075080 0.6100879 0.7583804 0.8086933 0.8390104 0.8911713 0.9255841 0.9398034 1.1004874 1.1163044 1.2667544 1.2745927 1.3173952 1.3451171 1.4123793 1.4827472 1.4977331 1.5109904 1.5810108 1.6013683 1.6335860 1.7005401 1.7112339 1.7300929 1.7894850 1.7958061 1.8090184 1.8379253 1.8906928 1.9849951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28941 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397202 -3.2397094 -3.2142389 -3.2142262 -1.9876956 -1.9875214 -1.9838865 -1.9836045 -1.9834736 -1.9834395 -1.9815903 -1.9814030 -1.9779651 -1.9779204 -1.9776833 -1.9775198 -1.9771835 -1.9770404 -1.9768183 -1.9766477 -1.9747793 -1.9744917 -1.9732871 -1.9729304 -0.4093985 -0.3093573 -0.1382947 -0.1315294 0.1665869 0.2505086 0.2823767 0.3825271 0.3948673 0.5100793 0.5158088 0.5219553 0.5460880 0.5466026 0.5880162 0.6073951 0.6075194 0.6101176 0.7582460 0.8089410 0.8387866 0.8916999 0.9259748 0.9400470 1.1004560 1.1163376 1.2666148 1.2742622 1.3171451 1.3455119 1.4120445 1.4825557 1.4978010 1.5111690 1.5810327 1.6012218 1.6331987 1.7009777 1.7109455 1.7296554 1.7889372 1.7958861 1.8092612 1.8373595 1.8901435 1.9846729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28829 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397094 -3.2142389 -3.2142262 -1.9876960 -1.9875209 -1.9838872 -1.9836038 -1.9834736 -1.9834393 -1.9815908 -1.9814026 -1.9779655 -1.9779201 -1.9776839 -1.9775193 -1.9771836 -1.9770398 -1.9768192 -1.9766478 -1.9747803 -1.9744910 -1.9732873 -1.9729296 -0.4095690 -0.3090263 -0.1384142 -0.1315661 0.1665635 0.2509358 0.2819925 0.3822081 0.3949593 0.5100696 0.5157494 0.5219983 0.5460806 0.5465987 0.5878930 0.6074074 0.6075309 0.6101474 0.7581125 0.8091935 0.8385634 0.8922287 0.9263640 0.9402901 1.1004247 1.1163707 1.2664757 1.2739243 1.3168929 1.3459086 1.4117189 1.4823648 1.4978694 1.5113480 1.5810505 1.6010754 1.6328154 1.7014163 1.7106489 1.7292202 1.7883894 1.7959638 1.8095060 1.8367980 1.8895956 1.9843500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28716 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397093 -3.2142390 -3.2142261 -1.9876963 -1.9875204 -1.9838879 -1.9836031 -1.9834736 -1.9834391 -1.9815912 -1.9814023 -1.9779659 -1.9779198 -1.9776845 -1.9775187 -1.9771836 -1.9770391 -1.9768200 -1.9766480 -1.9747813 -1.9744904 -1.9732876 -1.9729288 -0.4097389 -0.3086953 -0.1385343 -0.1316028 0.1665408 0.2513638 0.2816094 0.3818894 0.3950505 0.5100500 0.5156902 0.5220466 0.5460733 0.5465948 0.5877707 0.6074197 0.6075424 0.6101772 0.7579800 0.8094508 0.8383409 0.8927575 0.9267518 0.9405325 1.1003936 1.1164037 1.2663370 1.2735786 1.3166387 1.3463072 1.4114025 1.4821746 1.4979384 1.5115275 1.5810642 1.6009291 1.6324360 1.7018558 1.7103444 1.7287874 1.7878417 1.7960388 1.8097527 1.8362409 1.8890491 1.9840266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28604 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397093 -3.2142390 -3.2142261 -1.9876966 -1.9875200 -1.9838886 -1.9836024 -1.9834735 -1.9834389 -1.9815916 -1.9814020 -1.9779662 -1.9779195 -1.9776851 -1.9775182 -1.9771836 -1.9770385 -1.9768209 -1.9766481 -1.9747823 -1.9744897 -1.9732879 -1.9729281 -0.4099082 -0.3083643 -0.1386550 -0.1316395 0.1665188 0.2517926 0.2812274 0.3815709 0.3951409 0.5100205 0.5156310 0.5221002 0.5460659 0.5465909 0.5876492 0.6074321 0.6075540 0.6102071 0.7578483 0.8097127 0.8381189 0.8932865 0.9271382 0.9407743 1.1003627 1.1164366 1.2661987 1.2732252 1.3163828 1.3467075 1.4110952 1.4819850 1.4980079 1.5117075 1.5810738 1.6007830 1.6320606 1.7022963 1.7100323 1.7283569 1.7872941 1.7961112 1.8100012 1.8356882 1.8885039 1.9837027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28491 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397203 -3.2397093 -3.2142390 -3.2142261 -1.9876969 -1.9875195 -1.9838893 -1.9836017 -1.9834735 -1.9834387 -1.9815921 -1.9814017 -1.9779666 -1.9779192 -1.9776857 -1.9775177 -1.9771836 -1.9770379 -1.9768217 -1.9766483 -1.9747833 -1.9744890 -1.9732882 -1.9729273 -0.4100768 -0.3080333 -0.1387764 -0.1316762 0.1664974 0.2522223 0.2808465 0.3812528 0.3952305 0.5099811 0.5155719 0.5221588 0.5460586 0.5465870 0.5875287 0.6074445 0.6075657 0.6102370 0.7577176 0.8099794 0.8378975 0.8938155 0.9275232 0.9410156 1.1003320 1.1164693 1.2660609 1.2728639 1.3161252 1.3471098 1.4107970 1.4817960 1.4980779 1.5118880 1.5810792 1.6006371 1.6316893 1.7027377 1.7097127 1.7279288 1.7867465 1.7961805 1.8102516 1.8351400 1.8879601 1.9833783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28378 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252543 -3.2446563 -3.2446510 -3.2397204 -3.2397093 -3.2142391 -3.2142260 -1.9876972 -1.9875190 -1.9838900 -1.9836011 -1.9834735 -1.9834385 -1.9815925 -1.9814014 -1.9779670 -1.9779189 -1.9776863 -1.9775171 -1.9771837 -1.9770372 -1.9768226 -1.9766485 -1.9747843 -1.9744884 -1.9732884 -1.9729265 -0.4102448 -0.3077022 -0.1388984 -0.1317129 0.1664768 0.2526529 0.2804668 0.3809349 0.3953193 0.5099322 0.5155130 0.5222223 0.5460512 0.5465831 0.5874091 0.6074570 0.6075774 0.6102670 0.7575878 0.8102509 0.8376767 0.8943445 0.9279067 0.9412562 1.1003014 1.1165019 1.2659234 1.2724947 1.3158662 1.3475138 1.4105079 1.4816078 1.4981483 1.5120689 1.5810805 1.6004913 1.6313220 1.7031801 1.7093859 1.7275030 1.7861988 1.7962468 1.8105037 1.8345965 1.8874176 1.9830536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28266 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252543 -3.2446563 -3.2446510 -3.2397204 -3.2397093 -3.2142391 -3.2142260 -1.9876976 -1.9875186 -1.9838907 -1.9836004 -1.9834735 -1.9834383 -1.9815929 -1.9814010 -1.9779674 -1.9779186 -1.9776870 -1.9775166 -1.9771837 -1.9770366 -1.9768234 -1.9766486 -1.9747853 -1.9744877 -1.9732887 -1.9729257 -0.4104122 -0.3073710 -0.1390211 -0.1317496 0.1664569 0.2530844 0.2800882 0.3806173 0.3954074 0.5098738 0.5154541 0.5222906 0.5460438 0.5465792 0.5872904 0.6074694 0.6075893 0.6102971 0.7574588 0.8105270 0.8374566 0.8948736 0.9282888 0.9414962 1.1002711 1.1165344 1.2657864 1.2721173 1.3156059 1.3479197 1.4102278 1.4814202 1.4982191 1.5122503 1.5810776 1.6003456 1.6309588 1.7036235 1.7090520 1.7270796 1.7856512 1.7963097 1.8107574 1.8340575 1.8868765 1.9827286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 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 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 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 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 865.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28153 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252542 -3.2446563 -3.2446510 -3.2397204 -3.2397092 -3.2142391 -3.2142260 -1.9876979 -1.9875181 -1.9838914 -1.9835997 -1.9834735 -1.9834381 -1.9815933 -1.9814007 -1.9779677 -1.9779183 -1.9776876 -1.9775161 -1.9771837 -1.9770359 -1.9768243 -1.9766488 -1.9747863 -1.9744871 -1.9732890 -1.9729250 -0.4105790 -0.3070399 -0.1391444 -0.1317864 0.1664376 0.2535167 0.2797107 0.3802999 0.3954946 0.5098062 0.5153954 0.5223634 0.5460364 0.5465753 0.5871726 0.6074819 0.6076011 0.6103271 0.7573308 0.8108077 0.8372371 0.8954028 0.9286694 0.9417355 1.1002409 1.1165668 1.2656499 1.2717317 1.3153445 1.3483274 1.4099566 1.4812332 1.4982903 1.5124321 1.5810704 1.6002000 1.6305997 1.7040678 1.7087113 1.7266586 1.7851034 1.7963690 1.8110128 1.8335233 1.8863368 1.9824033 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 74 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28041 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397203 -3.2397092 -3.2142390 -3.2142259 -1.9876946 -1.9874802 -1.9838915 -1.9835990 -1.9834244 -1.9834206 -1.9815788 -1.9813943 -1.9779455 -1.9779105 -1.9776693 -1.9775125 -1.9771812 -1.9770352 -1.9768218 -1.9766365 -1.9747872 -1.9744859 -1.9732892 -1.9729241 -0.4107451 -0.3067087 -0.1392683 -0.1318231 0.1664192 0.2539498 0.2793345 0.3799836 0.3955811 0.5097298 0.5153508 0.5224415 0.5460308 0.5465722 0.5870558 0.6074954 0.6076131 0.6103673 0.7572042 0.8110932 0.8370210 0.8959320 0.9290489 0.9419822 1.1002125 1.1165991 1.2655157 1.2713379 1.3150861 1.3487372 1.4096976 1.4810480 1.4983629 1.5126143 1.5810591 1.6000598 1.6302452 1.7045132 1.7083653 1.7262416 1.7845581 1.7964303 1.8112699 1.8330003 1.8858064 1.9821218 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27928 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397203 -3.2397091 -3.2142391 -3.2142259 -1.9876949 -1.9874799 -1.9838922 -1.9835983 -1.9834242 -1.9834206 -1.9815793 -1.9813939 -1.9779459 -1.9779102 -1.9776699 -1.9775120 -1.9771813 -1.9770346 -1.9768226 -1.9766367 -1.9747882 -1.9744853 -1.9732895 -1.9729233 -0.4109107 -0.3063775 -0.1393929 -0.1318598 0.1664012 0.2543838 0.2789594 0.3796669 0.3956669 0.5096442 0.5152923 0.5225227 0.5460234 0.5465683 0.5869401 0.6075080 0.6076251 0.6103975 0.7570780 0.8113833 0.8368027 0.8964611 0.9294267 0.9422203 1.1001827 1.1166312 1.2653800 1.2709356 1.3148230 1.3491486 1.4094442 1.4808625 1.4984348 1.5127969 1.5810435 1.5999145 1.6298944 1.7049594 1.7080116 1.7258253 1.7840101 1.7964821 1.8115285 1.8324756 1.8852694 1.9817965 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 74 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27815 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397204 -3.2397091 -3.2142391 -3.2142259 -1.9876952 -1.9874796 -1.9838929 -1.9835976 -1.9834240 -1.9834206 -1.9815797 -1.9813936 -1.9779463 -1.9779099 -1.9776704 -1.9775114 -1.9771813 -1.9770340 -1.9768235 -1.9766369 -1.9747891 -1.9744846 -1.9732897 -1.9729225 -0.4110755 -0.3060463 -0.1395181 -0.1318965 0.1663840 0.2548187 0.2785855 0.3793504 0.3957518 0.5095500 0.5152338 0.5226079 0.5460160 0.5465644 0.5868253 0.6075205 0.6076372 0.6104277 0.7569526 0.8116781 0.8365851 0.8969902 0.9298030 0.9424578 1.1001531 1.1166632 1.2652447 1.2705248 1.3145595 1.3495617 1.4091995 1.4806777 1.4985069 1.5129798 1.5810236 1.5997694 1.6295479 1.7054066 1.7076516 1.7254114 1.7834621 1.7965298 1.8117885 1.8319558 1.8847339 1.9814710 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27703 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446485 -3.2397204 -3.2397091 -3.2142391 -3.2142258 -1.9876956 -1.9874793 -1.9838935 -1.9835970 -1.9834239 -1.9834206 -1.9815801 -1.9813933 -1.9779466 -1.9779096 -1.9776709 -1.9775109 -1.9771813 -1.9770333 -1.9768243 -1.9766371 -1.9747901 -1.9744840 -1.9732900 -1.9729218 -0.4112398 -0.3057151 -0.1396439 -0.1319332 0.1663673 0.2552543 0.2782128 0.3790342 0.3958360 0.5094473 0.5151755 0.5226968 0.5460086 0.5465604 0.5867116 0.6075331 0.6076493 0.6104580 0.7568281 0.8119774 0.8363680 0.8975194 0.9301778 0.9426946 1.1001237 1.1166951 1.2651099 1.2701055 1.3142955 1.3499766 1.4089635 1.4804936 1.4985793 1.5131632 1.5809995 1.5996243 1.6292056 1.7058547 1.7072856 1.7249999 1.7829138 1.7965732 1.8120501 1.8314410 1.8841997 1.9811455 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27590 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446563 -3.2446484 -3.2397204 -3.2397091 -3.2142392 -3.2142258 -1.9876959 -1.9874790 -1.9838942 -1.9835963 -1.9834237 -1.9834206 -1.9815806 -1.9813930 -1.9779470 -1.9779093 -1.9776715 -1.9775104 -1.9771813 -1.9770327 -1.9768252 -1.9766374 -1.9747911 -1.9744833 -1.9732902 -1.9729210 -0.4114034 -0.3053839 -0.1397704 -0.1319699 0.1663513 0.2556909 0.2778413 0.3787183 0.3959194 0.5093365 0.5151173 0.5227891 0.5460012 0.5465565 0.5865990 0.6075457 0.6076615 0.6104884 0.7567044 0.8122814 0.8361516 0.8980484 0.9305511 0.9429308 1.1000944 1.1167269 1.2649755 1.2696776 1.3140313 1.3503933 1.4087360 1.4803102 1.4986518 1.5133469 1.5809711 1.5994794 1.6288675 1.7063038 1.7069138 1.7245908 1.7823654 1.7966121 1.8123131 1.8309312 1.8836669 1.9808199 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 74 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27477 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446564 -3.2446484 -3.2397204 -3.2397090 -3.2142392 -3.2142258 -1.9876962 -1.9874788 -1.9838949 -1.9835956 -1.9834236 -1.9834205 -1.9815810 -1.9813926 -1.9779474 -1.9779090 -1.9776720 -1.9775098 -1.9771813 -1.9770321 -1.9768260 -1.9766376 -1.9747921 -1.9744827 -1.9732904 -1.9729203 -0.4115664 -0.3050526 -0.1398975 -0.1320066 0.1663360 0.2561282 0.2774711 0.3784028 0.3960021 0.5092176 0.5150592 0.5228846 0.5459937 0.5465526 0.5864874 0.6075584 0.6076738 0.6105187 0.7565817 0.8125900 0.8359358 0.8985775 0.9309230 0.9431663 1.1000654 1.1167585 1.2648416 1.2692409 1.3137671 1.3508118 1.4085170 1.4801276 1.4987246 1.5135309 1.5809385 1.5993346 1.6285337 1.7065364 1.7067539 1.7241841 1.7818168 1.7966464 1.8125776 1.8304264 1.8831356 1.9804944 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 74 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27365 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252607 -5.7252541 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142392 -3.2142258 -1.9876965 -1.9874785 -1.9838955 -1.9835950 -1.9834234 -1.9834205 -1.9815814 -1.9813923 -1.9779477 -1.9779087 -1.9776725 -1.9775093 -1.9771813 -1.9770315 -1.9768268 -1.9766378 -1.9747930 -1.9744820 -1.9732907 -1.9729195 -0.4117287 -0.3047214 -0.1400252 -0.1320433 0.1663212 0.2565664 0.2771021 0.3780875 0.3960840 0.5090910 0.5150013 0.5229831 0.5459863 0.5465486 0.5863769 0.6075710 0.6076861 0.6105491 0.7564598 0.8129031 0.8357207 0.8991064 0.9312934 0.9434012 1.1000365 1.1167900 1.2647081 1.2687954 1.3135031 1.3512321 1.4083065 1.4799458 1.4987975 1.5137153 1.5809016 1.5991899 1.6282041 1.7061535 1.7072048 1.7237797 1.7812680 1.7966759 1.8128434 1.8299267 1.8826056 1.9801690 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27252 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252541 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142393 -3.2142257 -1.9876968 -1.9874782 -1.9838962 -1.9835943 -1.9834233 -1.9834205 -1.9815818 -1.9813920 -1.9779481 -1.9779084 -1.9776730 -1.9775088 -1.9771813 -1.9770308 -1.9768277 -1.9766381 -1.9747940 -1.9744814 -1.9732909 -1.9729187 -0.4118905 -0.3043902 -0.1401535 -0.1320800 0.1663071 0.2570054 0.2767343 0.3777725 0.3961652 0.5089569 0.5149434 0.5230843 0.5459789 0.5465447 0.5862675 0.6075837 0.6076985 0.6105796 0.7563387 0.8132208 0.8355061 0.8996353 0.9316623 0.9436354 1.1000079 1.1168214 1.2645751 1.2683411 1.3132393 1.3516541 1.4081043 1.4797647 1.4988704 1.5138999 1.5808604 1.5990453 1.6278788 1.7057654 1.7076568 1.7233778 1.7807190 1.7967004 1.8131106 1.8294322 1.8820770 1.9798437 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27140 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142393 -3.2142257 -1.9876971 -1.9874779 -1.9838968 -1.9835936 -1.9834231 -1.9834205 -1.9815823 -1.9813917 -1.9779485 -1.9779081 -1.9776735 -1.9775083 -1.9771813 -1.9770302 -1.9768285 -1.9766383 -1.9747950 -1.9744807 -1.9732911 -1.9729180 -0.4120516 -0.3040591 -0.1402825 -0.1321167 0.1662937 0.2574452 0.2763678 0.3774579 0.3962456 0.5088155 0.5148857 0.5231881 0.5459714 0.5465407 0.5861592 0.6075964 0.6077109 0.6106101 0.7562185 0.8135431 0.8352923 0.9001641 0.9320297 0.9438690 1.0999794 1.1168527 1.2644425 1.2678779 1.3129760 1.3520779 1.4079104 1.4795843 1.4989435 1.5140849 1.5808151 1.5989009 1.6275578 1.7053722 1.7081096 1.7229783 1.7801697 1.7967198 1.8133792 1.8289429 1.8815499 1.9795185 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27027 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397205 -3.2397090 -3.2142393 -3.2142257 -1.9876974 -1.9874776 -1.9838975 -1.9835930 -1.9834230 -1.9834204 -1.9815827 -1.9813914 -1.9779488 -1.9779078 -1.9776740 -1.9775077 -1.9771813 -1.9770296 -1.9768293 -1.9766386 -1.9747959 -1.9744801 -1.9732914 -1.9729172 -0.4122120 -0.3037279 -0.1404121 -0.1321533 0.1662808 0.2578859 0.2760026 0.3771435 0.3963252 0.5086671 0.5148281 0.5232941 0.5459640 0.5465368 0.5860521 0.6076091 0.6077234 0.6106406 0.7560992 0.8138698 0.8350790 0.9006929 0.9323957 0.9441019 1.0999511 1.1168838 1.2643104 1.2674058 1.3127133 1.3525034 1.4077246 1.4794048 1.4990166 1.5142702 1.5807654 1.5987565 1.6272411 1.7049740 1.7085635 1.7225812 1.7796201 1.7967338 1.8136490 1.8284588 1.8810242 1.9791934 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 74 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26914 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397205 -3.2397089 -3.2142393 -3.2142256 -1.9876977 -1.9874773 -1.9838981 -1.9835923 -1.9834228 -1.9834204 -1.9815831 -1.9813910 -1.9779492 -1.9779075 -1.9776745 -1.9775072 -1.9771813 -1.9770290 -1.9768301 -1.9766388 -1.9747969 -1.9744795 -1.9732916 -1.9729165 -0.4123719 -0.3033967 -0.1405423 -0.1321899 0.1662685 0.2583274 0.2756387 0.3768295 0.3964042 0.5085117 0.5147707 0.5234023 0.5459565 0.5465328 0.5859461 0.6076219 0.6077360 0.6106712 0.7559807 0.8142011 0.8348664 0.9012215 0.9327601 0.9443341 1.0999230 1.1169149 1.2641787 1.2669246 1.3124514 1.3529306 1.4075468 1.4792260 1.4990897 1.5144558 1.5807116 1.5986122 1.6269287 1.7045711 1.7090182 1.7221865 1.7790703 1.7967425 1.8139202 1.8279801 1.8804999 1.9788686 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26802 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397206 -3.2397089 -3.2142394 -3.2142256 -1.9876980 -1.9874770 -1.9838988 -1.9835916 -1.9834226 -1.9834204 -1.9815835 -1.9813907 -1.9779495 -1.9779072 -1.9776751 -1.9775067 -1.9771812 -1.9770283 -1.9768309 -1.9766391 -1.9747979 -1.9744788 -1.9732918 -1.9729157 -0.4125311 -0.3030656 -0.1406731 -0.1322265 0.1662568 0.2587697 0.2752760 0.3765158 0.3964824 0.5083497 0.5147133 0.5235124 0.5459491 0.5465289 0.5858413 0.6076346 0.6077486 0.6107018 0.7558631 0.8145368 0.8346545 0.9017499 0.9331230 0.9445657 1.0998951 1.1169458 1.2640475 1.2664345 1.3121903 1.3533596 1.4073770 1.4790480 1.4991627 1.5146416 1.5806536 1.5984680 1.6266207 1.7041636 1.7094739 1.7217942 1.7785201 1.7967455 1.8141925 1.8275068 1.8799770 1.9785440 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26689 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397206 -3.2397089 -3.2142394 -3.2142256 -1.9876983 -1.9874767 -1.9838994 -1.9835910 -1.9834225 -1.9834203 -1.9815839 -1.9813904 -1.9779499 -1.9779069 -1.9776756 -1.9775062 -1.9771812 -1.9770277 -1.9768317 -1.9766393 -1.9747988 -1.9744782 -1.9732920 -1.9729149 -0.4126896 -0.3027345 -0.1408045 -0.1322631 0.1662457 0.2592128 0.2749147 0.3762024 0.3965598 0.5081812 0.5146561 0.5236242 0.5459416 0.5465249 0.5857377 0.6076474 0.6077613 0.6107324 0.7557463 0.8148770 0.8344432 0.9022783 0.9334845 0.9447966 1.0998673 1.1169765 1.2639168 1.2659354 1.3119303 1.3537903 1.4072151 1.4788708 1.4992357 1.5148276 1.5805914 1.5983239 1.6263168 1.7037517 1.7099306 1.7214043 1.7779696 1.7967429 1.8144661 1.8270389 1.8794556 1.9782197 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 74 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26577 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252608 -5.7252540 -3.2446564 -3.2446484 -3.2397206 -3.2397089 -3.2142394 -3.2142255 -1.9876986 -1.9874765 -1.9839000 -1.9835903 -1.9834223 -1.9834203 -1.9815844 -1.9813901 -1.9779503 -1.9779066 -1.9776761 -1.9775057 -1.9771812 -1.9770271 -1.9768326 -1.9766396 -1.9747998 -1.9744776 -1.9732922 -1.9729142 -0.4128475 -0.3024035 -0.1409366 -0.1322997 0.1662351 0.2596567 0.2745547 0.3758894 0.3966366 0.5080064 0.5145991 0.5237375 0.5459341 0.5465210 0.5856353 0.6076602 0.6077740 0.6107630 0.7556303 0.8152217 0.8342325 0.9028064 0.9338444 0.9450269 1.0998398 1.1170072 1.2637865 1.2654271 1.3116715 1.3542227 1.4070609 1.4786944 1.4993086 1.5150140 1.5805251 1.5981799 1.6260173 1.7033355 1.7103882 1.7210168 1.7774187 1.7967344 1.8147409 1.8265764 1.8789356 1.9778957 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26464 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252540 -3.2446565 -3.2446484 -3.2397206 -3.2397088 -3.2142395 -3.2142255 -1.9876989 -1.9874762 -1.9839007 -1.9835897 -1.9834222 -1.9834203 -1.9815848 -1.9813898 -1.9779506 -1.9779063 -1.9776766 -1.9775051 -1.9771812 -1.9770265 -1.9768334 -1.9766398 -1.9748007 -1.9744769 -1.9732925 -1.9729134 -0.4130048 -0.3020725 -0.1410692 -0.1323362 0.1662252 0.2601014 0.2741960 0.3755767 0.3967126 0.5078255 0.5145421 0.5238521 0.5459267 0.5465170 0.5855341 0.6076730 0.6077868 0.6107937 0.7555151 0.8155708 0.8340225 0.9033345 0.9342028 0.9452564 1.0998124 1.1170377 1.2636567 1.2649099 1.3114140 1.3546568 1.4069143 1.4785189 1.4993814 1.5152005 1.5804546 1.5980360 1.6257221 1.7029153 1.7108467 1.7206318 1.7768675 1.7967199 1.8150168 1.8261195 1.8784171 1.9775720 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 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26351 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397206 -3.2397088 -3.2142395 -3.2142255 -1.9876992 -1.9874759 -1.9839013 -1.9835890 -1.9834220 -1.9834203 -1.9815852 -1.9813895 -1.9779510 -1.9779060 -1.9776771 -1.9775046 -1.9771811 -1.9770259 -1.9768342 -1.9766401 -1.9748017 -1.9744763 -1.9732927 -1.9729127 -0.4131615 -0.3017415 -0.1412025 -0.1323727 0.1662158 0.2605469 0.2738387 0.3752643 0.3967879 0.5076387 0.5144854 0.5239679 0.5459192 0.5465131 0.5854341 0.6076858 0.6077997 0.6108244 0.7554008 0.8159242 0.8338132 0.9038623 0.9345597 0.9454853 1.0997853 1.1170681 1.2635273 1.2643836 1.3111578 1.3550925 1.4067754 1.4783441 1.4994540 1.5153872 1.5803801 1.5978922 1.6254311 1.7024910 1.7113061 1.7202491 1.7763159 1.7966994 1.8152938 1.8256681 1.8778999 1.9772486 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 74 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)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26239 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397207 -3.2397088 -3.2142395 -3.2142255 -1.9876995 -1.9874756 -1.9839019 -1.9835884 -1.9834219 -1.9834202 -1.9815856 -1.9813891 -1.9779513 -1.9779057 -1.9776776 -1.9775041 -1.9771811 -1.9770253 -1.9768350 -1.9766403 -1.9748026 -1.9744757 -1.9732929 -1.9729119 -0.4133175 -0.3014106 -0.1413363 -0.1324092 0.1662069 0.2609933 0.2734827 0.3749522 0.3968625 0.5074461 0.5144287 0.5240848 0.5459117 0.5465091 0.5853354 0.6076986 0.6078126 0.6108552 0.7552874 0.8162821 0.8336045 0.9043899 0.9349150 0.9457135 1.0997583 1.1170984 1.2633984 1.2638482 1.3109032 1.3555300 1.4066438 1.4781702 1.4995264 1.5155742 1.5803015 1.5977485 1.6251444 1.7020630 1.7117665 1.7198689 1.7757639 1.7966727 1.8155719 1.8252223 1.8773843 1.9769256 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 74 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)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26126 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397207 -3.2397088 -3.2142396 -3.2142254 -1.9876998 -1.9874753 -1.9839026 -1.9835877 -1.9834217 -1.9834202 -1.9815860 -1.9813888 -1.9779517 -1.9779054 -1.9776780 -1.9775036 -1.9771811 -1.9770247 -1.9768357 -1.9766406 -1.9748036 -1.9744751 -1.9732931 -1.9729112 -0.4134729 -0.3010797 -0.1414708 -0.1324457 0.1661986 0.2614404 0.2731281 0.3746406 0.3969363 0.5072480 0.5143722 0.5242024 0.5459042 0.5465052 0.5852378 0.6077115 0.6078256 0.6108859 0.7551747 0.8166444 0.8333965 0.9049174 0.9352689 0.9459410 1.0997315 1.1171286 1.2632700 1.2633037 1.3106503 1.3559691 1.4065196 1.4779971 1.4995985 1.5157613 1.5802190 1.5976048 1.6248620 1.7016313 1.7122279 1.7194911 1.7752115 1.7966397 1.8158510 1.8247822 1.8768701 1.9766030 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 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 0.26014 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397088 -3.2142396 -3.2142255 -1.9877061 -1.9874755 -1.9839032 -1.9835871 -1.9834329 -1.9834228 -1.9815864 -1.9813885 -1.9779520 -1.9779052 -1.9776785 -1.9775031 -1.9771844 -1.9770572 -1.9768381 -1.9766412 -1.9748133 -1.9744880 -1.9733009 -1.9729104 -0.4136276 -0.3007494 -0.1416068 -0.1324821 0.1661909 0.2618883 0.2727745 0.3743292 0.3970092 0.5070443 0.5143105 0.5243206 0.5458968 0.5465012 0.5851412 0.6077243 0.6078200 0.6109167 0.7550627 0.8170109 0.8331891 0.9054446 0.9356191 0.9461678 1.0997050 1.1171586 1.2627487 1.2631412 1.3103990 1.3564054 1.4064019 1.4778242 1.4996704 1.5159481 1.5801308 1.5974613 1.6245811 1.7011890 1.7126901 1.7191158 1.7746517 1.7965929 1.8161310 1.8243477 1.8763574 1.9762802 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)) : 0.050 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 0.25901 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397087 -3.2142396 -3.2142254 -1.9877064 -1.9874752 -1.9839038 -1.9835864 -1.9834327 -1.9834228 -1.9815868 -1.9813882 -1.9779524 -1.9779049 -1.9776790 -1.9775025 -1.9771844 -1.9770566 -1.9768389 -1.9766415 -1.9748142 -1.9744874 -1.9733011 -1.9729097 -0.4137818 -0.3004187 -0.1417425 -0.1325185 0.1661837 0.2623370 0.2724227 0.3740182 0.3970816 0.5068354 0.5142543 0.5244396 0.5458893 0.5464972 0.5850462 0.6077372 0.6078330 0.6109475 0.7549516 0.8173819 0.8329825 0.9059716 0.9359699 0.9463939 1.0996786 1.1171885 1.2621862 1.2630138 1.3101496 1.3568479 1.4062920 1.4776529 1.4997419 1.5161356 1.5800404 1.5973178 1.6243070 1.7007503 1.7131533 1.7187429 1.7740985 1.7965471 1.8164121 1.8239190 1.8758461 1.9759584 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 74 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)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25788 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397087 -3.2142397 -3.2142254 -1.9877067 -1.9874750 -1.9839044 -1.9835858 -1.9834325 -1.9834227 -1.9815872 -1.9813879 -1.9779527 -1.9779046 -1.9776795 -1.9775020 -1.9771844 -1.9770560 -1.9768397 -1.9766417 -1.9748151 -1.9744868 -1.9733013 -1.9729090 -0.4139352 -0.3000880 -0.1418787 -0.1325549 0.1661770 0.2627865 0.2720722 0.3737076 0.3971534 0.5066213 0.5141983 0.5245590 0.5458818 0.5464933 0.5849525 0.6077501 0.6078461 0.6109783 0.7548414 0.8177571 0.8327764 0.9064983 0.9363191 0.9466193 1.0996524 1.1172183 1.2616148 1.2628868 1.3099021 1.3572920 1.4061892 1.4774823 1.4998131 1.5163232 1.5799461 1.5971744 1.6240371 1.7003084 1.7136174 1.7183724 1.7735448 1.7964948 1.8166941 1.8234961 1.8753363 1.9756370 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 74 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 0.25676 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252609 -5.7252539 -3.2446565 -3.2446483 -3.2397220 -3.2397087 -3.2142397 -3.2142254 -1.9877070 -1.9874747 -1.9839051 -1.9835851 -1.9834324 -1.9834227 -1.9815876 -1.9813876 -1.9779530 -1.9779043 -1.9776800 -1.9775015 -1.9771844 -1.9770554 -1.9768406 -1.9766420 -1.9748161 -1.9744863 -1.9733014 -1.9729082 -0.4140881 -0.2997574 -0.1420156 -0.1325912 0.1661708 0.2632368 0.2717232 0.3733973 0.3972244 0.5064021 0.5141424 0.5246787 0.5458743 0.5464893 0.5848601 0.6077630 0.6078592 0.6110092 0.7547320 0.8181366 0.8325711 0.9070248 0.9366668 0.9468440 1.0996264 1.1172480 1.2610345 1.2627603 1.3096566 1.3577377 1.4060932 1.4773127 1.4998840 1.5165109 1.5798481 1.5970311 1.6237712 1.6998633 1.7140825 1.7180044 1.7729907 1.7964358 1.8169771 1.8230790 1.8748280 1.9753161 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)) : 0.010 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 0.25563 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252539 -3.2446565 -3.2446483 -3.2397221 -3.2397087 -3.2142397 -3.2142254 -1.9877073 -1.9874744 -1.9839057 -1.9835845 -1.9834322 -1.9834227 -1.9815880 -1.9813873 -1.9779534 -1.9779040 -1.9776805 -1.9775010 -1.9771843 -1.9770548 -1.9768414 -1.9766423 -1.9748170 -1.9744857 -1.9733016 -1.9729075 -0.4142403 -0.2994269 -0.1421530 -0.1326275 0.1661651 0.2636879 0.2713755 0.3730875 0.3972947 0.5061781 0.5140866 0.5247987 0.5458669 0.5464854 0.5847689 0.6077759 0.6078724 0.6110400 0.7546233 0.8185204 0.8323664 0.9075510 0.9370130 0.9470679 1.0996005 1.1172775 1.2604453 1.2626343 1.3094132 1.3581851 1.4060041 1.4771439 1.4999544 1.5166987 1.5797463 1.5968878 1.6235095 1.6994153 1.7145484 1.7176387 1.7724361 1.7963702 1.8172608 1.8226677 1.8743211 1.9749957 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)) : 0.060 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 0.25450 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446483 -3.2397221 -3.2397086 -3.2142398 -3.2142253 -1.9877077 -1.9874741 -1.9839063 -1.9835839 -1.9834320 -1.9834226 -1.9815884 -1.9813870 -1.9779537 -1.9779037 -1.9776810 -1.9775005 -1.9771843 -1.9770542 -1.9768422 -1.9766425 -1.9748179 -1.9744851 -1.9733017 -1.9729067 -0.4143918 -0.2990964 -0.1422910 -0.1326637 0.1661599 0.2641397 0.2710293 0.3727779 0.3973643 0.5059492 0.5140310 0.5249188 0.5458594 0.5464814 0.5846791 0.6077888 0.6078857 0.6110709 0.7545155 0.8189084 0.8321624 0.9080769 0.9373576 0.9472912 1.0995749 1.1173069 1.2598473 1.2625088 1.3091719 1.3586340 1.4059216 1.4769761 1.5000243 1.5168867 1.5796408 1.5967446 1.6232519 1.6989644 1.7150153 1.7172756 1.7718811 1.7962978 1.8175454 1.8222623 1.8738158 1.9746757 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 74 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)) : 0.120 3524.606 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 0.25338 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446483 -3.2397221 -3.2397086 -3.2142398 -3.2142253 -1.9877080 -1.9874738 -1.9839069 -1.9835832 -1.9834319 -1.9834226 -1.9815888 -1.9813867 -1.9779541 -1.9779034 -1.9776814 -1.9775000 -1.9771842 -1.9770536 -1.9768430 -1.9766428 -1.9748188 -1.9744845 -1.9733019 -1.9729060 -0.4145427 -0.2987661 -0.1424296 -0.1326999 0.1661553 0.2645923 0.2706845 0.3724688 0.3974332 0.5057156 0.5139756 0.5250389 0.5458519 0.5464775 0.5845906 0.6078017 0.6078990 0.6111018 0.7544085 0.8193006 0.8319591 0.9086025 0.9377007 0.9475138 1.0995495 1.1173362 1.2592406 1.2623837 1.3089328 1.3590846 1.4058457 1.4768091 1.5000938 1.5170747 1.5795317 1.5966015 1.6229982 1.6985108 1.7154831 1.7169148 1.7713255 1.7962185 1.8178308 1.8218628 1.8733119 1.9743562 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 74 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)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25225 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446483 -3.2397221 -3.2397086 -3.2142398 -3.2142253 -1.9877083 -1.9874735 -1.9839075 -1.9835826 -1.9834317 -1.9834226 -1.9815892 -1.9813863 -1.9779544 -1.9779032 -1.9776819 -1.9774995 -1.9771842 -1.9770529 -1.9768438 -1.9766431 -1.9748198 -1.9744840 -1.9733020 -1.9729053 -0.4146930 -0.2984358 -0.1425688 -0.1327361 0.1661511 0.2650457 0.2703412 0.3721600 0.3975015 0.5054774 0.5139203 0.5251589 0.5458444 0.5464736 0.5845033 0.6078146 0.6079123 0.6111327 0.7543022 0.8196970 0.8317564 0.9091278 0.9380422 0.9477356 1.0995243 1.1173653 1.2586252 1.2622592 1.3086959 1.3595367 1.4057763 1.4766430 1.5001627 1.5172628 1.5794191 1.5964585 1.6227486 1.6980545 1.7159519 1.7165565 1.7707695 1.7961324 1.8181168 1.8214693 1.8728096 1.9740373 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 74 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 0.25113 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397221 -3.2397086 -3.2142398 -3.2142252 -1.9877086 -1.9874733 -1.9839081 -1.9835820 -1.9834315 -1.9834225 -1.9815896 -1.9813860 -1.9779547 -1.9779029 -1.9776824 -1.9774990 -1.9771842 -1.9770523 -1.9768446 -1.9766434 -1.9748207 -1.9744834 -1.9733022 -1.9729045 -0.4148427 -0.2981056 -0.1427086 -0.1327722 0.1661474 0.2654999 0.2699993 0.3718517 0.3975690 0.5052348 0.5138652 0.5252788 0.5458370 0.5464696 0.5844174 0.6078275 0.6079257 0.6111636 0.7541967 0.8200976 0.8315545 0.9096527 0.9383821 0.9479568 1.0994992 1.1173944 1.2580011 1.2621351 1.3084614 1.3599904 1.4057133 1.4764778 1.5002311 1.5174509 1.5793030 1.5963156 1.6225029 1.6975958 1.7162007 1.7164215 1.7702130 1.7960394 1.8184036 1.8210818 1.8723087 1.9737188 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 74 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)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142399 -3.2142252 -1.9877089 -1.9874730 -1.9839087 -1.9835813 -1.9834314 -1.9834225 -1.9815900 -1.9813857 -1.9779551 -1.9779026 -1.9776829 -1.9774985 -1.9771841 -1.9770517 -1.9768454 -1.9766437 -1.9748216 -1.9744828 -1.9733023 -1.9729038 -0.4149917 -0.2977756 -0.1428489 -0.1328082 0.1661441 0.2659548 0.2696589 0.3715437 0.3976358 0.5049877 0.5138102 0.5253984 0.5458295 0.5464657 0.5843328 0.6078405 0.6079392 0.6111946 0.7540920 0.8205024 0.8313532 0.9101774 0.9387205 0.9481771 1.0994744 1.1174233 1.2573685 1.2620115 1.3082291 1.3604457 1.4056565 1.4763136 1.5002988 1.5176391 1.5791836 1.5961727 1.6222611 1.6971346 1.7158472 1.7168921 1.7696560 1.7959394 1.8186910 1.8207002 1.8718093 1.9734009 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)) : 0.060 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 0.24887 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142399 -3.2142252 -1.9877092 -1.9874727 -1.9839093 -1.9835807 -1.9834312 -1.9834225 -1.9815904 -1.9813854 -1.9779554 -1.9779023 -1.9776833 -1.9774979 -1.9771841 -1.9770511 -1.9768462 -1.9766440 -1.9748225 -1.9744823 -1.9733024 -1.9729031 -0.4151400 -0.2974456 -0.1429898 -0.1328443 0.1661413 0.2664105 0.2693200 0.3712361 0.3977020 0.5047364 0.5137554 0.5255177 0.5458220 0.5464617 0.5842496 0.6078534 0.6079526 0.6112255 0.7539881 0.8209113 0.8311526 0.9107016 0.9390573 0.9483968 1.0994497 1.1174521 1.2567275 1.2618884 1.3079993 1.3609025 1.4056058 1.4761502 1.5003659 1.5178273 1.5790608 1.5960299 1.6220232 1.6966712 1.7154963 1.7173636 1.7690985 1.7958325 1.8189790 1.8203247 1.8713115 1.9730835 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)) : 0.060 5286.909 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 0.24775 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252610 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142399 -3.2142251 -1.9877095 -1.9874724 -1.9839099 -1.9835801 -1.9834310 -1.9834225 -1.9815907 -1.9813851 -1.9779557 -1.9779020 -1.9776838 -1.9774974 -1.9771840 -1.9770505 -1.9768470 -1.9766442 -1.9748234 -1.9744817 -1.9733026 -1.9729023 -0.4152877 -0.2971158 -0.1431313 -0.1328802 0.1661390 0.2668669 0.2689826 0.3709289 0.3977675 0.5044808 0.5137007 0.5256367 0.5458146 0.5464578 0.5841676 0.6078663 0.6079662 0.6112565 0.7538850 0.8213242 0.8309527 0.9112255 0.9393926 0.9486157 1.0994253 1.1174807 1.2560781 1.2617658 1.3077719 1.3613609 1.4055612 1.4759878 1.5004324 1.5180155 1.5789347 1.5958871 1.6217891 1.6962056 1.7151477 1.7178360 1.7685405 1.7957185 1.8192676 1.8199552 1.8708152 1.9727666 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)) : 0.060 5286.909 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 0.24662 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252538 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142400 -3.2142251 -1.9877098 -1.9874721 -1.9839105 -1.9835794 -1.9834309 -1.9834224 -1.9815911 -1.9813848 -1.9779561 -1.9779017 -1.9776842 -1.9774969 -1.9771840 -1.9770499 -1.9768478 -1.9766445 -1.9748243 -1.9744811 -1.9733027 -1.9729016 -0.4154348 -0.2967861 -0.1432733 -0.1329162 0.1661372 0.2673241 0.2686467 0.3706221 0.3978323 0.5042211 0.5136462 0.5257551 0.5458071 0.5464539 0.5840870 0.6078793 0.6079797 0.6112874 0.7537826 0.8217413 0.8307535 0.9117490 0.9397263 0.9488339 1.0994010 1.1175092 1.2554204 1.2616437 1.3075469 1.3618208 1.4055225 1.4758264 1.5004981 1.5182037 1.5788056 1.5957444 1.6215587 1.6957380 1.7148016 1.7183093 1.7679820 1.7955974 1.8195567 1.8195919 1.8703204 1.9724502 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 74 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 0.24550 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446566 -3.2446482 -3.2397222 -3.2397085 -3.2142400 -3.2142251 -1.9877101 -1.9874718 -1.9839111 -1.9835788 -1.9834307 -1.9834224 -1.9815915 -1.9813845 -1.9779564 -1.9779015 -1.9776847 -1.9774964 -1.9771839 -1.9770493 -1.9768486 -1.9766448 -1.9748252 -1.9744806 -1.9733028 -1.9729009 -0.4155813 -0.2964565 -0.1434159 -0.1329520 0.1661357 0.2677820 0.2683122 0.3703158 0.3978964 0.5039574 0.5135919 0.5258731 0.5457997 0.5464499 0.5840078 0.6078922 0.6079933 0.6113184 0.7536810 0.8221624 0.8305550 0.9122721 0.9400584 0.9490514 1.0993769 1.1175376 1.2547546 1.2615221 1.3073243 1.3622822 1.4054897 1.4756658 1.5005631 1.5183919 1.5786734 1.5956018 1.6213320 1.6952684 1.7144580 1.7187836 1.7674229 1.7954693 1.8192346 1.8198462 1.8698271 1.9721344 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 74 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 0.24437 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252611 -5.7252537 -3.2446566 -3.2446482 -3.2397223 -3.2397084 -3.2142400 -3.2142251 -1.9877104 -1.9874716 -1.9839117 -1.9835782 -1.9834305 -1.9834224 -1.9815919 -1.9813842 -1.9779567 -1.9779012 -1.9776852 -1.9774959 -1.9771838 -1.9770487 -1.9768493 -1.9766451 -1.9748261 -1.9744800 -1.9733030 -1.9729002 -0.4157271 -0.2961270 -0.1435591 -0.1329878 0.1661347 0.2679793 0.2682407 0.3700098 0.3979599 0.5036896 0.5135378 0.5259905 0.5457922 0.5464460 0.5839298 0.6079052 0.6080070 0.6113494 0.7535802 0.8225876 0.8303572 0.9127948 0.9403889 0.9492681 1.0993530 1.1175659 1.2540807 1.2614010 1.3071042 1.3627451 1.4054625 1.4755063 1.5006273 1.5185800 1.5785382 1.5954593 1.6211090 1.6947969 1.7141168 1.7192587 1.7668634 1.7953341 1.8188835 1.8201362 1.8693353 1.9718192 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 74 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)) : 0.140 3021.091 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24324 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 -1.9877107 -1.9874713 -1.9839123 -1.9835776 -1.9834303 -1.9834223 -1.9815923 -1.9813839 -1.9779571 -1.9779009 -1.9776856 -1.9774954 -1.9771838 -1.9770482 -1.9768501 -1.9766454 -1.9748270 -1.9744795 -1.9733031 -1.9728994 -0.4158722 -0.2957977 -0.1437028 -0.1330236 0.1661341 0.2676479 0.2687001 0.3697043 0.3980226 0.5034180 0.5134838 0.5261073 0.5457848 0.5464421 0.5838532 0.6079181 0.6080207 0.6113803 0.7534801 0.8230167 0.8301601 0.9133170 0.9407179 0.9494841 1.0993294 1.1175941 1.2533988 1.2612804 1.3068866 1.3632094 1.4054410 1.4753477 1.5006906 1.5187681 1.5784001 1.5953168 1.6208896 1.6943237 1.7137780 1.7197348 1.7663034 1.7951917 1.8185385 1.8204266 1.8688451 1.9715044 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)) : 0.060 5286.909 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 0.24212 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 -1.9877109 -1.9874710 -1.9839129 -1.9835769 -1.9834302 -1.9834223 -1.9815926 -1.9813836 -1.9779574 -1.9779006 -1.9776861 -1.9774949 -1.9771837 -1.9770476 -1.9768509 -1.9766457 -1.9748279 -1.9744789 -1.9733032 -1.9728987 -0.4160167 -0.2954685 -0.1438471 -0.1330593 0.1661340 0.2673181 0.2691603 0.3693992 0.3980847 0.5031425 0.5134300 0.5262235 0.5457773 0.5464382 0.5837779 0.6079310 0.6080344 0.6114113 0.7533807 0.8234498 0.8299637 0.9138389 0.9410453 0.9496993 1.0993059 1.1176221 1.2527091 1.2611603 1.3066714 1.3636753 1.4054250 1.4751901 1.5007531 1.5189561 1.5782592 1.5951744 1.6206736 1.6938488 1.7134417 1.7202117 1.7657428 1.7950423 1.8181997 1.8207174 1.8683564 1.9711902 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: 101.622496843338 Maximum CPU time: 96.8000000000000