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 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9714.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27423 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250696 -5.7250632 -3.2470939 -3.2470904 -3.2394524 -3.2394423 -3.2140173 -3.2140009 -1.9860168 -1.9859023 -1.9846512 -1.9843061 -1.9821355 -1.9819575 -1.9812107 -1.9811784 -1.9785617 -1.9784660 -1.9783637 -1.9781924 -1.9770313 -1.9768501 -1.9763045 -1.9760029 -1.9747226 -1.9743277 -1.9730315 -1.9727825 -0.3414699 -0.1759066 -0.0981012 -0.0698471 0.2637010 0.3037325 0.3339563 0.3440208 0.4076594 0.4151899 0.4603637 0.4801114 0.4812322 0.5370002 0.5688853 0.5698980 0.5761896 0.5977599 0.6435457 0.6873694 0.7465065 0.7849436 0.7859680 0.9471861 0.9700823 1.0232427 1.0912816 1.2115399 1.2653894 1.2689003 1.3558770 1.3682465 1.4220473 1.5603017 1.5680547 1.6379575 1.6479125 1.6843471 1.7337476 1.7536698 1.7905596 1.8247624 1.8511123 1.8946911 1.9117769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27478 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250690 -5.7250627 -3.2471011 -3.2470976 -3.2394516 -3.2394415 -3.2140166 -3.2140003 -1.9860121 -1.9858980 -1.9846531 -1.9843085 -1.9821370 -1.9819593 -1.9812043 -1.9811723 -1.9785633 -1.9784680 -1.9783656 -1.9781947 -1.9770308 -1.9768501 -1.9763020 -1.9760010 -1.9747219 -1.9743278 -1.9730309 -1.9727825 -0.3411193 -0.1756754 -0.0978228 -0.0696018 0.2640480 0.3037294 0.3339202 0.3436263 0.4076740 0.4150500 0.4604458 0.4799148 0.4808330 0.5369532 0.5688545 0.5697098 0.5761679 0.5977913 0.6435405 0.6871289 0.7464959 0.7845122 0.7857218 0.9467630 0.9699443 1.0231880 1.0907173 1.2119410 1.2645488 1.2685691 1.3555368 1.3679099 1.4221371 1.5603003 1.5674716 1.6381170 1.6481967 1.6845380 1.7336378 1.7538489 1.7908420 1.8244720 1.8518981 1.8940945 1.9114028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27533 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250685 -5.7250621 -3.2471083 -3.2471049 -3.2394508 -3.2394407 -3.2140159 -3.2139996 -1.9860075 -1.9858938 -1.9846549 -1.9843109 -1.9821385 -1.9819611 -1.9811980 -1.9811661 -1.9785649 -1.9784700 -1.9783675 -1.9781969 -1.9770303 -1.9768502 -1.9762995 -1.9759990 -1.9747212 -1.9743278 -1.9730302 -1.9727825 -0.3407681 -0.1754443 -0.0975441 -0.0693562 0.2643948 0.3037166 0.3338837 0.3432431 0.4076879 0.4149045 0.4605269 0.4797225 0.4804334 0.5369054 0.5688237 0.5695216 0.5761462 0.5978229 0.6435358 0.6868908 0.7464854 0.7840837 0.7854780 0.9463382 0.9698050 1.0231311 1.0901542 1.2123423 1.2637083 1.2682406 1.3551996 1.3675766 1.4222281 1.5602974 1.5668870 1.6382771 1.6484814 1.6847263 1.7335189 1.7540243 1.7911245 1.8241813 1.8526900 1.8935015 1.9110265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9891.365 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27588 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250680 -5.7250616 -3.2471165 -3.2471121 -3.2394501 -3.2394402 -3.2140153 -3.2139990 -1.9860034 -1.9858933 -1.9846609 -1.9843536 -1.9821431 -1.9819684 -1.9812655 -1.9811603 -1.9785676 -1.9784781 -1.9783699 -1.9782295 -1.9770337 -1.9768503 -1.9762975 -1.9759995 -1.9747208 -1.9743280 -1.9730311 -1.9727864 -0.3404164 -0.1752132 -0.0972652 -0.0691104 0.2647413 0.3036938 0.3338420 0.3428713 0.4077011 0.4147528 0.4606047 0.4795322 0.4800334 0.5368531 0.5687918 0.5693333 0.5761245 0.5978540 0.6435318 0.6866496 0.7464749 0.7836501 0.7852364 0.9459031 0.9696642 1.0230720 1.0895923 1.2127438 1.2628672 1.2679148 1.3548646 1.3672464 1.4223185 1.5602931 1.5662998 1.6384377 1.6487654 1.6849116 1.7333908 1.7541955 1.7914061 1.8238898 1.8534868 1.8929059 1.9106441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 3709.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27643 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250674 -5.7250610 -3.2471237 -3.2471194 -3.2394493 -3.2394394 -3.2140146 -3.2139983 -1.9859988 -1.9858890 -1.9846628 -1.9843561 -1.9821446 -1.9819702 -1.9812592 -1.9811542 -1.9785692 -1.9784801 -1.9783717 -1.9782318 -1.9770332 -1.9768503 -1.9762950 -1.9759976 -1.9747201 -1.9743281 -1.9730304 -1.9727864 -0.3400641 -0.1749823 -0.0969858 -0.0688644 0.2650874 0.3036611 0.3338046 0.3425115 0.4077135 0.4145963 0.4606838 0.4793484 0.4796331 0.5368038 0.5687614 0.5691451 0.5761029 0.5978862 0.6435282 0.6864161 0.7464644 0.7832273 0.7849976 0.9454747 0.9695221 1.0230108 1.0890318 1.2131458 1.2620272 1.2675921 1.3545333 1.3669197 1.4224119 1.5602874 1.5657120 1.6385990 1.6490512 1.6850945 1.7332543 1.7543634 1.7916887 1.8235987 1.8542895 1.8923204 1.9102639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27698 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250668 -5.7250605 -3.2471309 -3.2471266 -3.2394485 -3.2394386 -3.2140139 -3.2139977 -1.9859942 -1.9858848 -1.9846646 -1.9843586 -1.9821461 -1.9819721 -1.9812530 -1.9811480 -1.9785708 -1.9784821 -1.9783736 -1.9782340 -1.9770328 -1.9768504 -1.9762925 -1.9759956 -1.9747194 -1.9743281 -1.9730298 -1.9727864 -0.3397112 -0.1747514 -0.0967061 -0.0686181 0.2654332 0.3036181 0.3337667 0.3421638 0.4077252 0.4144342 0.4607619 0.4791690 0.4792325 0.5367535 0.5687310 0.5689569 0.5760814 0.5979186 0.6435252 0.6861849 0.7464540 0.7828074 0.7847613 0.9450446 0.9693787 1.0229475 1.0884726 1.2135480 1.2611874 1.2672722 1.3542049 1.3665963 1.4225066 1.5602803 1.5651225 1.6387609 1.6493377 1.6852745 1.7331094 1.7545275 1.7919714 1.8233076 1.8550971 1.8917390 1.9098821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27753 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250663 -5.7250599 -3.2471381 -3.2471338 -3.2394477 -3.2394378 -3.2140133 -3.2139971 -1.9859896 -1.9858806 -1.9846665 -1.9843611 -1.9821476 -1.9819739 -1.9812467 -1.9811419 -1.9785724 -1.9784841 -1.9783755 -1.9782363 -1.9770323 -1.9768504 -1.9762900 -1.9759937 -1.9747187 -1.9743282 -1.9730291 -1.9727864 -0.3393577 -0.1745206 -0.0964260 -0.0683716 0.2657786 0.3035646 0.3337284 0.3418284 0.4077362 0.4142665 0.4608390 0.4788316 0.4789941 0.5367025 0.5687009 0.5687689 0.5760600 0.5979513 0.6435228 0.6859560 0.7464435 0.7823904 0.7845275 0.9446127 0.9692338 1.0228820 1.0879147 1.2139505 1.2603479 1.2669551 1.3538796 1.3662762 1.4226026 1.5602718 1.5645316 1.6389234 1.6496246 1.6854518 1.7329563 1.7546877 1.7922541 1.8230166 1.8559091 1.8911615 1.9094989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27808 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250657 -5.7250593 -3.2471454 -3.2471410 -3.2394469 -3.2394371 -3.2140126 -3.2139964 -1.9859850 -1.9858764 -1.9846683 -1.9843636 -1.9821491 -1.9819757 -1.9812404 -1.9811358 -1.9785739 -1.9784860 -1.9783774 -1.9782386 -1.9770318 -1.9768505 -1.9762875 -1.9759918 -1.9747180 -1.9743282 -1.9730285 -1.9727863 -0.3390036 -0.1742900 -0.0961456 -0.0681249 0.2661234 0.3035005 0.3336896 0.3415057 0.4077463 0.4140931 0.4609149 0.4784305 0.4788236 0.5366505 0.5685809 0.5686708 0.5760386 0.5979843 0.6435208 0.6857294 0.7464332 0.7819763 0.7842962 0.9441791 0.9690876 1.0228144 1.0873582 1.2143533 1.2595086 1.2666409 1.3535572 1.3659594 1.4226997 1.5602617 1.5639391 1.6390864 1.6499122 1.6856262 1.7327954 1.7548438 1.7925369 1.8227255 1.8567252 1.8905882 1.9091146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5934.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27863 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250651 -5.7250588 -3.2471526 -3.2471482 -3.2394461 -3.2394363 -3.2140119 -3.2139958 -1.9859804 -1.9858722 -1.9846701 -1.9843662 -1.9821506 -1.9819776 -1.9812341 -1.9811296 -1.9785755 -1.9784880 -1.9783792 -1.9782409 -1.9770314 -1.9768505 -1.9762850 -1.9759899 -1.9747173 -1.9743283 -1.9730278 -1.9727863 -0.3386489 -0.1740594 -0.0958649 -0.0678780 0.2664677 0.3034255 0.3336503 0.3411959 0.4077557 0.4139141 0.4609898 0.4780291 0.4786577 0.5365977 0.5683930 0.5686408 0.5760173 0.5980175 0.6435195 0.6855051 0.7464228 0.7815650 0.7840674 0.9437438 0.9689400 1.0227446 1.0868029 1.2147563 1.2586696 1.2663295 1.3532378 1.3656459 1.4227981 1.5602502 1.5633451 1.6392500 1.6502003 1.6857977 1.7326269 1.7549959 1.7928197 1.8224346 1.8575450 1.8900192 1.9087293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27919 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250645 -5.7250582 -3.2471598 -3.2471554 -3.2394453 -3.2394355 -3.2140113 -3.2139952 -1.9859758 -1.9858680 -1.9846720 -1.9843687 -1.9821521 -1.9819794 -1.9812279 -1.9811235 -1.9785771 -1.9784900 -1.9783811 -1.9782432 -1.9770309 -1.9768506 -1.9762825 -1.9759880 -1.9747166 -1.9743283 -1.9730272 -1.9727863 -0.3382937 -0.1738289 -0.0955839 -0.0676309 0.2668114 0.3033396 0.3336106 0.3408991 0.4077643 0.4137295 0.4610635 0.4776275 0.4784964 0.5365439 0.5682052 0.5686110 0.5759961 0.5980509 0.6435186 0.6852830 0.7464125 0.7811567 0.7838410 0.9433068 0.9687909 1.0226726 1.0862490 1.2151597 1.2578308 1.2660210 1.3529215 1.3653358 1.4228977 1.5602372 1.5627497 1.6394140 1.6504890 1.6859664 1.7324510 1.7551439 1.7931026 1.8221439 1.8583681 1.8894546 1.9083432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.27974 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250640 -5.7250577 -3.2471670 -3.2471627 -3.2394445 -3.2394347 -3.2140106 -3.2139945 -1.9859712 -1.9858638 -1.9846738 -1.9843712 -1.9821536 -1.9819812 -1.9812216 -1.9811174 -1.9785787 -1.9784920 -1.9783829 -1.9782455 -1.9770304 -1.9768506 -1.9762800 -1.9759861 -1.9747159 -1.9743284 -1.9730265 -1.9727863 -0.3379379 -0.1735986 -0.0953025 -0.0673835 0.2671544 0.3032427 0.3335705 0.3406155 0.4077721 0.4135391 0.4611360 0.4772257 0.4783398 0.5364893 0.5680176 0.5685813 0.5759749 0.5980846 0.6435183 0.6850632 0.7464022 0.7807513 0.7836172 0.9428680 0.9686405 1.0225985 1.0856964 1.2155633 1.2569924 1.2657153 1.3526082 1.3650290 1.4229984 1.5602227 1.5621528 1.6395786 1.6507782 1.6861321 1.7322679 1.7552875 1.7933856 1.8218535 1.8591940 1.8888944 1.9079565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4239.157 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28029 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250634 -5.7250571 -3.2471742 -3.2471699 -3.2394437 -3.2394340 -3.2140099 -3.2139939 -1.9859666 -1.9858596 -1.9846756 -1.9843737 -1.9821550 -1.9819830 -1.9812154 -1.9811113 -1.9785803 -1.9784940 -1.9783848 -1.9782477 -1.9770300 -1.9768507 -1.9762775 -1.9759841 -1.9747152 -1.9743284 -1.9730259 -1.9727863 -0.3375815 -0.1733684 -0.0950208 -0.0671360 0.2674966 0.3031346 0.3335298 0.3403453 0.4077791 0.4133430 0.4612074 0.4768238 0.4781879 0.5364336 0.5678302 0.5685517 0.5759538 0.5981186 0.6435184 0.6848456 0.7463920 0.7803488 0.7833958 0.9424276 0.9684887 1.0225221 1.0851452 1.2159672 1.2561542 1.2654125 1.3522979 1.3647255 1.4231004 1.5602066 1.5615546 1.6397436 1.6510679 1.6862948 1.7320779 1.7554269 1.7936687 1.8215633 1.8600225 1.8883389 1.9075694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 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 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3043.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28084 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250628 -5.7250566 -3.2471814 -3.2471770 -3.2394429 -3.2394332 -3.2140093 -3.2139933 -1.9859621 -1.9858554 -1.9846775 -1.9843762 -1.9821565 -1.9819849 -1.9812091 -1.9811052 -1.9785818 -1.9784959 -1.9783867 -1.9782500 -1.9770295 -1.9768507 -1.9762749 -1.9759822 -1.9747145 -1.9743285 -1.9730252 -1.9727862 -0.3372245 -0.1731383 -0.0947388 -0.0668883 0.2678380 0.3030153 0.3334887 0.3400887 0.4077852 0.4131412 0.4612775 0.4764217 0.4780407 0.5363770 0.5676429 0.5685222 0.5759328 0.5981527 0.6435191 0.6846302 0.7463817 0.7799493 0.7831769 0.9419855 0.9683354 1.0224436 1.0845952 1.2163713 1.2553163 1.2651126 1.3519906 1.3644253 1.4232036 1.5601890 1.5609549 1.6399091 1.6513583 1.6864546 1.7318812 1.7555619 1.7939518 1.8212736 1.8608532 1.8877880 1.9071822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5934.819 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3297.122 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28139 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250623 -5.7250560 -3.2471885 -3.2471842 -3.2394421 -3.2394324 -3.2140086 -3.2139926 -1.9859575 -1.9858512 -1.9846793 -1.9843787 -1.9821580 -1.9819867 -1.9812029 -1.9810991 -1.9785834 -1.9784979 -1.9783885 -1.9782523 -1.9770290 -1.9768508 -1.9762724 -1.9759803 -1.9747138 -1.9743285 -1.9730246 -1.9727862 -0.3368670 -0.1729083 -0.0944564 -0.0666403 0.2681784 0.3028848 0.3334472 0.3398457 0.4077904 0.4129337 0.4613464 0.4760195 0.4778983 0.5363195 0.5674558 0.5684928 0.5759119 0.5981871 0.6435203 0.6844170 0.7463716 0.7795526 0.7829605 0.9415417 0.9681807 1.0223628 1.0840466 1.2167757 1.2544787 1.2648154 1.3516865 1.3641285 1.4233079 1.5601697 1.5603539 1.6400751 1.6516492 1.6866113 1.7316781 1.7556923 1.7942349 1.8209842 1.8616857 1.8872420 1.9067949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3297.122 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2637.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.922 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28194 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250617 -5.7250555 -3.2471957 -3.2471914 -3.2394413 -3.2394317 -3.2140079 -3.2139920 -1.9859529 -1.9858470 -1.9846811 -1.9843812 -1.9821595 -1.9819885 -1.9811966 -1.9810930 -1.9785850 -1.9784999 -1.9783904 -1.9782546 -1.9770285 -1.9768508 -1.9762699 -1.9759784 -1.9747131 -1.9743286 -1.9730239 -1.9727862 -0.3365088 -0.1726784 -0.0941738 -0.0663922 0.2685178 0.3027432 0.3334052 0.3396164 0.4077948 0.4127204 0.4614141 0.4756173 0.4777607 0.5362609 0.5672690 0.5684635 0.5758911 0.5982218 0.6435221 0.6842060 0.7463614 0.7791589 0.7827466 0.9410963 0.9680246 1.0222799 1.0834994 1.2171804 1.2536415 1.2645212 1.3513853 1.3638350 1.4234134 1.5597515 1.5601489 1.6402415 1.6519406 1.6867650 1.7314687 1.7558182 1.7945182 1.8206953 1.8625196 1.8867009 1.9064077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 667 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 667 128 allocate hpanel 0.7 MB dimensions 667 128 allocate spanelus 0.7 MB dimensions 667 128 allocate slen 0.7 MB dimensions 667 128 allocate x2 0.7 MB dimensions 667 128 allocate legendre 8.5 MB dimensions 667 13 128 allocate al,bl (row) 0.2 MB dimensions 667 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 667 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 667 4 allocate phsc 0.0 MB dimensions 667 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4945.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4945.683 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2472.841 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28249 MATRIX SIZE 667 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250611 -5.7250549 -3.2472029 -3.2471986 -3.2394405 -3.2394309 -3.2140073 -3.2139914 -1.9859484 -1.9858429 -1.9846829 -1.9843837 -1.9821609 -1.9819903 -1.9811904 -1.9810869 -1.9785865 -1.9785019 -1.9783922 -1.9782568 -1.9770281 -1.9768509 -1.9762674 -1.9759765 -1.9747124 -1.9743286 -1.9730233 -1.9727862 -0.3361501 -0.1724488 -0.0938908 -0.0661439 0.2688561 0.3025904 0.3333627 0.3394010 0.4077982 0.4125014 0.4614804 0.4752150 0.4776280 0.5362013 0.5670824 0.5684343 0.5758703 0.5982566 0.6435243 0.6839972 0.7463513 0.7787681 0.7825352 0.9406492 0.9678671 1.0221947 1.0829534 1.2175853 1.2528045 1.2642298 1.3510873 1.3635449 1.4235201 1.5591478 1.5601264 1.6404083 1.6522326 1.6869155 1.7312533 1.7559395 1.7948015 1.8204070 1.8633546 1.8861648 1.9060209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28304 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250605 -5.7250543 -3.2472091 -3.2472058 -3.2394397 -3.2394301 -3.2140066 -3.2139906 -1.9859438 -1.9858145 -1.9846809 -1.9843861 -1.9821624 -1.9819916 -1.9811541 -1.9810808 -1.9785811 -1.9784970 -1.9783941 -1.9782591 -1.9770272 -1.9768509 -1.9762649 -1.9759676 -1.9747116 -1.9743287 -1.9730224 -1.9727861 -0.3357908 -0.1722192 -0.0936075 -0.0658950 0.2691932 0.3024266 0.3333197 0.3391993 0.4078010 0.4122772 0.4615459 0.4748141 0.4775040 0.5361406 0.5668961 0.5684058 0.5758498 0.5982917 0.6435271 0.6837950 0.7463412 0.7783802 0.7823278 0.9402024 0.9677082 1.0221073 1.0824097 1.2179920 1.2519679 1.2639412 1.3507924 1.3632596 1.4236280 1.5585429 1.5601023 1.6405755 1.6525257 1.6870630 1.7310321 1.7560560 1.7950851 1.8201193 1.8641903 1.8856339 1.9056350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28359 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250600 -5.7250538 -3.2472163 -3.2472125 -3.2394390 -3.2394293 -3.2140057 -3.2139900 -1.9859377 -1.9858103 -1.9846828 -1.9843742 -1.9821639 -1.9819934 -1.9811480 -1.9810713 -1.9785827 -1.9784990 -1.9783842 -1.9782291 -1.9770268 -1.9768450 -1.9762604 -1.9759657 -1.9747109 -1.9743264 -1.9730217 -1.9727855 -0.3354310 -0.1719898 -0.0933235 -0.0656463 0.2695293 0.3022520 0.3332763 0.3390116 0.4078026 0.4120467 0.4616096 0.4744118 0.4773810 0.5360795 0.5667199 0.5683768 0.5758293 0.5983275 0.6435337 0.6835906 0.7463312 0.7779957 0.7821214 0.9397520 0.9675478 1.0220179 1.0818665 1.2183974 1.2511320 1.2636555 1.3505035 1.3629762 1.4237371 1.5579367 1.5600797 1.6407438 1.6528188 1.6872073 1.7308054 1.7561678 1.7953685 1.8198334 1.8650293 1.8851083 1.9052492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28414 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250594 -5.7250532 -3.2472234 -3.2472197 -3.2394382 -3.2394285 -3.2140050 -3.2139894 -1.9859332 -1.9858062 -1.9846846 -1.9843767 -1.9821654 -1.9819952 -1.9811418 -1.9810652 -1.9785843 -1.9785010 -1.9783861 -1.9782314 -1.9770263 -1.9768451 -1.9762579 -1.9759638 -1.9747102 -1.9743264 -1.9730211 -1.9727854 -0.3350706 -0.1717606 -0.0930396 -0.0653974 0.2698635 0.3020665 0.3332325 0.3388376 0.4078032 0.4118104 0.4616720 0.4740095 0.4772630 0.5360167 0.5665342 0.5683478 0.5758088 0.5983629 0.6435374 0.6833882 0.7463212 0.7776137 0.7819174 0.9393001 0.9673860 1.0219261 1.0813246 1.2188031 1.2502961 1.2633727 1.3502148 1.3626962 1.4238473 1.5573292 1.5600523 1.6409117 1.6531125 1.6873483 1.7305732 1.7562745 1.7956520 1.8195470 1.8658654 1.8845881 1.9048642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28469 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250588 -5.7250527 -3.2472306 -3.2472269 -3.2394374 -3.2394278 -3.2140043 -3.2139888 -1.9859286 -1.9858021 -1.9846864 -1.9843793 -1.9821668 -1.9819970 -1.9811356 -1.9810591 -1.9785859 -1.9785029 -1.9783880 -1.9782337 -1.9770258 -1.9768452 -1.9762554 -1.9759619 -1.9747095 -1.9743265 -1.9730204 -1.9727854 -0.3347096 -0.1715315 -0.0927554 -0.0651483 0.2701961 0.3018706 0.3331881 0.3386773 0.4078029 0.4115683 0.4617330 0.4736072 0.4771500 0.5359528 0.5663488 0.5683189 0.5757884 0.5983986 0.6435416 0.6831880 0.7463113 0.7772346 0.7817159 0.9388465 0.9672227 1.0218320 1.0807840 1.2192090 1.2494605 1.2630927 1.3499291 1.3624195 1.4239586 1.5567204 1.5600231 1.6410800 1.6534067 1.6874862 1.7303357 1.7563763 1.7959356 1.8192614 1.8667012 1.8840733 1.9044801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28524 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250583 -5.7250521 -3.2472377 -3.2472340 -3.2394366 -3.2394270 -3.2140037 -3.2139881 -1.9859241 -1.9857980 -1.9846883 -1.9843818 -1.9821683 -1.9819988 -1.9811295 -1.9810530 -1.9785874 -1.9785049 -1.9783898 -1.9782360 -1.9770253 -1.9768452 -1.9762528 -1.9759599 -1.9747088 -1.9743266 -1.9730197 -1.9727854 -0.3343481 -0.1713026 -0.0924708 -0.0648991 0.2705269 0.3016643 0.3331433 0.3385307 0.4078016 0.4113206 0.4617927 0.4732051 0.4770419 0.5358877 0.5661637 0.5682901 0.5757681 0.5984345 0.6435464 0.6829899 0.7463013 0.7768585 0.7815168 0.9383913 0.9670580 1.0217357 1.0802449 1.2196151 1.2486253 1.2628156 1.3496466 1.3621462 1.4240711 1.5561105 1.5599922 1.6412485 1.6537014 1.6876207 1.7300933 1.7564730 1.7962193 1.8189765 1.8675363 1.8835641 1.9040971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2428.619 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28579 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250577 -5.7250516 -3.2472449 -3.2472412 -3.2394358 -3.2394262 -3.2140030 -3.2139875 -1.9859195 -1.9857939 -1.9846901 -1.9843843 -1.9821698 -1.9820007 -1.9811233 -1.9810469 -1.9785890 -1.9785069 -1.9783917 -1.9782384 -1.9770249 -1.9768453 -1.9762503 -1.9759580 -1.9747081 -1.9743266 -1.9730191 -1.9727854 -0.3339860 -0.1710739 -0.0921860 -0.0646496 0.2708558 0.3014481 0.3330980 0.3383976 0.4077993 0.4110671 0.4618509 0.4728030 0.4769387 0.5358216 0.5659790 0.5682614 0.5757479 0.5984706 0.6435516 0.6827939 0.7462914 0.7764853 0.7813203 0.9379345 0.9668919 1.0216371 1.0797070 1.2200215 1.2477904 1.2625413 1.3493672 1.3618763 1.4241848 1.5554994 1.5599596 1.6414173 1.6539968 1.6877520 1.7298460 1.7565646 1.7965030 1.8186925 1.8683704 1.8830607 1.9037153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28634 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250571 -5.7250510 -3.2472520 -3.2472483 -3.2394350 -3.2394255 -3.2140024 -3.2139869 -1.9859150 -1.9857899 -1.9846919 -1.9843868 -1.9821712 -1.9820025 -1.9811172 -1.9810409 -1.9785906 -1.9785089 -1.9783935 -1.9782407 -1.9770244 -1.9768454 -1.9762478 -1.9759561 -1.9747074 -1.9743267 -1.9730184 -1.9727854 -0.3336233 -0.1708454 -0.0919009 -0.0644000 0.2711826 0.3012222 0.3330523 0.3382778 0.4077960 0.4108079 0.4619078 0.4724012 0.4768405 0.5357542 0.5657948 0.5682327 0.5757278 0.5985069 0.6435573 0.6826000 0.7462816 0.7761151 0.7811262 0.9374761 0.9667243 1.0215363 1.0791706 1.2204281 1.2469560 1.2622699 1.3490910 1.3616098 1.4242996 1.5548871 1.5599253 1.6415864 1.6542926 1.6878799 1.7295940 1.7566509 1.7967868 1.8184093 1.8692032 1.8825631 1.9033348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7285.856 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28689 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250566 -5.7250505 -3.2472591 -3.2472554 -3.2394342 -3.2394247 -3.2140017 -3.2139862 -1.9859105 -1.9857858 -1.9846937 -1.9843893 -1.9821727 -1.9820043 -1.9811110 -1.9810348 -1.9785921 -1.9785108 -1.9783953 -1.9782430 -1.9770239 -1.9768455 -1.9762453 -1.9759542 -1.9747067 -1.9743267 -1.9730178 -1.9727853 -0.3332600 -0.1706170 -0.0916155 -0.0641502 0.2715071 0.3009870 0.3330060 0.3381714 0.4077916 0.4105430 0.4619633 0.4719995 0.4767473 0.5356857 0.5656109 0.5682041 0.5757078 0.5985434 0.6435635 0.6824081 0.7462717 0.7757478 0.7809346 0.9370162 0.9665553 1.0214332 1.0786355 1.2208349 1.2461219 1.2620014 1.3488178 1.3613467 1.4244155 1.5542736 1.5598891 1.6417558 1.6545891 1.6880045 1.7293376 1.7567319 1.7970706 1.8181271 1.8700343 1.8820714 1.9029559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28744 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250560 -5.7250499 -3.2472663 -3.2472626 -3.2394334 -3.2394239 -3.2140010 -3.2139856 -1.9859060 -1.9857817 -1.9846955 -1.9843918 -1.9821741 -1.9820061 -1.9811049 -1.9810287 -1.9785937 -1.9785128 -1.9783972 -1.9782453 -1.9770234 -1.9768456 -1.9762428 -1.9759523 -1.9747059 -1.9743268 -1.9730171 -1.9727853 -0.3328962 -0.1703889 -0.0913297 -0.0639003 0.2718290 0.3007429 0.3329593 0.3380779 0.4077861 0.4102724 0.4620173 0.4715980 0.4766590 0.5356160 0.5654275 0.5681755 0.5756879 0.5985801 0.6435701 0.6822184 0.7462620 0.7753835 0.7807454 0.9365547 0.9663849 1.0213278 1.0781017 1.2212419 1.2452882 1.2617357 1.3485479 1.3610869 1.4245326 1.5536591 1.5598512 1.6419254 1.6548860 1.6881257 1.7290768 1.7568074 1.7973545 1.8178458 1.8708635 1.8815858 1.9025785 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2428.619 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28800 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250554 -5.7250494 -3.2472734 -3.2472697 -3.2394327 -3.2394232 -3.2140004 -3.2139850 -1.9859015 -1.9857776 -1.9846973 -1.9843942 -1.9821756 -1.9820079 -1.9810987 -1.9810226 -1.9785952 -1.9785148 -1.9783990 -1.9782476 -1.9770229 -1.9768456 -1.9762403 -1.9759504 -1.9747052 -1.9743269 -1.9730164 -1.9727853 -0.3325319 -0.1701609 -0.0910437 -0.0636501 0.2721481 0.3004904 0.3329122 0.3379974 0.4077796 0.4099961 0.4620700 0.4711968 0.4765757 0.5355450 0.5652445 0.5681470 0.5756681 0.5986169 0.6435773 0.6820306 0.7462522 0.7750222 0.7805587 0.9360917 0.9662129 1.0212202 1.0775693 1.2216492 1.2444549 1.2614729 1.3482811 1.3608306 1.4246508 1.5530434 1.5598115 1.6420951 1.6551836 1.6882434 1.7288120 1.7568775 1.7976385 1.8175656 1.8716904 1.8811064 1.9022029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28855 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250549 -5.7250488 -3.2472805 -3.2472768 -3.2394319 -3.2394224 -3.2139997 -3.2139844 -1.9858970 -1.9857736 -1.9846991 -1.9843967 -1.9821770 -1.9820097 -1.9810926 -1.9810166 -1.9785968 -1.9785167 -1.9784009 -1.9782499 -1.9770225 -1.9768457 -1.9762377 -1.9759484 -1.9747045 -1.9743269 -1.9730158 -1.9727853 -0.3321669 -0.1699332 -0.0907574 -0.0633998 0.2724642 0.3002300 0.3328646 0.3379294 0.4077719 0.4097143 0.4621212 0.4707958 0.4764972 0.5354728 0.5650621 0.5681186 0.5756485 0.5986539 0.6435849 0.6818449 0.7462425 0.7746637 0.7803745 0.9356271 0.9660396 1.0211103 1.0770383 1.2220567 1.2436220 1.2612129 1.3480175 1.3605776 1.4247701 1.5524266 1.5597700 1.6422651 1.6554816 1.6883577 1.7285431 1.7569419 1.7979225 1.8172864 1.8725146 1.8806332 1.9018291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28910 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250543 -5.7250483 -3.2472876 -3.2472839 -3.2394311 -3.2394217 -3.2139991 -3.2139837 -1.9858925 -1.9857695 -1.9847009 -1.9843992 -1.9821785 -1.9820115 -1.9810865 -1.9810105 -1.9785984 -1.9785187 -1.9784027 -1.9782522 -1.9770220 -1.9768458 -1.9762352 -1.9759465 -1.9747038 -1.9743270 -1.9730151 -1.9727853 -0.3318014 -0.1697057 -0.0904708 -0.0631494 0.2727770 0.2999622 0.3328164 0.3378738 0.4077631 0.4094268 0.4621710 0.4703952 0.4764237 0.5353993 0.5648802 0.5680902 0.5756289 0.5986911 0.6435930 0.6816612 0.7462329 0.7743083 0.7801928 0.9351611 0.9658648 1.0209982 1.0765087 1.2224644 1.2427896 1.2609558 1.3477570 1.3603280 1.4248905 1.5518087 1.5597266 1.6424352 1.6557803 1.6884685 1.7282705 1.7570007 1.7982066 1.8170083 1.8733360 1.8801665 1.9014573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.28965 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250538 -5.7250477 -3.2472947 -3.2472910 -3.2394303 -3.2394209 -3.2139984 -3.2139831 -1.9858880 -1.9857654 -1.9847027 -1.9844017 -1.9821799 -1.9820133 -1.9810804 -1.9810045 -1.9785999 -1.9785206 -1.9784045 -1.9782546 -1.9770215 -1.9768459 -1.9762327 -1.9759446 -1.9747031 -1.9743270 -1.9730145 -1.9727852 -0.3314354 -0.1694784 -0.0901839 -0.0628987 0.2730861 0.2996875 0.3327679 0.3378304 0.4077531 0.4091337 0.4622195 0.4699949 0.4763550 0.5353245 0.5646988 0.5680619 0.5756095 0.5987285 0.6436016 0.6814796 0.7462232 0.7739558 0.7800135 0.9346935 0.9656885 1.0208838 1.0759805 1.2228723 1.2419575 1.2607015 1.3474997 1.3600819 1.4250120 1.5511899 1.5596813 1.6426054 1.6560794 1.6885757 1.7279941 1.7570538 1.7984907 1.8167313 1.8741541 1.8797062 1.9010876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3238.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29020 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250532 -5.7250472 -3.2473018 -3.2472981 -3.2394295 -3.2394201 -3.2139978 -3.2139825 -1.9858835 -1.9857614 -1.9847045 -1.9844042 -1.9821814 -1.9820151 -1.9810743 -1.9809984 -1.9786015 -1.9785226 -1.9784064 -1.9782569 -1.9770210 -1.9768460 -1.9762302 -1.9759427 -1.9747024 -1.9743271 -1.9730138 -1.9727852 -0.3310688 -0.1692513 -0.0898968 -0.0626480 0.2733912 0.2994067 0.3327188 0.3377987 0.4077420 0.4088351 0.4622665 0.4695949 0.4762911 0.5352485 0.5645180 0.5680336 0.5755903 0.5987660 0.6436106 0.6812999 0.7462137 0.7736062 0.7798366 0.9342244 0.9655107 1.0207671 1.0754536 1.2232804 1.2411259 1.2604501 1.3472457 1.3598392 1.4251347 1.5505699 1.5596342 1.6427757 1.6563791 1.6886794 1.7277143 1.7571010 1.7987750 1.8164556 1.8749687 1.8792525 1.9007201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3238.158 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29075 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250526 -5.7250466 -3.2473089 -3.2473052 -3.2394287 -3.2394194 -3.2139971 -3.2139819 -1.9858790 -1.9857574 -1.9847063 -1.9844067 -1.9821828 -1.9820168 -1.9810681 -1.9809924 -1.9786030 -1.9785246 -1.9784082 -1.9782592 -1.9770205 -1.9768460 -1.9762277 -1.9759408 -1.9747016 -1.9743272 -1.9730131 -1.9727852 -0.3307016 -0.1690244 -0.0896093 -0.0623970 0.2736920 0.2991204 0.3326693 0.3377787 0.4077296 0.4085309 0.4623122 0.4691954 0.4762320 0.5351710 0.5643377 0.5680053 0.5755711 0.5988037 0.6436201 0.6811222 0.7462041 0.7732597 0.7796622 0.9337539 0.9653316 1.0206481 1.0749281 1.2236887 1.2402947 1.2602015 1.3469948 1.3595998 1.4252585 1.5499490 1.5595852 1.6429461 1.6566794 1.6887795 1.7274312 1.7571423 1.7990592 1.8161810 1.8757795 1.8788056 1.9003550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29130 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250521 -5.7250461 -3.2473160 -3.2473123 -3.2394279 -3.2394186 -3.2139965 -3.2139812 -1.9858745 -1.9857533 -1.9847080 -1.9844091 -1.9821843 -1.9820186 -1.9810620 -1.9809864 -1.9786045 -1.9785265 -1.9784100 -1.9782614 -1.9770201 -1.9768461 -1.9762252 -1.9759388 -1.9747009 -1.9743272 -1.9730125 -1.9727852 -0.3303339 -0.1687978 -0.0893216 -0.0621459 0.2739880 0.2988294 0.3326193 0.3377699 0.4077161 0.4082213 0.4623565 0.4687964 0.4761777 0.5350922 0.5641581 0.5679771 0.5755521 0.5988415 0.6436301 0.6809465 0.7461946 0.7729160 0.7794903 0.9332819 0.9651509 1.0205268 1.0744040 1.2240972 1.2394640 1.2599558 1.3467471 1.3593639 1.4253833 1.5493270 1.5595343 1.6431166 1.6569802 1.6888760 1.7271448 1.7571776 1.7993436 1.8159077 1.8765861 1.8783655 1.8999922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29185 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250515 -5.7250455 -3.2473230 -3.2473194 -3.2394272 -3.2394179 -3.2139958 -3.2139806 -1.9858701 -1.9857493 -1.9847098 -1.9844116 -1.9821857 -1.9820204 -1.9810559 -1.9809803 -1.9786061 -1.9785285 -1.9784118 -1.9782637 -1.9770196 -1.9768462 -1.9762226 -1.9759369 -1.9747002 -1.9743273 -1.9730118 -1.9727852 -0.3299657 -0.1685714 -0.0890335 -0.0618947 0.2742787 0.2985343 0.3325688 0.3377721 0.4077012 0.4079061 0.4623994 0.4683978 0.4761281 0.5350121 0.5639792 0.5679489 0.5755332 0.5988795 0.6436406 0.6807727 0.7461852 0.7725754 0.7793208 0.9328084 0.9649688 1.0204032 1.0738813 1.2245059 1.2386338 1.2597130 1.3465026 1.3591314 1.4255093 1.5487041 1.5594814 1.6432870 1.6572816 1.6889688 1.7268554 1.7572068 1.7996279 1.8156356 1.8773884 1.8779323 1.8996320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29240 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250510 -5.7250450 -3.2473301 -3.2473265 -3.2394264 -3.2394171 -3.2139951 -3.2139800 -1.9858656 -1.9857453 -1.9847116 -1.9844141 -1.9821872 -1.9820222 -1.9810498 -1.9809743 -1.9786076 -1.9785304 -1.9784137 -1.9782660 -1.9770191 -1.9768463 -1.9762201 -1.9759350 -1.9746995 -1.9743274 -1.9730111 -1.9727851 -0.3295968 -0.1683453 -0.0887453 -0.0616433 0.2745636 0.2982360 0.3325179 0.3377849 0.4075856 0.4076851 0.4624411 0.4679998 0.4760831 0.5349305 0.5638009 0.5679207 0.5755145 0.5989177 0.6436515 0.6806008 0.7461758 0.7722377 0.7791538 0.9323335 0.9647852 1.0202774 1.0733599 1.2249148 1.2378039 1.2594729 1.3462613 1.3589023 1.4256363 1.5480802 1.5594266 1.6434575 1.6575835 1.6890579 1.7265630 1.7572299 1.7999124 1.8153649 1.8775062 1.8781859 1.8992745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29295 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250504 -5.7250444 -3.2473372 -3.2473335 -3.2394256 -3.2394163 -3.2139945 -3.2139794 -1.9858611 -1.9857413 -1.9847133 -1.9844165 -1.9821886 -1.9820240 -1.9810438 -1.9809683 -1.9786092 -1.9785323 -1.9784155 -1.9782683 -1.9770186 -1.9768464 -1.9762176 -1.9759331 -1.9746988 -1.9743274 -1.9730105 -1.9727851 -0.3292275 -0.1681195 -0.0884567 -0.0613918 0.2748422 0.2979354 0.3324665 0.3378081 0.4072597 0.4076677 0.4624814 0.4676023 0.4760427 0.5348475 0.5636233 0.5678926 0.5754959 0.5989560 0.6436628 0.6804309 0.7461664 0.7719030 0.7789892 0.9318571 0.9646002 1.0201492 1.0728400 1.2253239 1.2369746 1.2592358 1.3460232 1.3586767 1.4257644 1.5474554 1.5593699 1.6436280 1.6578860 1.6891433 1.7262679 1.7572467 1.8001969 1.8150956 1.8770872 1.8789784 1.8989197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 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 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4163.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29350 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250498 -5.7250439 -3.2473442 -3.2473406 -3.2394248 -3.2394156 -3.2139938 -3.2139788 -1.9858567 -1.9857373 -1.9847151 -1.9844190 -1.9821900 -1.9820258 -1.9810377 -1.9809623 -1.9786107 -1.9785343 -1.9784173 -1.9782706 -1.9770181 -1.9768464 -1.9762151 -1.9759312 -1.9746980 -1.9743275 -1.9730098 -1.9727851 -0.3288575 -0.1678939 -0.0881679 -0.0611401 0.2751139 0.2976335 0.3324146 0.3378414 0.4069285 0.4076489 0.4625204 0.4672054 0.4760068 0.5347631 0.5634464 0.5678645 0.5754775 0.5989944 0.6436746 0.6802629 0.7461571 0.7715712 0.7788271 0.9313794 0.9644137 1.0200188 1.0723215 1.2257331 1.2361457 1.2590015 1.3457884 1.3584545 1.4258937 1.5468297 1.5593112 1.6437983 1.6581890 1.6892250 1.7259701 1.7572572 1.8004814 1.8148276 1.8766755 1.8797657 1.8985677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2775.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29405 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250493 -5.7250434 -3.2473513 -3.2473476 -3.2394241 -3.2394148 -3.2139932 -3.2139781 -1.9858522 -1.9857333 -1.9847169 -1.9844214 -1.9821915 -1.9820276 -1.9810316 -1.9809563 -1.9786122 -1.9785362 -1.9784191 -1.9782729 -1.9770176 -1.9768465 -1.9762126 -1.9759293 -1.9746973 -1.9743276 -1.9730091 -1.9727851 -0.3284871 -0.1676685 -0.0878787 -0.0608883 0.2753779 0.2973312 0.3323622 0.3378844 0.4065919 0.4076288 0.4625582 0.4668091 0.4759754 0.5346771 0.5632703 0.5678364 0.5754592 0.5990330 0.6436869 0.6800968 0.7461478 0.7712424 0.7786674 0.9309002 0.9642257 1.0198860 1.0718043 1.2261426 1.2353174 1.2587700 1.3455568 1.3582357 1.4260240 1.5462030 1.5592504 1.6439686 1.6584925 1.6893028 1.7256698 1.7572613 1.8007660 1.8145611 1.8762711 1.8805475 1.8982187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 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 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29460 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250487 -5.7250428 -3.2473583 -3.2473547 -3.2394233 -3.2394141 -3.2139925 -3.2139775 -1.9858478 -1.9857293 -1.9847186 -1.9844239 -1.9821929 -1.9820293 -1.9810255 -1.9809503 -1.9786138 -1.9785381 -1.9784209 -1.9782752 -1.9770171 -1.9768466 -1.9762100 -1.9759273 -1.9746966 -1.9743276 -1.9730085 -1.9727851 -0.3281160 -0.1674435 -0.0875894 -0.0606364 0.2756335 0.2970297 0.3323094 0.3379368 0.4062501 0.4076073 0.4625947 0.4664135 0.4759484 0.5345897 0.5630950 0.5678083 0.5754410 0.5990717 0.6436996 0.6799326 0.7461386 0.7709166 0.7785102 0.9304196 0.9640362 1.0197510 1.0712885 1.2265522 1.2344895 1.2585414 1.3453284 1.3580203 1.4261553 1.5455754 1.5591877 1.6441388 1.6587966 1.6893768 1.7253671 1.7572590 1.8010506 1.8142961 1.8758741 1.8813234 1.8978727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29515 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250482 -5.7250423 -3.2473654 -3.2473617 -3.2394225 -3.2394133 -3.2139919 -3.2139769 -1.9858434 -1.9857253 -1.9847204 -1.9844263 -1.9821943 -1.9820311 -1.9810195 -1.9809443 -1.9786153 -1.9785401 -1.9784227 -1.9782774 -1.9770167 -1.9768467 -1.9762075 -1.9759254 -1.9746959 -1.9743277 -1.9730078 -1.9727851 -0.3277445 -0.1672187 -0.0872997 -0.0603843 0.2758798 0.2967300 0.3322561 0.3379984 0.4059031 0.4075844 0.4626300 0.4660187 0.4759257 0.5345008 0.5629204 0.5677802 0.5754231 0.5991106 0.6437127 0.6797703 0.7461294 0.7705938 0.7783554 0.9299377 0.9638453 1.0196136 1.0707742 1.2269620 1.2336621 1.2583156 1.3451032 1.3578084 1.4262878 1.5449470 1.5591230 1.6443088 1.6591012 1.6894470 1.7250622 1.7572501 1.8013353 1.8140325 1.8754847 1.8820933 1.8975298 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29570 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250476 -5.7250417 -3.2473724 -3.2473688 -3.2394217 -3.2394126 -3.2139912 -3.2139763 -1.9858389 -1.9857213 -1.9847221 -1.9844288 -1.9821957 -1.9820329 -1.9810134 -1.9809383 -1.9786168 -1.9785420 -1.9784245 -1.9782797 -1.9770162 -1.9768468 -1.9762050 -1.9759235 -1.9746952 -1.9743277 -1.9730071 -1.9727850 -0.3273723 -0.1669942 -0.0870098 -0.0601321 0.2761161 0.2964334 0.3322023 0.3380687 0.4055510 0.4075600 0.4626642 0.4656245 0.4759072 0.5344104 0.5627467 0.5677522 0.5754053 0.5991495 0.6437264 0.6796098 0.7461203 0.7702739 0.7782030 0.9294544 0.9636529 1.0194739 1.0702612 1.2273720 1.2328352 1.2580926 1.3448813 1.3575999 1.4264213 1.5443177 1.5590562 1.6444787 1.6594064 1.6895133 1.7247551 1.7572346 1.8016200 1.8137705 1.8751030 1.8828569 1.8971901 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 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 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29626 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250471 -5.7250412 -3.2473794 -3.2473758 -3.2394209 -3.2394118 -3.2139906 -3.2139757 -1.9858345 -1.9857173 -1.9847238 -1.9844312 -1.9821972 -1.9820347 -1.9810074 -1.9809323 -1.9786183 -1.9785439 -1.9784263 -1.9782820 -1.9770157 -1.9768469 -1.9762025 -1.9759216 -1.9746944 -1.9743278 -1.9730065 -1.9727850 -0.3269997 -0.1667700 -0.0867197 -0.0598798 0.2763412 0.2961412 0.3321480 0.3381476 0.4051937 0.4075342 0.4626972 0.4652312 0.4758929 0.5343183 0.5625738 0.5677242 0.5753876 0.5991886 0.6437404 0.6794512 0.7461112 0.7699570 0.7780530 0.9289697 0.9634591 1.0193320 1.0697497 1.2277821 1.2320088 1.2578725 1.3446626 1.3573948 1.4265559 1.5436876 1.5589873 1.6446483 1.6597121 1.6895757 1.7244460 1.7572125 1.8019048 1.8135100 1.8747289 1.8836138 1.8968537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2590.527 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29681 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250465 -5.7250406 -3.2473864 -3.2473828 -3.2394202 -3.2394111 -3.2139899 -3.2139751 -1.9858301 -1.9857134 -1.9847256 -1.9844337 -1.9821986 -1.9820364 -1.9810013 -1.9809263 -1.9786198 -1.9785458 -1.9784281 -1.9782842 -1.9770152 -1.9768469 -1.9761999 -1.9759197 -1.9746937 -1.9743279 -1.9730058 -1.9727850 -0.3266265 -0.1665461 -0.0864292 -0.0596273 0.2765541 0.2958547 0.3320933 0.3382347 0.4048314 0.4075069 0.4627292 0.4648387 0.4758827 0.5342247 0.5624018 0.5676961 0.5753701 0.5992278 0.6437549 0.6792943 0.7461022 0.7696430 0.7779055 0.9284837 0.9632638 1.0191877 1.0692396 1.2281924 1.2311829 1.2576552 1.3444472 1.3571932 1.4266915 1.5430566 1.5589164 1.6448176 1.6600184 1.6896342 1.7241350 1.7571835 1.8021896 1.8132511 1.8743627 1.8843640 1.8965207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4857.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4857.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3238.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29736 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250459 -5.7250401 -3.2473934 -3.2473898 -3.2394194 -3.2394103 -3.2139893 -3.2139744 -1.9858257 -1.9857094 -1.9847273 -1.9844361 -1.9822000 -1.9820382 -1.9809953 -1.9809204 -1.9786214 -1.9785478 -1.9784299 -1.9782865 -1.9770147 -1.9768470 -1.9761974 -1.9759178 -1.9746930 -1.9743279 -1.9730051 -1.9727850 -0.3262527 -0.1663226 -0.0861386 -0.0593747 0.2767537 0.2955755 0.3320381 0.3383298 0.4044640 0.4074780 0.4627600 0.4644470 0.4758765 0.5341295 0.5622307 0.5676681 0.5753528 0.5992671 0.6437698 0.6791394 0.7460932 0.7693320 0.7777604 0.9279964 0.9630670 1.0190411 1.0687308 1.2286029 1.2303576 1.2574408 1.3442350 1.3569950 1.4268282 1.5424249 1.5588434 1.6449867 1.6603252 1.6896887 1.7238222 1.7571478 1.8024745 1.8129938 1.8740044 1.8851070 1.8961912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 663 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 663 128 allocate hpanel 0.6 MB dimensions 663 128 allocate spanelus 0.6 MB dimensions 663 128 allocate slen 0.6 MB dimensions 663 128 allocate x2 0.6 MB dimensions 663 128 allocate legendre 8.4 MB dimensions 663 13 128 allocate al,bl (row) 0.2 MB dimensions 663 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 663 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 663 4 allocate phsc 0.0 MB dimensions 663 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9714.475 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5828.685 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 2989.069 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29791 MATRIX SIZE 663 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250454 -5.7250396 -3.2474004 -3.2473968 -3.2394186 -3.2394096 -3.2139886 -3.2139738 -1.9858213 -1.9857055 -1.9847290 -1.9844385 -1.9822014 -1.9820400 -1.9809892 -1.9809144 -1.9786229 -1.9785497 -1.9784317 -1.9782888 -1.9770142 -1.9768471 -1.9761949 -1.9759158 -1.9746922 -1.9743280 -1.9730044 -1.9727850 -0.3258784 -0.1660993 -0.0858476 -0.0591221 0.2769387 0.2953050 0.3319824 0.3384324 0.4040918 0.4074476 0.4627899 0.4640563 0.4758742 0.5340327 0.5620605 0.5676401 0.5753357 0.5993066 0.6437852 0.6789862 0.7460843 0.7690240 0.7776177 0.9275077 0.9628687 1.0188922 1.0682235 1.2290135 1.2295328 1.2572291 1.3440261 1.3568003 1.4269660 1.5417923 1.5587683 1.6451555 1.6606325 1.6897392 1.7235078 1.7571052 1.8027594 1.8127382 1.8736541 1.8858427 1.8958652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29846 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250448 -5.7250390 -3.2474074 -3.2474049 -3.2394178 -3.2394090 -3.2139883 -3.2139732 -1.9858382 -1.9857015 -1.9847307 -1.9844418 -1.9822164 -1.9820417 -1.9809832 -1.9809109 -1.9786244 -1.9785516 -1.9785003 -1.9782961 -1.9770137 -1.9768488 -1.9761975 -1.9759139 -1.9746915 -1.9743397 -1.9730038 -1.9727855 -0.3255036 -0.1658766 -0.0855565 -0.0588692 0.2771072 0.2950446 0.3319258 0.3385424 0.4037146 0.4074155 0.4628187 0.4636665 0.4758757 0.5339335 0.5618782 0.5676121 0.5753188 0.5993450 0.6437920 0.6788348 0.7460744 0.7687189 0.7774774 0.9270178 0.9626690 1.0187407 1.0677176 1.2287085 1.2294243 1.2570203 1.3438201 1.3566090 1.4271048 1.5411588 1.5586904 1.6453239 1.6609404 1.6897856 1.7231914 1.7570552 1.8030443 1.8124826 1.8733098 1.8865694 1.8955428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29901 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250443 -5.7250385 -3.2474144 -3.2474119 -3.2394171 -3.2394083 -3.2139876 -3.2139726 -1.9858338 -1.9856976 -1.9847324 -1.9844442 -1.9822179 -1.9820435 -1.9809772 -1.9809049 -1.9786259 -1.9785535 -1.9785022 -1.9782984 -1.9770132 -1.9768489 -1.9761950 -1.9759120 -1.9746908 -1.9743398 -1.9730031 -1.9727855 -0.3251283 -0.1656540 -0.0852651 -0.0586163 0.2772590 0.2947965 0.3318692 0.3386596 0.4033325 0.4073819 0.4628466 0.4632778 0.4758809 0.5338334 0.5617099 0.5675840 0.5753021 0.5993846 0.6438082 0.6786852 0.7460656 0.7684168 0.7773396 0.9265265 0.9624678 1.0185871 1.0672131 1.2278848 1.2298352 1.2568143 1.3436177 1.3564211 1.4272446 1.5405247 1.5586111 1.6454919 1.6612488 1.6898280 1.7228739 1.7569986 1.8033292 1.8122304 1.8729757 1.8872897 1.8952241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 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 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2450.664 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.29956 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250437 -5.7250380 -3.2474214 -3.2474189 -3.2394163 -3.2394075 -3.2139870 -3.2139720 -1.9858294 -1.9856937 -1.9847341 -1.9844466 -1.9822193 -1.9820452 -1.9809712 -1.9808990 -1.9786274 -1.9785554 -1.9785041 -1.9783007 -1.9770127 -1.9768490 -1.9761924 -1.9759101 -1.9746901 -1.9743399 -1.9730024 -1.9727855 -0.3247524 -0.1654317 -0.0849734 -0.0583633 0.2773921 0.2945620 0.3318120 0.3387836 0.4029457 0.4073465 0.4628736 0.4628900 0.4758898 0.5337316 0.5615426 0.5675560 0.5752855 0.5994244 0.6438249 0.6785373 0.7460568 0.7681177 0.7772042 0.9260340 0.9622651 1.0184313 1.0667100 1.2270616 1.2302463 1.2566112 1.3434185 1.3562367 1.4273855 1.5398898 1.5585296 1.6456595 1.6615577 1.6898664 1.7225552 1.7569350 1.8036142 1.8119800 1.8726499 1.8880020 1.8949093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30011 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250432 -5.7250374 -3.2474283 -3.2474258 -3.2394155 -3.2394068 -3.2139863 -3.2139714 -1.9858251 -1.9856897 -1.9847359 -1.9844490 -1.9822208 -1.9820470 -1.9809652 -1.9808931 -1.9786289 -1.9785573 -1.9785060 -1.9783029 -1.9770122 -1.9768491 -1.9761899 -1.9759082 -1.9746893 -1.9743400 -1.9730017 -1.9727855 -0.3243759 -0.1652098 -0.0846815 -0.0581102 0.2775050 0.2943430 0.3317544 0.3389142 0.4025541 0.4073095 0.4625034 0.4628998 0.4759022 0.5336281 0.5613764 0.5675280 0.5752692 0.5994642 0.6438419 0.6783913 0.7460481 0.7678215 0.7770711 0.9255403 0.9620610 1.0182731 1.0662084 1.2262390 1.2306575 1.2564108 1.3432226 1.3560558 1.4275274 1.5392542 1.5584459 1.6458266 1.6618672 1.6899006 1.7222352 1.7568643 1.8038992 1.8117313 1.8723324 1.8887061 1.8945982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30066 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250426 -5.7250369 -3.2474353 -3.2474328 -3.2394148 -3.2394060 -3.2139857 -3.2139707 -1.9858207 -1.9856858 -1.9847375 -1.9844514 -1.9822222 -1.9820487 -1.9809592 -1.9808871 -1.9786304 -1.9785592 -1.9785080 -1.9783052 -1.9770118 -1.9768492 -1.9761874 -1.9759063 -1.9746886 -1.9743401 -1.9730011 -1.9727854 -0.3239989 -0.1649882 -0.0843894 -0.0578569 0.2775963 0.2941411 0.3316963 0.3390511 0.4021578 0.4072708 0.4621179 0.4629251 0.4759180 0.5335229 0.5612112 0.5674999 0.5752530 0.5995042 0.6438594 0.6782469 0.7460394 0.7675284 0.7769405 0.9250453 0.9618554 1.0181126 1.0657081 1.2254170 1.2310688 1.2562133 1.3430300 1.3558783 1.4276704 1.5386179 1.5583601 1.6459933 1.6621773 1.6899307 1.7219142 1.7567864 1.8041843 1.8114844 1.8720233 1.8894017 1.8942911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3267.551 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30121 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250421 -5.7250363 -3.2474422 -3.2474398 -3.2394140 -3.2394053 -3.2139850 -3.2139701 -1.9858163 -1.9856819 -1.9847392 -1.9844538 -1.9822237 -1.9820505 -1.9809532 -1.9808812 -1.9786319 -1.9785611 -1.9785099 -1.9783075 -1.9770113 -1.9768493 -1.9761849 -1.9759044 -1.9746879 -1.9743402 -1.9730004 -1.9727854 -0.3236214 -0.1647670 -0.0840970 -0.0576036 0.2776646 0.2939579 0.3316378 0.3391942 0.4017569 0.4072302 0.4617335 0.4629496 0.4759372 0.5334159 0.5610470 0.5674718 0.5752371 0.5995442 0.6438774 0.6781043 0.7460308 0.7672381 0.7768123 0.9245491 0.9616483 1.0179498 1.0652093 1.2245955 1.2314803 1.2560186 1.3428406 1.3557043 1.4278144 1.5379809 1.5582721 1.6461593 1.6624878 1.6899566 1.7215921 1.7567013 1.8044693 1.8112394 1.8717227 1.8900886 1.8939880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 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 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2614.041 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30176 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250415 -5.7250358 -3.2474492 -3.2474467 -3.2394132 -3.2394045 -3.2139844 -3.2139695 -1.9858120 -1.9856780 -1.9847409 -1.9844562 -1.9822251 -1.9820522 -1.9809472 -1.9808753 -1.9786334 -1.9785630 -1.9785118 -1.9783097 -1.9770108 -1.9768493 -1.9761824 -1.9759025 -1.9746871 -1.9743403 -1.9729997 -1.9727854 -0.3232434 -0.1645462 -0.0838044 -0.0573502 0.2777085 0.2937951 0.3315788 0.3393432 0.4013515 0.4071879 0.4613504 0.4629734 0.4759596 0.5333072 0.5608840 0.5674438 0.5752213 0.5995843 0.6438957 0.6779634 0.7460222 0.7669509 0.7766864 0.9240516 0.9614398 1.0177847 1.0647120 1.2237746 1.2318919 1.2558267 1.3426545 1.3555337 1.4279594 1.5373432 1.5581819 1.6463248 1.6627990 1.6899783 1.7212692 1.7566089 1.8047544 1.8109962 1.8714305 1.8907667 1.8936889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 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 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4201.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30231 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250410 -5.7250353 -3.2474561 -3.2474536 -3.2394125 -3.2394038 -3.2139837 -3.2139689 -1.9858077 -1.9856741 -1.9847426 -1.9844586 -1.9822265 -1.9820540 -1.9809412 -1.9808694 -1.9786349 -1.9785649 -1.9785137 -1.9783120 -1.9770103 -1.9768494 -1.9761799 -1.9759005 -1.9746864 -1.9743405 -1.9729990 -1.9727854 -0.3228648 -0.1643257 -0.0835115 -0.0570966 0.2777269 0.2936540 0.3315192 0.3394978 0.4009416 0.4071438 0.4609686 0.4629965 0.4759852 0.5331967 0.5607221 0.5674156 0.5752058 0.5996245 0.6439145 0.6778242 0.7460137 0.7666666 0.7765630 0.9235530 0.9612298 1.0176173 1.0642160 1.2229543 1.2323037 1.2556376 1.3424717 1.3553665 1.4281055 1.5367048 1.5580895 1.6464896 1.6631106 1.6899958 1.7209454 1.7565092 1.8050395 1.8107549 1.8711470 1.8914358 1.8933940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30286 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250404 -5.7250347 -3.2474630 -3.2474606 -3.2394117 -3.2394030 -3.2139831 -3.2139683 -1.9858033 -1.9856703 -1.9847443 -1.9844610 -1.9822280 -1.9820557 -1.9809352 -1.9808635 -1.9786364 -1.9785668 -1.9785156 -1.9783142 -1.9770098 -1.9768495 -1.9761774 -1.9758986 -1.9746857 -1.9743406 -1.9729984 -1.9727853 -0.3224857 -0.1641056 -0.0832184 -0.0568430 0.2777188 0.2935360 0.3314593 0.3396578 0.4005272 0.4070978 0.4605880 0.4630190 0.4760138 0.5330844 0.5605613 0.5673875 0.5751905 0.5996648 0.6439337 0.6776867 0.7460053 0.7663853 0.7764419 0.9230531 0.9610183 1.0174476 1.0637215 1.2221346 1.2327155 1.2554513 1.3422922 1.3552028 1.4282525 1.5360658 1.5579949 1.6466538 1.6634228 1.6900091 1.7206210 1.7564022 1.8053246 1.8105156 1.8708721 1.8920955 1.8931033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30341 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250399 -5.7250342 -3.2474699 -3.2474675 -3.2394109 -3.2394023 -3.2139825 -3.2139677 -1.9857990 -1.9856664 -1.9847460 -1.9844634 -1.9822294 -1.9820575 -1.9809292 -1.9808576 -1.9786378 -1.9785687 -1.9785176 -1.9783165 -1.9770093 -1.9768496 -1.9761748 -1.9758967 -1.9746849 -1.9743407 -1.9729977 -1.9727853 -0.3221061 -0.1638858 -0.0829251 -0.0565893 0.2776832 0.2934420 0.3313988 0.3398231 0.4001084 0.4070498 0.4602089 0.4630408 0.4760454 0.5329702 0.5604018 0.5673594 0.5751754 0.5997051 0.6439533 0.6775508 0.7459969 0.7661069 0.7763233 0.9225521 0.9608053 1.0172755 1.0632284 1.2213155 1.2331275 1.2552678 1.3421159 1.3550426 1.4284006 1.5354261 1.5578980 1.6468173 1.6637355 1.6900181 1.7202960 1.7562877 1.8056097 1.8102782 1.8706059 1.8927459 1.8928168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2614.041 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30396 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250393 -5.7250337 -3.2474768 -3.2474744 -3.2394102 -3.2394016 -3.2139818 -3.2139671 -1.9857947 -1.9856625 -1.9847476 -1.9844658 -1.9822308 -1.9820592 -1.9809233 -1.9808517 -1.9786393 -1.9785706 -1.9785195 -1.9783187 -1.9770088 -1.9768497 -1.9761723 -1.9758948 -1.9746842 -1.9743408 -1.9729970 -1.9727853 -0.3217260 -0.1636665 -0.0826316 -0.0563355 0.2776197 0.2933728 0.3313379 0.3399935 0.3996853 0.4070000 0.4598311 0.4630620 0.4760798 0.5328542 0.5602434 0.5673312 0.5751606 0.5997455 0.6439733 0.6774166 0.7459885 0.7658315 0.7762070 0.9220499 0.9605909 1.0171011 1.0627368 1.2204970 1.2335396 1.2550870 1.3419429 1.3548858 1.4285497 1.5347857 1.5577989 1.6469800 1.6640487 1.6900228 1.7199705 1.7561659 1.8058948 1.8100427 1.8703484 1.8925346 1.8933866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30452 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250388 -5.7250331 -3.2474837 -3.2474813 -3.2394097 -3.2394021 -3.2139812 -3.2139669 -1.9858023 -1.9856847 -1.9847512 -1.9844682 -1.9822389 -1.9820690 -1.9809222 -1.9808494 -1.9786426 -1.9785745 -1.9785326 -1.9783218 -1.9770136 -1.9768502 -1.9761750 -1.9759489 -1.9746836 -1.9743443 -1.9730045 -1.9727856 -0.3213453 -0.1634476 -0.0823378 -0.0560816 0.2775279 0.2933287 0.3312764 0.3401657 0.3992571 0.4069481 0.4594548 0.4630824 0.4761155 0.5327364 0.5600862 0.5673028 0.5751453 0.5997849 0.6439937 0.6772794 0.7459654 0.7655585 0.7760930 0.9215463 0.9603750 1.0169244 1.0622465 1.2196789 1.2339517 1.2549091 1.3417731 1.3547319 1.4286986 1.5341445 1.5576968 1.6471416 1.6643623 1.6900221 1.7196443 1.7560345 1.8061798 1.8098093 1.8700977 1.8922557 1.8940163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30507 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250383 -5.7250326 -3.2474906 -3.2474882 -3.2394089 -3.2394013 -3.2139806 -3.2139663 -1.9857981 -1.9856809 -1.9847529 -1.9844706 -1.9822403 -1.9820707 -1.9809163 -1.9808436 -1.9786441 -1.9785763 -1.9785344 -1.9783241 -1.9770131 -1.9768503 -1.9761725 -1.9759470 -1.9746829 -1.9743444 -1.9730038 -1.9727856 -0.3209641 -0.1632291 -0.0820439 -0.0558277 0.2774079 0.2933102 0.3312145 0.3403456 0.3988255 0.4068942 0.4590800 0.4631026 0.4761553 0.5326166 0.5599303 0.5672745 0.5751309 0.5998254 0.6440146 0.6771485 0.7459572 0.7652890 0.7759815 0.9210419 0.9601576 1.0167454 1.0617577 1.2188616 1.2343641 1.2547339 1.3416066 1.3545820 1.4288498 1.5335029 1.5575932 1.6473026 1.6646766 1.6900181 1.7193181 1.7558977 1.8064649 1.8095780 1.8698578 1.8919823 1.8946372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30562 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250377 -5.7250321 -3.2474975 -3.2474951 -3.2394081 -3.2394006 -3.2139799 -3.2139657 -1.9857938 -1.9856771 -1.9847545 -1.9844730 -1.9822417 -1.9820724 -1.9809103 -1.9808377 -1.9786456 -1.9785782 -1.9785363 -1.9783263 -1.9770126 -1.9768504 -1.9761700 -1.9759452 -1.9746821 -1.9743445 -1.9730032 -1.9727856 -0.3205824 -0.1630110 -0.0817497 -0.0555737 0.2772600 0.2933171 0.3311522 0.3405300 0.3983897 0.4068383 0.4587068 0.4631223 0.4761978 0.5324950 0.5597757 0.5672463 0.5751167 0.5998660 0.6440358 0.6770192 0.7459491 0.7650224 0.7758723 0.9205363 0.9599389 1.0165641 1.0612704 1.2180449 1.2347765 1.2545616 1.3414434 1.3544356 1.4290019 1.5328608 1.5574872 1.6474627 1.6649915 1.6900098 1.7189918 1.7557534 1.8067500 1.8093487 1.8696268 1.8917135 1.8952481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30617 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250372 -5.7250315 -3.2475044 -3.2475020 -3.2394074 -3.2393999 -3.2139793 -3.2139651 -1.9857895 -1.9856733 -1.9847562 -1.9844754 -1.9822431 -1.9820741 -1.9809044 -1.9808319 -1.9786470 -1.9785801 -1.9785382 -1.9783285 -1.9770121 -1.9768505 -1.9761675 -1.9759433 -1.9746814 -1.9743446 -1.9730025 -1.9727856 -0.3202002 -0.1627933 -0.0814553 -0.0553196 0.2770847 0.2933490 0.3310893 0.3407188 0.3979499 0.4067803 0.4583352 0.4631416 0.4762427 0.5323715 0.5596223 0.5672180 0.5751029 0.5999067 0.6440575 0.6768915 0.7459410 0.7647588 0.7757655 0.9200296 0.9597186 1.0163805 1.0607845 1.2172289 1.2351891 1.2543920 1.3412835 1.3542926 1.4291550 1.5322181 1.5573790 1.6476218 1.6653069 1.6899972 1.7186654 1.7556016 1.8070351 1.8091215 1.8694047 1.8914492 1.8958486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30672 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250366 -5.7250310 -3.2475113 -3.2475089 -3.2394066 -3.2393991 -3.2139786 -3.2139645 -1.9857853 -1.9856695 -1.9847578 -1.9844777 -1.9822445 -1.9820758 -1.9808985 -1.9808260 -1.9786485 -1.9785820 -1.9785400 -1.9783307 -1.9770116 -1.9768506 -1.9761651 -1.9759415 -1.9746807 -1.9743447 -1.9730018 -1.9727855 -0.3198174 -0.1625760 -0.0811607 -0.0550654 0.2768828 0.2934052 0.3310260 0.3409117 0.3975060 0.4067201 0.4579652 0.4631605 0.4762900 0.5322461 0.5594702 0.5671896 0.5750892 0.5999474 0.6440796 0.6767655 0.7459329 0.7644982 0.7756611 0.9195219 0.9594969 1.0161946 1.0603001 1.2164136 1.2356017 1.2542252 1.3411268 1.3541531 1.4293092 1.5315748 1.5572684 1.6477799 1.6656228 1.6899801 1.7183390 1.7554422 1.8073203 1.8088965 1.8691915 1.8911894 1.8964388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30727 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250361 -5.7250305 -3.2475181 -3.2475157 -3.2394059 -3.2393984 -3.2139780 -3.2139639 -1.9857811 -1.9856658 -1.9847595 -1.9844801 -1.9822459 -1.9820775 -1.9808926 -1.9808202 -1.9786499 -1.9785838 -1.9785419 -1.9783330 -1.9770111 -1.9768506 -1.9761626 -1.9759396 -1.9746799 -1.9743448 -1.9730012 -1.9727855 -0.3194341 -0.1623592 -0.0808658 -0.0548112 0.2766554 0.2934849 0.3309622 0.3411086 0.3970582 0.4066577 0.4575970 0.4631790 0.4763396 0.5321187 0.5593195 0.5671613 0.5750758 0.5999881 0.6441021 0.6766410 0.7459250 0.7642405 0.7755590 0.9190131 0.9592738 1.0160064 1.0598171 1.2155988 1.2360145 1.2540611 1.3409734 1.3540171 1.4294643 1.5309309 1.5571556 1.6479370 1.6659392 1.6899586 1.7180128 1.7552752 1.8076053 1.8086736 1.8689873 1.8909344 1.8970185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30782 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250355 -5.7250300 -3.2475250 -3.2475226 -3.2394051 -3.2393977 -3.2139774 -3.2139633 -1.9857768 -1.9856620 -1.9847611 -1.9844824 -1.9822473 -1.9820792 -1.9808867 -1.9808144 -1.9786514 -1.9785857 -1.9785438 -1.9783352 -1.9770106 -1.9768507 -1.9761601 -1.9759378 -1.9746792 -1.9743450 -1.9730005 -1.9727855 -0.3190503 -0.1621429 -0.0805708 -0.0545569 0.2764037 0.2935870 0.3308980 0.3413094 0.3966065 0.4065932 0.4572305 0.4631972 0.4763914 0.5319894 0.5591701 0.5671328 0.5750627 0.6000289 0.6441250 0.6765180 0.7459171 0.7639857 0.7754593 0.9185032 0.9590491 1.0158159 1.0593355 1.2147847 1.2364273 1.2538998 1.3408233 1.3538845 1.4296204 1.5302866 1.5570404 1.6480929 1.6662562 1.6899327 1.7176868 1.7551006 1.8078904 1.8084529 1.8687920 1.8906840 1.8975875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30837 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250350 -5.7250294 -3.2475318 -3.2475294 -3.2394043 -3.2393969 -3.2139767 -3.2139627 -1.9857726 -1.9856583 -1.9847627 -1.9844848 -1.9822487 -1.9820809 -1.9808808 -1.9808085 -1.9786529 -1.9785875 -1.9785456 -1.9783374 -1.9770101 -1.9768508 -1.9761576 -1.9759359 -1.9746784 -1.9743451 -1.9729998 -1.9727855 -0.3186660 -0.1619270 -0.0802756 -0.0543026 0.2761289 0.2937104 0.3308332 0.3415140 0.3961509 0.4065263 0.4568659 0.4632150 0.4764453 0.5318581 0.5590221 0.5671044 0.5750499 0.6000698 0.6441483 0.6763967 0.7459092 0.7637339 0.7753619 0.9179922 0.9588231 1.0156230 1.0588555 1.2139713 1.2368403 1.2537413 1.3406765 1.3537554 1.4297776 1.5296417 1.5569229 1.6482476 1.6665737 1.6899023 1.7173611 1.7549184 1.8081755 1.8082345 1.8686058 1.8904384 1.8981457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30892 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250345 -5.7250289 -3.2475386 -3.2475363 -3.2394036 -3.2393962 -3.2139761 -3.2139621 -1.9857684 -1.9856545 -1.9847644 -1.9844871 -1.9822501 -1.9820826 -1.9808749 -1.9808027 -1.9786543 -1.9785894 -1.9785475 -1.9783396 -1.9770096 -1.9768509 -1.9761551 -1.9759341 -1.9746777 -1.9743452 -1.9729992 -1.9727855 -0.3182812 -0.1617115 -0.0799802 -0.0540481 0.2758323 0.2938540 0.3307680 0.3417221 0.3956916 0.4064572 0.4565031 0.4632326 0.4765012 0.5317249 0.5588755 0.5670759 0.5750373 0.6001106 0.6441720 0.6762768 0.7459014 0.7634850 0.7752669 0.9174803 0.9585956 1.0154279 1.0583768 1.2131586 1.2372533 1.2535855 1.3405329 1.3536297 1.4299357 1.5289962 1.5568030 1.6484011 1.6668917 1.6898674 1.7170358 1.7547286 1.8080183 1.8084605 1.8684285 1.8901976 1.8986931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4277.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.30947 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250339 -5.7250284 -3.2475454 -3.2475431 -3.2394028 -3.2393955 -3.2139755 -3.2139615 -1.9857642 -1.9856508 -1.9847660 -1.9844895 -1.9822515 -1.9820843 -1.9808690 -1.9807969 -1.9786557 -1.9785913 -1.9785493 -1.9783418 -1.9770091 -1.9768510 -1.9761526 -1.9759322 -1.9746770 -1.9743453 -1.9729985 -1.9727854 -0.3178958 -0.1614965 -0.0796845 -0.0537937 0.2755155 0.2940163 0.3307024 0.3419337 0.3952285 0.4063857 0.4561422 0.4632500 0.4765590 0.5315896 0.5587302 0.5670473 0.5750250 0.6001515 0.6441961 0.6761585 0.7458937 0.7632391 0.7751742 0.9169673 0.9583666 1.0152305 1.0578997 1.2123465 1.2376664 1.2534325 1.3403926 1.3535074 1.4300948 1.5283503 1.5566807 1.6485533 1.6672103 1.6898281 1.7167110 1.7545312 1.8078044 1.8087455 1.8682603 1.8899616 1.8992295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31002 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250334 -5.7250278 -3.2475522 -3.2475499 -3.2394021 -3.2393947 -3.2139748 -3.2139609 -1.9857600 -1.9856471 -1.9847676 -1.9844918 -1.9822529 -1.9820860 -1.9808631 -1.9807911 -1.9786572 -1.9785931 -1.9785512 -1.9783440 -1.9770086 -1.9768511 -1.9761501 -1.9759304 -1.9746762 -1.9743454 -1.9729978 -1.9727854 -0.3175100 -0.1612820 -0.0793887 -0.0535392 0.2751797 0.2941962 0.3306362 0.3421487 0.3947618 0.4063118 0.4557833 0.4632671 0.4766187 0.5314524 0.5585864 0.5670187 0.5750130 0.6001925 0.6442206 0.6760418 0.7458861 0.7629961 0.7750838 0.9164533 0.9581362 1.0150308 1.0574240 1.2115350 1.2380796 1.2532823 1.3402555 1.3533887 1.4302548 1.5277039 1.5565561 1.6487042 1.6675294 1.6897842 1.7163869 1.7543262 1.8075929 1.8090304 1.8681011 1.8897305 1.8997548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4277.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2661.496 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31057 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250328 -5.7250273 -3.2475590 -3.2475567 -3.2394013 -3.2393940 -3.2139742 -3.2139603 -1.9857558 -1.9856434 -1.9847692 -1.9844942 -1.9822542 -1.9820877 -1.9808573 -1.9807854 -1.9786586 -1.9785949 -1.9785530 -1.9783462 -1.9770081 -1.9768511 -1.9761476 -1.9759285 -1.9746755 -1.9743456 -1.9729971 -1.9727854 -0.3171236 -0.1610680 -0.0790927 -0.0532846 0.2748264 0.2943925 0.3305696 0.3423668 0.3942914 0.4062355 0.4554265 0.4632840 0.4766801 0.5313132 0.5584440 0.5669901 0.5750013 0.6002334 0.6442455 0.6759265 0.7458785 0.7627560 0.7749958 0.9159384 0.9579044 1.0148288 1.0569497 1.2107243 1.2384929 1.2531347 1.3401217 1.3532733 1.4304159 1.5270570 1.5564291 1.6488536 1.6678490 1.6897358 1.7160635 1.7541135 1.8073837 1.8093154 1.8679509 1.8895044 1.9002689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31112 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250323 -5.7250268 -3.2475658 -3.2475635 -3.2394006 -3.2393933 -3.2139736 -3.2139597 -1.9857516 -1.9856396 -1.9847708 -1.9844965 -1.9822556 -1.9820893 -1.9808514 -1.9807796 -1.9786601 -1.9785968 -1.9785548 -1.9783484 -1.9770076 -1.9768512 -1.9761451 -1.9759267 -1.9746747 -1.9743457 -1.9729965 -1.9727854 -0.3167368 -0.1608544 -0.0787965 -0.0530301 0.2744570 0.2946038 0.3305025 0.3425881 0.3938175 0.4061567 0.4550717 0.4633008 0.4767432 0.5311719 0.5583031 0.5669614 0.5749898 0.6002744 0.6442708 0.6758127 0.7458710 0.7625189 0.7749101 0.9154224 0.9576711 1.0146245 1.0564770 1.2099143 1.2389062 1.2529899 1.3399912 1.3531614 1.4305779 1.5264096 1.5562997 1.6490015 1.6681691 1.6896829 1.7157409 1.7538933 1.8071769 1.8096002 1.8678097 1.8892832 1.9007718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31167 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250318 -5.7250263 -3.2475726 -3.2475703 -3.2393998 -3.2393926 -3.2139730 -3.2139591 -1.9857474 -1.9856359 -1.9847724 -1.9844988 -1.9822570 -1.9820910 -1.9808456 -1.9807738 -1.9786615 -1.9785986 -1.9785567 -1.9783506 -1.9770071 -1.9768513 -1.9761427 -1.9759249 -1.9746740 -1.9743458 -1.9729958 -1.9727853 -0.3163494 -0.1606414 -0.0785001 -0.0527754 0.2740726 0.2948290 0.3304349 0.3428124 0.3933402 0.4060754 0.4547191 0.4633174 0.4768080 0.5310287 0.5581636 0.5669326 0.5749787 0.6003154 0.6442965 0.6757004 0.7458636 0.7622846 0.7748267 0.9149055 0.9574364 1.0144179 1.0560057 1.2091049 1.2393196 1.2528479 1.3398639 1.3530530 1.4307409 1.5257618 1.5561679 1.6491479 1.6684898 1.6896254 1.7154192 1.7536654 1.8069725 1.8098851 1.8676776 1.8890670 1.9012634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5988.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2851.603 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31222 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250312 -5.7250258 -3.2475794 -3.2475771 -3.2393991 -3.2393918 -3.2139723 -3.2139585 -1.9857433 -1.9856323 -1.9847740 -1.9845011 -1.9822584 -1.9820927 -1.9808397 -1.9807680 -1.9786629 -1.9786005 -1.9785585 -1.9783528 -1.9770066 -1.9768514 -1.9761402 -1.9759230 -1.9746732 -1.9743459 -1.9729951 -1.9727853 -0.3159615 -0.1604288 -0.0782035 -0.0525208 0.2736745 0.2950671 0.3303669 0.3430396 0.3928594 0.4059916 0.4543687 0.4633338 0.4768742 0.5308834 0.5580256 0.5669038 0.5749679 0.6003564 0.6443226 0.6755896 0.7458562 0.7620533 0.7747456 0.9143877 0.9572003 1.0142091 1.0555358 1.2082963 1.2397331 1.2527085 1.3397399 1.3529480 1.4309049 1.5251136 1.5560337 1.6492927 1.6688110 1.6895634 1.7150986 1.7534300 1.8067707 1.8101699 1.8675544 1.8888559 1.9017435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31278 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250307 -5.7250252 -3.2475861 -3.2475839 -3.2393983 -3.2393911 -3.2139717 -3.2139579 -1.9857391 -1.9856286 -1.9847756 -1.9845035 -1.9822597 -1.9820944 -1.9808339 -1.9807623 -1.9786643 -1.9786023 -1.9785603 -1.9783550 -1.9770061 -1.9768515 -1.9761377 -1.9759212 -1.9746725 -1.9743460 -1.9729944 -1.9727853 -0.3155731 -0.1602168 -0.0779068 -0.0522661 0.2732638 0.2953170 0.3302984 0.3432696 0.3923752 0.4059051 0.4540205 0.4633502 0.4769419 0.5307360 0.5578891 0.5668749 0.5749574 0.6003975 0.6443490 0.6754803 0.7458489 0.7618249 0.7746669 0.9138689 0.9569627 1.0139980 1.0550675 1.2074883 1.2401467 1.2525719 1.3396191 1.3528465 1.4310698 1.5244649 1.5558971 1.6494358 1.6691327 1.6894968 1.7147791 1.7531870 1.8065712 1.8104546 1.8674402 1.8886499 1.9022123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 669 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 669 128 allocate hpanel 0.7 MB dimensions 669 128 allocate spanelus 0.7 MB dimensions 669 128 allocate slen 0.7 MB dimensions 669 128 allocate x2 0.7 MB dimensions 669 128 allocate legendre 8.5 MB dimensions 669 13 128 allocate al,bl (row) 0.2 MB dimensions 669 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 669 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 669 4 allocate phsc 0.0 MB dimensions 669 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4990.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4990.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3070.957 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31333 MATRIX SIZE 669 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250302 -5.7250247 -3.2475929 -3.2475906 -3.2393976 -3.2393904 -3.2139711 -3.2139573 -1.9857349 -1.9856249 -1.9847771 -1.9845058 -1.9822611 -1.9820961 -1.9808281 -1.9807565 -1.9786658 -1.9786041 -1.9785622 -1.9783571 -1.9770056 -1.9768516 -1.9761352 -1.9759193 -1.9746717 -1.9743462 -1.9729938 -1.9727853 -0.3151842 -0.1600053 -0.0776099 -0.0520113 0.2728415 0.2955778 0.3302294 0.3435023 0.3918877 0.4058160 0.4536746 0.4633664 0.4770109 0.5305867 0.5577541 0.5668460 0.5749471 0.6004385 0.6443759 0.6753724 0.7458417 0.7615995 0.7745904 0.9133493 0.9567237 1.0137846 1.0546006 1.2066811 1.2405603 1.2524380 1.3395016 1.3527484 1.4312358 1.5238158 1.5557581 1.6495771 1.6694550 1.6894255 1.7144608 1.7529365 1.8063744 1.8107393 1.8673350 1.8884490 1.9026696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31388 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250293 -5.7250242 -3.2475978 -3.2475972 -3.2393968 -3.2393881 -3.2139701 -3.2139564 -1.9857267 -1.9856159 -1.9847786 -1.9845061 -1.9822534 -1.9820435 -1.9808203 -1.9807508 -1.9786470 -1.9785981 -1.9785592 -1.9783559 -1.9770049 -1.9768502 -1.9761279 -1.9759127 -1.9746681 -1.9743345 -1.9729926 -1.9727839 -0.3147947 -0.1597943 -0.0773128 -0.0517564 0.2724088 0.2958490 0.3301664 0.3437380 0.3913974 0.4057246 0.4533333 0.4633856 0.4770814 0.5304384 0.5576206 0.5668194 0.5749388 0.6004805 0.6444032 0.6752659 0.7458372 0.7613993 0.7745176 0.9128297 0.9564841 1.0135711 1.0541352 1.2058757 1.2409769 1.2523073 1.3393900 1.3526539 1.4314026 1.5231664 1.5556168 1.6497168 1.6697785 1.6893497 1.7141439 1.7526789 1.8061810 1.8110242 1.8672416 1.8882540 1.9031168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31443 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250288 -5.7250237 -3.2476046 -3.2476040 -3.2393961 -3.2393874 -3.2139695 -3.2139558 -1.9857225 -1.9856123 -1.9847801 -1.9845084 -1.9822548 -1.9820452 -1.9808145 -1.9807451 -1.9786485 -1.9785999 -1.9785611 -1.9783580 -1.9770044 -1.9768503 -1.9761254 -1.9759109 -1.9746673 -1.9743346 -1.9729919 -1.9727839 -0.3144048 -0.1595839 -0.0770155 -0.0515016 0.2719663 0.2961290 0.3300965 0.3439758 0.3909034 0.4056300 0.4529922 0.4634017 0.4771530 0.5302849 0.5574886 0.5667904 0.5749292 0.6005215 0.6444309 0.6751609 0.7458301 0.7611796 0.7744457 0.9123083 0.9562423 1.0133532 1.0536713 1.2050699 1.2413906 1.2521788 1.3392790 1.3525627 1.4315705 1.5225166 1.5554729 1.6498544 1.6701018 1.6892693 1.7138284 1.7524133 1.8059893 1.8113087 1.8671542 1.8880634 1.9035510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31498 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250283 -5.7250231 -3.2476113 -3.2476107 -3.2393953 -3.2393867 -3.2139689 -3.2139552 -1.9857184 -1.9856087 -1.9847817 -1.9845107 -1.9822561 -1.9820470 -1.9808087 -1.9807394 -1.9786499 -1.9786017 -1.9785629 -1.9783602 -1.9770039 -1.9768504 -1.9761229 -1.9759091 -1.9746666 -1.9743348 -1.9729912 -1.9727839 -0.3140144 -0.1593740 -0.0767181 -0.0512468 0.2715150 0.2964175 0.3300261 0.3442161 0.3904063 0.4055327 0.4526535 0.4634178 0.4772257 0.5301293 0.5573582 0.5667613 0.5749200 0.6005626 0.6444589 0.6750572 0.7458231 0.7609629 0.7743761 0.9117859 0.9559990 1.0131330 1.0532089 1.2042648 1.2418044 1.2520530 1.3391712 1.3524749 1.4317393 1.5218663 1.5553265 1.6499900 1.6704256 1.6891843 1.7135144 1.7521403 1.8058002 1.8115931 1.8670757 1.8878781 1.9039737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2800.758 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31553 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250277 -5.7250226 -3.2476180 -3.2476174 -3.2393946 -3.2393860 -3.2139683 -3.2139546 -1.9857142 -1.9856051 -1.9847832 -1.9845130 -1.9822575 -1.9820487 -1.9808029 -1.9807337 -1.9786514 -1.9786035 -1.9785647 -1.9783624 -1.9770034 -1.9768505 -1.9761205 -1.9759073 -1.9746658 -1.9743350 -1.9729906 -1.9727838 -0.3136235 -0.1591647 -0.0764205 -0.0509920 0.2710556 0.2967137 0.3299552 0.3444587 0.3899062 0.4054326 0.4523174 0.4634338 0.4772995 0.5299717 0.5572293 0.5667321 0.5749111 0.6006036 0.6444873 0.6749550 0.7458161 0.7607490 0.7743089 0.9112628 0.9557544 1.0129106 1.0527479 1.2034605 1.2422182 1.2519299 1.3390666 1.3523905 1.4319090 1.5212156 1.5551777 1.6501236 1.6707499 1.6890946 1.7132021 1.7518598 1.8056138 1.8118775 1.8670060 1.8876980 1.9043847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3267.551 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31608 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250272 -5.7250221 -3.2476247 -3.2476241 -3.2393938 -3.2393853 -3.2139677 -3.2139540 -1.9857101 -1.9856015 -1.9847848 -1.9845153 -1.9822589 -1.9820505 -1.9807971 -1.9807280 -1.9786528 -1.9786054 -1.9785665 -1.9783646 -1.9770029 -1.9768506 -1.9761180 -1.9759055 -1.9746651 -1.9743351 -1.9729899 -1.9727838 -0.3132322 -0.1589559 -0.0761227 -0.0507372 0.2705889 0.2970172 0.3298839 0.3447036 0.3894030 0.4053295 0.4519839 0.4634497 0.4773743 0.5298120 0.5571019 0.5667028 0.5749026 0.6006446 0.6445161 0.6748541 0.7458093 0.7605380 0.7742439 0.9107388 0.9555083 1.0126859 1.0522884 1.2026569 1.2426321 1.2518095 1.3389653 1.3523096 1.4320797 1.5205646 1.5550264 1.6502550 1.6710748 1.6890003 1.7128915 1.7515718 1.8054300 1.8121618 1.8669451 1.8875232 1.9047842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 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 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9802.654 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5881.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31663 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250267 -5.7250216 -3.2476314 -3.2476308 -3.2393931 -3.2393846 -3.2139670 -3.2139534 -1.9857060 -1.9855979 -1.9847863 -1.9845176 -1.9822602 -1.9820522 -1.9807914 -1.9807223 -1.9786542 -1.9786072 -1.9785684 -1.9783667 -1.9770024 -1.9768507 -1.9761155 -1.9759036 -1.9746643 -1.9743353 -1.9729892 -1.9727838 -0.3128403 -0.1587477 -0.0758248 -0.0504824 0.2701154 0.2973273 0.3298121 0.3449507 0.3888968 0.4052236 0.4516530 0.4634657 0.4774500 0.5296503 0.5569761 0.5666735 0.5748943 0.6006857 0.6445453 0.6747547 0.7458025 0.7603299 0.7741811 0.9102140 0.9552608 1.0124589 1.0518305 1.2018541 1.2430460 1.2516918 1.3388672 1.3522321 1.4322514 1.5199133 1.5548727 1.6503842 1.6714001 1.6889013 1.7125828 1.7512766 1.8052491 1.8124460 1.8668930 1.8873537 1.9051721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31718 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250262 -5.7250211 -3.2476381 -3.2476375 -3.2393924 -3.2393839 -3.2139664 -3.2139528 -1.9857019 -1.9855943 -1.9847879 -1.9845199 -1.9822616 -1.9820539 -1.9807856 -1.9807166 -1.9786557 -1.9786090 -1.9785702 -1.9783689 -1.9770019 -1.9768508 -1.9761130 -1.9759018 -1.9746636 -1.9743355 -1.9729885 -1.9727838 -0.3124479 -0.1585401 -0.0755267 -0.0502276 0.2696358 0.2976435 0.3297399 0.3452000 0.3883877 0.4051147 0.4513248 0.4634817 0.4775267 0.5294865 0.5568519 0.5666441 0.5748865 0.6007267 0.6445749 0.6746566 0.7457958 0.7601247 0.7741207 0.9096883 0.9550119 1.0122297 1.0513740 1.2010520 1.2434600 1.2515768 1.3387723 1.3521580 1.4324240 1.5192616 1.5547164 1.6505111 1.6717260 1.6887977 1.7122760 1.7509739 1.8050708 1.8127301 1.8668496 1.8871896 1.9055485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 665 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 665 128 allocate hpanel 0.6 MB dimensions 665 128 allocate spanelus 0.6 MB dimensions 665 128 allocate slen 0.6 MB dimensions 665 128 allocate x2 0.6 MB dimensions 665 128 allocate legendre 8.4 MB dimensions 665 13 128 allocate al,bl (row) 0.2 MB dimensions 665 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 665 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 665 4 allocate phsc 0.0 MB dimensions 665 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4901.327 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4901.327 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3016.201 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.061 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31773 MATRIX SIZE 665 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250256 -5.7250206 -3.2476447 -3.2476442 -3.2393916 -3.2393832 -3.2139658 -3.2139522 -1.9856978 -1.9855907 -1.9847894 -1.9845222 -1.9822629 -1.9820557 -1.9807798 -1.9807109 -1.9786571 -1.9786108 -1.9785720 -1.9783710 -1.9770014 -1.9768509 -1.9761105 -1.9759000 -1.9746629 -1.9743357 -1.9729879 -1.9727838 -0.3120551 -0.1583331 -0.0752285 -0.0499728 0.2691505 0.2979654 0.3296672 0.3454513 0.3878757 0.4050028 0.4509993 0.4634976 0.4776042 0.5293207 0.5567293 0.5666146 0.5748790 0.6007677 0.6446048 0.6745598 0.7457892 0.7599224 0.7740625 0.9091619 0.9547616 1.0119983 1.0509190 1.2002506 1.2438740 1.2514644 1.3386806 1.3520874 1.4325975 1.5186096 1.5545577 1.6506357 1.6720524 1.6886895 1.7119714 1.7506641 1.8048954 1.8130141 1.8668148 1.8870308 1.9059133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31828 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250251 -5.7250200 -3.2476514 -3.2476502 -3.2393909 -3.2393824 -3.2139652 -3.2139517 -1.9856670 -1.9855872 -1.9847909 -1.9845237 -1.9822643 -1.9820574 -1.9807741 -1.9807052 -1.9786586 -1.9786126 -1.9785738 -1.9783719 -1.9770009 -1.9768509 -1.9760970 -1.9758982 -1.9746621 -1.9743357 -1.9729872 -1.9727837 -0.3116618 -0.1581266 -0.0749301 -0.0497179 0.2686603 0.2982925 0.3295940 0.3457047 0.3873609 0.4048879 0.4506766 0.4635135 0.4776824 0.5291528 0.5566082 0.5665851 0.5748719 0.6008126 0.6446413 0.6744644 0.7457830 0.7597230 0.7740066 0.9086347 0.9545099 1.0117647 1.0504656 1.1994511 1.2442880 1.2513547 1.3385921 1.3520201 1.4327720 1.5179575 1.5543966 1.6507578 1.6723794 1.6885765 1.7116692 1.7503469 1.8047228 1.8132979 1.8667886 1.8868774 1.9062716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31883 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250246 -5.7250195 -3.2476580 -3.2476569 -3.2393901 -3.2393817 -3.2139646 -3.2139511 -1.9856630 -1.9855836 -1.9847924 -1.9845259 -1.9822656 -1.9820592 -1.9807684 -1.9806996 -1.9786600 -1.9786144 -1.9785756 -1.9783740 -1.9770004 -1.9768510 -1.9760946 -1.9758964 -1.9746614 -1.9743359 -1.9729865 -1.9727837 -0.3112679 -0.1579207 -0.0746316 -0.0494631 0.2681653 0.2986245 0.3295204 0.3459599 0.3868434 0.4047699 0.4503568 0.4635295 0.4777613 0.5289828 0.5564887 0.5665555 0.5748651 0.6008535 0.6446720 0.6743703 0.7457765 0.7595264 0.7739529 0.9081067 0.9542569 1.0115288 1.0500136 1.1986513 1.2447021 1.2512476 1.3385068 1.3519563 1.4329475 1.5173049 1.5542329 1.6508773 1.6727068 1.6884590 1.7113690 1.7500226 1.8045530 1.8135817 1.8667710 1.8867294 1.9066132 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31938 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250240 -5.7250190 -3.2476647 -3.2476635 -3.2393894 -3.2393810 -3.2139640 -3.2139505 -1.9856590 -1.9855801 -1.9847939 -1.9845282 -1.9822669 -1.9820609 -1.9807626 -1.9806939 -1.9786614 -1.9786161 -1.9785774 -1.9783762 -1.9769999 -1.9768511 -1.9760921 -1.9758946 -1.9746606 -1.9743361 -1.9729858 -1.9727837 -0.3108736 -0.1577155 -0.0743329 -0.0492083 0.2676660 0.2989610 0.3294463 0.3462170 0.3863232 0.4046487 0.4500399 0.4635455 0.4778409 0.5288109 0.5563707 0.5665258 0.5748587 0.6008944 0.6447031 0.6742775 0.7457701 0.7593327 0.7739015 0.9075780 0.9540024 1.0112907 1.0495631 1.1978523 1.2451162 1.2511433 1.3384247 1.3518959 1.4331239 1.5166519 1.5540667 1.6509942 1.6730348 1.6883367 1.7110712 1.7496912 1.8043862 1.8138654 1.8667619 1.8865868 1.9069433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.31993 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250235 -5.7250185 -3.2476713 -3.2476702 -3.2393887 -3.2393803 -3.2139633 -3.2139499 -1.9856550 -1.9855766 -1.9847954 -1.9845305 -1.9822683 -1.9820626 -1.9807569 -1.9806883 -1.9786628 -1.9786179 -1.9785792 -1.9783783 -1.9769994 -1.9768512 -1.9760896 -1.9758928 -1.9746599 -1.9743363 -1.9729852 -1.9727837 -0.3104788 -0.1575109 -0.0740341 -0.0489536 0.2671628 0.2993017 0.3293718 0.3464760 0.3858002 0.4045244 0.4497259 0.4635615 0.4779211 0.5286369 0.5562544 0.5664960 0.5748527 0.6009353 0.6447345 0.6741860 0.7457638 0.7591419 0.7738523 0.9070486 0.9537465 1.0110504 1.0491142 1.1970541 1.2455303 1.2510415 1.3383458 1.3518389 1.4333012 1.5159987 1.5538980 1.6511084 1.6733633 1.6882098 1.7107760 1.7493527 1.8042222 1.8141489 1.8667612 1.8864497 1.9072620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32048 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250230 -5.7250180 -3.2476779 -3.2476768 -3.2393879 -3.2393796 -3.2139627 -3.2139493 -1.9856511 -1.9855730 -1.9847969 -1.9845327 -1.9822696 -1.9820643 -1.9807512 -1.9806827 -1.9786642 -1.9786197 -1.9785810 -1.9783804 -1.9769989 -1.9768513 -1.9760872 -1.9758910 -1.9746591 -1.9743364 -1.9729845 -1.9727837 -0.3100836 -0.1573070 -0.0737352 -0.0486988 0.2666561 0.2996463 0.3292968 0.3467367 0.3852747 0.4043969 0.4494150 0.4635775 0.4780018 0.5284609 0.5561397 0.5664662 0.5748471 0.6009761 0.6447664 0.6740958 0.7457576 0.7589539 0.7738054 0.9065184 0.9534893 1.0108079 1.0486667 1.1962566 1.2459445 1.2509424 1.3382701 1.3517854 1.4334794 1.5153452 1.5537268 1.6512197 1.6736923 1.6880783 1.7104833 1.7490071 1.8040613 1.8144323 1.8667688 1.8863180 1.9075693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32104 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250225 -5.7250175 -3.2476845 -3.2476834 -3.2393872 -3.2393789 -3.2139621 -3.2139487 -1.9856471 -1.9855695 -1.9847984 -1.9845350 -1.9822709 -1.9820660 -1.9807455 -1.9806771 -1.9786657 -1.9786215 -1.9785828 -1.9783826 -1.9769984 -1.9768514 -1.9760847 -1.9758892 -1.9746584 -1.9743366 -1.9729838 -1.9727836 -0.3096878 -0.1571036 -0.0734361 -0.0484441 0.2661462 0.2999946 0.3292213 0.3469991 0.3847466 0.4042661 0.4491071 0.4635935 0.4780830 0.5282828 0.5560265 0.5664363 0.5748419 0.6010169 0.6447986 0.6740069 0.7457515 0.7587688 0.7737606 0.9059876 0.9532307 1.0105632 1.0482208 1.1954600 1.2463587 1.2508460 1.3381976 1.3517352 1.4336586 1.5146915 1.5535531 1.6513281 1.6740218 1.6879420 1.7101935 1.7486547 1.8039033 1.8147155 1.8667847 1.8861919 1.9078653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32159 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250219 -5.7250170 -3.2476911 -3.2476900 -3.2393865 -3.2393782 -3.2139615 -3.2139482 -1.9856431 -1.9855660 -1.9847998 -1.9845372 -1.9822723 -1.9820678 -1.9807398 -1.9806715 -1.9786671 -1.9786233 -1.9785846 -1.9783847 -1.9769979 -1.9768515 -1.9760823 -1.9758874 -1.9746576 -1.9743368 -1.9729831 -1.9727836 -0.3092916 -0.1569010 -0.0731369 -0.0481894 0.2656334 0.3003462 0.3291454 0.3472632 0.3842160 0.4041321 0.4488023 0.4636096 0.4781646 0.5281028 0.5559149 0.5664063 0.5748371 0.6010576 0.6448311 0.6739193 0.7457455 0.7585865 0.7737182 0.9054560 0.9529708 1.0103163 1.0477764 1.1946641 1.2467729 1.2507521 1.3381283 1.3516884 1.4338387 1.5140375 1.5533769 1.6514336 1.6743518 1.6878012 1.7099065 1.7482953 1.8037483 1.8149986 1.8668089 1.8860712 1.9081500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32214 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250214 -5.7250165 -3.2476977 -3.2476966 -3.2393857 -3.2393775 -3.2139609 -3.2139476 -1.9856392 -1.9855625 -1.9848013 -1.9845394 -1.9822736 -1.9820695 -1.9807341 -1.9806659 -1.9786685 -1.9786250 -1.9785864 -1.9783868 -1.9769974 -1.9768516 -1.9760798 -1.9758856 -1.9746569 -1.9743370 -1.9729824 -1.9727836 -0.3088949 -0.1566990 -0.0728375 -0.0479347 0.2651180 0.3007011 0.3290691 0.3475289 0.3836830 0.4039947 0.4485007 0.4636256 0.4782466 0.5279207 0.5558049 0.5663762 0.5748327 0.6010983 0.6448641 0.6738329 0.7457395 0.7584071 0.7736779 0.9049238 0.9527094 1.0100672 1.0473335 1.1938691 1.2471871 1.2506609 1.3380621 1.3516450 1.4340198 1.5133832 1.5531982 1.6515359 1.6746824 1.6876556 1.7096224 1.7479291 1.8035964 1.8152816 1.8668412 1.8859560 1.9084236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32269 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250209 -5.7250159 -3.2477043 -3.2477032 -3.2393850 -3.2393768 -3.2139603 -3.2139470 -1.9856353 -1.9855590 -1.9848028 -1.9845417 -1.9822749 -1.9820712 -1.9807285 -1.9806603 -1.9786699 -1.9786268 -1.9785882 -1.9783890 -1.9769969 -1.9768517 -1.9760774 -1.9758838 -1.9746561 -1.9743371 -1.9729818 -1.9727836 -0.3084977 -0.1564976 -0.0725381 -0.0476801 0.2646001 0.3010590 0.3289923 0.3477961 0.3831475 0.4038540 0.4482022 0.4636418 0.4783290 0.5277367 0.5556965 0.5663460 0.5748287 0.6011390 0.6448974 0.6737477 0.7457337 0.7582305 0.7736399 0.9043909 0.9524468 1.0098160 1.0468922 1.1930748 1.2476013 1.2505724 1.3379991 1.3516050 1.4342017 1.5127288 1.5530169 1.6516350 1.6750134 1.6875054 1.7093415 1.7475561 1.8034475 1.8155643 1.8668816 1.8858464 1.9086860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32324 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250204 -5.7250154 -3.2477108 -3.2477098 -3.2393843 -3.2393761 -3.2139597 -3.2139464 -1.9856313 -1.9855556 -1.9848042 -1.9845439 -1.9822762 -1.9820729 -1.9807228 -1.9806547 -1.9786713 -1.9786286 -1.9785900 -1.9783911 -1.9769964 -1.9768518 -1.9760749 -1.9758820 -1.9746554 -1.9743373 -1.9729811 -1.9727836 -0.3081000 -0.1562969 -0.0722385 -0.0474254 0.2640802 0.3014197 0.3289150 0.3480649 0.3826097 0.4037098 0.4479071 0.4636579 0.4784116 0.5275506 0.5555896 0.5663158 0.5748251 0.6011796 0.6449311 0.6736638 0.7457279 0.7580567 0.7736040 0.9038574 0.9521827 1.0095625 1.0464523 1.1922814 1.2480155 1.2504864 1.3379392 1.3515684 1.4343846 1.5120740 1.5528331 1.6517308 1.6753450 1.6873506 1.7090638 1.7471764 1.8033018 1.8158470 1.8669300 1.8857423 1.9089374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 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 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32379 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250199 -5.7250149 -3.2477174 -3.2477163 -3.2393836 -3.2393754 -3.2139591 -3.2139459 -1.9856274 -1.9855521 -1.9848057 -1.9845461 -1.9822776 -1.9820746 -1.9807171 -1.9806491 -1.9786727 -1.9786303 -1.9785918 -1.9783932 -1.9769959 -1.9768518 -1.9760725 -1.9758802 -1.9746546 -1.9743375 -1.9729804 -1.9727835 -0.3077019 -0.1560969 -0.0719388 -0.0471709 0.2635583 0.3017830 0.3288373 0.3483351 0.3820695 0.4035623 0.4476152 0.4636740 0.4784944 0.5273626 0.5554844 0.5662855 0.5748220 0.6012202 0.6449651 0.6735812 0.7457223 0.7578858 0.7735704 0.9033233 0.9519173 1.0093069 1.0460140 1.1914888 1.2484298 1.2504030 1.3378825 1.3515352 1.4345684 1.5114191 1.5526468 1.6518232 1.6756771 1.6871911 1.7087895 1.7467901 1.8031592 1.8161294 1.8669863 1.8856437 1.9091779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32434 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250193 -5.7250144 -3.2477239 -3.2477229 -3.2393828 -3.2393747 -3.2139585 -3.2139453 -1.9856235 -1.9855487 -1.9848071 -1.9845483 -1.9822789 -1.9820763 -1.9807115 -1.9806436 -1.9786741 -1.9786321 -1.9785936 -1.9783953 -1.9769953 -1.9768519 -1.9760700 -1.9758784 -1.9746539 -1.9743377 -1.9729797 -1.9727835 -0.3073033 -0.1558976 -0.0716390 -0.0469164 0.2630347 0.3021488 0.3287591 0.3486068 0.3815271 0.4034113 0.4473266 0.4636902 0.4785774 0.5271727 0.5553807 0.5662551 0.5748193 0.6012607 0.6449996 0.6734997 0.7457167 0.7577176 0.7735389 0.9027885 0.9516506 1.0090492 1.0455773 1.1906971 1.2488440 1.2503223 1.3378289 1.3515054 1.4347532 1.5107640 1.5524580 1.6519121 1.6760097 1.6870270 1.7085186 1.7463972 1.8030197 1.8164117 1.8670505 1.8855507 1.9094075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32489 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250188 -5.7250139 -3.2477305 -3.2477294 -3.2393821 -3.2393740 -3.2139578 -3.2139447 -1.9856196 -1.9855452 -1.9848086 -1.9845505 -1.9822802 -1.9820780 -1.9807059 -1.9806380 -1.9786755 -1.9786338 -1.9785953 -1.9783974 -1.9769948 -1.9768520 -1.9760676 -1.9758766 -1.9746531 -1.9743378 -1.9729790 -1.9727835 -0.3069042 -0.1556990 -0.0713391 -0.0466619 0.2625096 0.3025170 0.3286805 0.3488799 0.3809824 0.4032567 0.4470415 0.4637064 0.4786606 0.5269808 0.5552785 0.5662246 0.5748170 0.6013011 0.6450343 0.6734194 0.7457112 0.7575523 0.7735097 0.9022531 0.9513826 1.0087893 1.0451420 1.1899061 1.2492582 1.2502441 1.3377784 1.3514789 1.4349388 1.5101087 1.5522667 1.6519973 1.6763428 1.6868582 1.7082512 1.7459979 1.8028834 1.8166938 1.8671224 1.8854633 1.9096264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32544 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250183 -5.7250134 -3.2477370 -3.2477359 -3.2393814 -3.2393733 -3.2139572 -3.2139441 -1.9856157 -1.9855418 -1.9848100 -1.9845527 -1.9822815 -1.9820797 -1.9807002 -1.9806325 -1.9786768 -1.9786356 -1.9785971 -1.9783995 -1.9769943 -1.9768521 -1.9760651 -1.9758749 -1.9746524 -1.9743380 -1.9729784 -1.9727835 -0.3065047 -0.1555011 -0.0710390 -0.0464075 0.2619832 0.3028874 0.3286015 0.3491543 0.3804356 0.4030987 0.4467597 0.4637226 0.4787439 0.5267870 0.5551779 0.5661940 0.5748152 0.6013415 0.6450695 0.6733404 0.7457058 0.7573899 0.7734826 0.9017172 0.9511132 1.0085272 1.0447083 1.1891160 1.2496725 1.2501685 1.3377311 1.3514558 1.4351254 1.5094532 1.5520728 1.6520789 1.6766764 1.6866848 1.7079876 1.7455921 1.8027504 1.8169757 1.8672020 1.8853814 1.9098346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32599 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250178 -5.7250129 -3.2477435 -3.2477424 -3.2393807 -3.2393727 -3.2139566 -3.2139436 -1.9856119 -1.9855384 -1.9848114 -1.9845549 -1.9822828 -1.9820814 -1.9806946 -1.9806269 -1.9786782 -1.9786373 -1.9785989 -1.9784016 -1.9769938 -1.9768522 -1.9760627 -1.9758731 -1.9746516 -1.9743382 -1.9729777 -1.9727835 -0.3061047 -0.1553039 -0.0707389 -0.0461531 0.2614555 0.3032599 0.3285220 0.3494300 0.3798866 0.4029371 0.4464815 0.4637388 0.4788272 0.5265912 0.5550789 0.5661633 0.5748138 0.6013818 0.6451050 0.6732625 0.7457005 0.7572302 0.7734577 0.9011807 0.9508424 1.0082630 1.0442762 1.1883268 1.2500867 1.2500955 1.3376869 1.3514361 1.4353129 1.5087975 1.5518763 1.6521566 1.6770105 1.6865069 1.7077278 1.7451801 1.8026206 1.8172573 1.8672892 1.8853051 1.9100322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32654 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250173 -5.7250124 -3.2477500 -3.2477489 -3.2393799 -3.2393720 -3.2139560 -3.2139430 -1.9856080 -1.9855350 -1.9848128 -1.9845571 -1.9822841 -1.9820831 -1.9806890 -1.9806214 -1.9786796 -1.9786390 -1.9786006 -1.9784037 -1.9769933 -1.9768523 -1.9760603 -1.9758713 -1.9746509 -1.9743384 -1.9729770 -1.9727835 -0.3057042 -0.1551075 -0.0704387 -0.0458988 0.2609269 0.3036344 0.3284420 0.3497070 0.3793355 0.4027719 0.4462067 0.4637551 0.4789105 0.5263936 0.5549814 0.5661325 0.5748128 0.6014220 0.6451409 0.6731857 0.7456953 0.7570733 0.7734350 0.9006436 0.9505704 1.0079967 1.0438456 1.1875384 1.2500251 1.2505010 1.3376458 1.3514197 1.4355013 1.5081417 1.5516774 1.6522304 1.6773451 1.6863243 1.7074720 1.7447617 1.8024940 1.8175388 1.8673839 1.8852344 1.9102194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32709 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250168 -5.7250119 -3.2477564 -3.2477554 -3.2393792 -3.2393713 -3.2139554 -3.2139424 -1.9856041 -1.9855316 -1.9848142 -1.9845593 -1.9822854 -1.9820848 -1.9806834 -1.9806159 -1.9786810 -1.9786408 -1.9786024 -1.9784058 -1.9769928 -1.9768524 -1.9760578 -1.9758695 -1.9746501 -1.9743385 -1.9729763 -1.9727834 -0.3053033 -0.1549118 -0.0701384 -0.0456446 0.2603973 0.3040108 0.3283616 0.3499852 0.3787824 0.4026032 0.4459355 0.4637713 0.4789938 0.5261941 0.5548855 0.5661017 0.5748124 0.6014622 0.6451771 0.6731102 0.7456902 0.7569192 0.7734145 0.9001060 0.9502970 1.0077282 1.0434166 1.1867509 1.2499572 1.2509152 1.3376077 1.3514067 1.4356906 1.5074857 1.5514759 1.6523002 1.6776803 1.6861371 1.7072202 1.7443372 1.8023708 1.8178201 1.8674860 1.8851693 1.9103962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32764 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250163 -5.7250114 -3.2477629 -3.2477619 -3.2393785 -3.2393706 -3.2139548 -3.2139418 -1.9856003 -1.9855282 -1.9848156 -1.9845615 -1.9822867 -1.9820864 -1.9806779 -1.9806104 -1.9786823 -1.9786425 -1.9786041 -1.9784079 -1.9769923 -1.9768525 -1.9760554 -1.9758677 -1.9746494 -1.9743387 -1.9729756 -1.9727834 -0.3049019 -0.1547168 -0.0698379 -0.0453905 0.2598670 0.3043890 0.3282808 0.3502647 0.3782273 0.4024307 0.4456678 0.4637876 0.4790770 0.5259927 0.5547911 0.5660707 0.5748123 0.6015022 0.6452137 0.6730357 0.7456852 0.7567679 0.7733961 0.8995679 0.9500224 1.0074577 1.0429891 1.1859642 1.2498919 1.2513294 1.3375728 1.3513970 1.4358808 1.5068296 1.5512718 1.6523659 1.6780159 1.6859453 1.7069726 1.7439067 1.8022508 1.8181011 1.8675955 1.8851097 1.9105628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32819 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250157 -5.7250109 -3.2477694 -3.2477684 -3.2393778 -3.2393699 -3.2139542 -3.2139413 -1.9855965 -1.9855248 -1.9848170 -1.9845637 -1.9822880 -1.9820881 -1.9806723 -1.9806049 -1.9786837 -1.9786442 -1.9786059 -1.9784099 -1.9769918 -1.9768526 -1.9760529 -1.9758660 -1.9746486 -1.9743389 -1.9729750 -1.9727834 -0.3045000 -0.1545226 -0.0695374 -0.0451364 0.2593361 0.3047688 0.3281996 0.3505453 0.3776702 0.4022547 0.4454038 0.4638038 0.4791601 0.5257894 0.5546982 0.5660397 0.5748128 0.6015423 0.6452507 0.6729625 0.7456804 0.7566194 0.7733799 0.8990293 0.9497464 1.0071850 1.0425631 1.1851784 1.2498292 1.2517436 1.3375410 1.3513907 1.4360719 1.5061733 1.5510652 1.6524272 1.6783521 1.6857490 1.7067293 1.7434701 1.8021342 1.8183819 1.8677122 1.8850558 1.9107192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32874 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250152 -5.7250104 -3.2477758 -3.2477748 -3.2393771 -3.2393692 -3.2139536 -3.2139407 -1.9855926 -1.9855215 -1.9848184 -1.9845658 -1.9822893 -1.9820898 -1.9806667 -1.9805995 -1.9786851 -1.9786459 -1.9786076 -1.9784120 -1.9769913 -1.9768527 -1.9760505 -1.9758642 -1.9746479 -1.9743391 -1.9729743 -1.9727834 -0.3040977 -0.1543291 -0.0692368 -0.0448824 0.2588047 0.3051504 0.3281179 0.3508271 0.3771111 0.4020749 0.4451434 0.4638200 0.4792431 0.5255844 0.5546068 0.5660086 0.5748138 0.6015822 0.6452880 0.6728903 0.7456756 0.7564736 0.7733658 0.8984902 0.9494691 1.0069102 1.0421388 1.1843934 1.2497690 1.2521578 1.3375122 1.3513877 1.4362639 1.5055169 1.5508561 1.6524843 1.6786887 1.6855481 1.7064904 1.7430276 1.8020209 1.8186624 1.8678361 1.8850074 1.9108657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32930 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250147 -5.7250099 -3.2477822 -3.2477813 -3.2393764 -3.2393685 -3.2139530 -3.2139401 -1.9855888 -1.9855181 -1.9848197 -1.9845680 -1.9822905 -1.9820915 -1.9806612 -1.9805940 -1.9786864 -1.9786477 -1.9786094 -1.9784141 -1.9769907 -1.9768528 -1.9760481 -1.9758624 -1.9746471 -1.9743393 -1.9729736 -1.9727834 -0.3036949 -0.1541365 -0.0689361 -0.0446285 0.2582729 0.3055334 0.3280357 0.3511099 0.3765502 0.4018915 0.4448866 0.4638362 0.4793258 0.5253775 0.5545169 0.5659773 0.5748152 0.6016220 0.6453256 0.6728192 0.7456709 0.7563306 0.7733539 0.8979506 0.9491906 1.0066334 1.0417159 1.1836094 1.2497114 1.2525720 1.3374865 1.3513880 1.4364569 1.5048604 1.5506445 1.6525369 1.6790259 1.6853427 1.7062561 1.7425792 1.8019110 1.8189427 1.8679671 1.8849646 1.9110023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.32985 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250142 -5.7250094 -3.2477887 -3.2477877 -3.2393756 -3.2393678 -3.2139524 -3.2139396 -1.9855850 -1.9855148 -1.9848211 -1.9845702 -1.9822918 -1.9820931 -1.9806556 -1.9805885 -1.9786878 -1.9786494 -1.9786111 -1.9784162 -1.9769902 -1.9768529 -1.9760456 -1.9758607 -1.9746464 -1.9743394 -1.9729729 -1.9727833 -0.3032917 -0.1539446 -0.0686354 -0.0443746 0.2577409 0.3059180 0.3279532 0.3513939 0.3759875 0.4017044 0.4446336 0.4638524 0.4794084 0.5251688 0.5544285 0.5659460 0.5748171 0.6016618 0.6453637 0.6727493 0.7456663 0.7561904 0.7733441 0.8974105 0.9489107 1.0063544 1.0412947 1.1828262 1.2496562 1.2529862 1.3374638 1.3513917 1.4366507 1.5042038 1.5504303 1.6525849 1.6793635 1.6851328 1.7060265 1.7421251 1.8018045 1.8192228 1.8681050 1.8849274 1.9111291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33040 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250137 -5.7250089 -3.2477951 -3.2477941 -3.2393749 -3.2393672 -3.2139518 -3.2139390 -1.9855812 -1.9855115 -1.9848225 -1.9845723 -1.9822931 -1.9820948 -1.9806501 -1.9805831 -1.9786891 -1.9786511 -1.9786128 -1.9784182 -1.9769897 -1.9768530 -1.9760432 -1.9758589 -1.9746456 -1.9743396 -1.9729722 -1.9727833 -0.3028881 -0.1537535 -0.0683345 -0.0441209 0.2572087 0.3063040 0.3278702 0.3516789 0.3754229 0.4015135 0.4443843 0.4638686 0.4794906 0.5249584 0.5543416 0.5659146 0.5748195 0.6017014 0.6454020 0.6726804 0.7456618 0.7560530 0.7733364 0.8968700 0.9486296 1.0060734 1.0408750 1.1820439 1.2496037 1.2534003 1.3374442 1.3513987 1.4368454 1.5035471 1.5502136 1.6526282 1.6797017 1.6849183 1.7058017 1.7416653 1.8017015 1.8195025 1.8682499 1.8848958 1.9112463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33095 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250132 -5.7250084 -3.2478015 -3.2478005 -3.2393742 -3.2393665 -3.2139512 -3.2139385 -1.9855774 -1.9855081 -1.9848238 -1.9845744 -1.9822944 -1.9820964 -1.9806446 -1.9805776 -1.9786905 -1.9786528 -1.9786146 -1.9784203 -1.9769892 -1.9768530 -1.9760408 -1.9758571 -1.9746448 -1.9743398 -1.9729715 -1.9727833 -0.3024840 -0.1535632 -0.0680336 -0.0438672 0.2566764 0.3066913 0.3277868 0.3519649 0.3748566 0.4013189 0.4441387 0.4638847 0.4795726 0.5247462 0.5542562 0.5658831 0.5748225 0.6017410 0.6454408 0.6726127 0.7456575 0.7559183 0.7733308 0.8963290 0.9483472 1.0057904 1.0404570 1.1812625 1.2495536 1.2538144 1.3374276 1.3514090 1.4370411 1.5028903 1.5499943 1.6526667 1.6800404 1.6846994 1.7055818 1.7412000 1.8016018 1.8197820 1.8684015 1.8848697 1.9113540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33150 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250127 -5.7250079 -3.2478079 -3.2478069 -3.2393735 -3.2393658 -3.2139506 -3.2139379 -1.9855736 -1.9855048 -1.9848251 -1.9845766 -1.9822957 -1.9820981 -1.9806391 -1.9805722 -1.9786918 -1.9786545 -1.9786163 -1.9784223 -1.9769887 -1.9768531 -1.9760384 -1.9758554 -1.9746441 -1.9743400 -1.9729708 -1.9727833 -0.3020794 -0.1533737 -0.0677327 -0.0436137 0.2561441 0.3070799 0.3277029 0.3522520 0.3742885 0.4011206 0.4438969 0.4639008 0.4796542 0.5245322 0.5541722 0.5658515 0.5748259 0.6017805 0.6454799 0.6725459 0.7456532 0.7557863 0.7733274 0.8957877 0.9480635 1.0055052 1.0400404 1.1804820 1.2495060 1.2542285 1.3374141 1.3514226 1.4372376 1.5022334 1.5497725 1.6527004 1.6803795 1.6844760 1.7053669 1.7407291 1.8015056 1.8200612 1.8685599 1.8848493 1.9114523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 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 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33205 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250122 -5.7250075 -3.2478142 -3.2478133 -3.2393728 -3.2393651 -3.2139501 -3.2139373 -1.9855699 -1.9855015 -1.9848265 -1.9845787 -1.9822969 -1.9820998 -1.9806336 -1.9805668 -1.9786932 -1.9786562 -1.9786180 -1.9784244 -1.9769882 -1.9768532 -1.9760359 -1.9758536 -1.9746433 -1.9743402 -1.9729702 -1.9727833 -0.3016744 -0.1531850 -0.0674316 -0.0433602 0.2556119 0.3074698 0.3276187 0.3525400 0.3737188 0.4009185 0.4436589 0.4639168 0.4797355 0.5243166 0.5540897 0.5658198 0.5748298 0.6018198 0.6455193 0.6724803 0.7456491 0.7556571 0.7733261 0.8952459 0.9477786 1.0052181 1.0396255 1.1797025 1.2494610 1.2546426 1.3374036 1.3514395 1.4374350 1.5015764 1.5495482 1.6527291 1.6807192 1.6842481 1.7051572 1.7402528 1.8014128 1.8203401 1.8687249 1.8848344 1.9115414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33260 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250117 -5.7250070 -3.2478206 -3.2478197 -3.2393721 -3.2393644 -3.2139495 -3.2139368 -1.9855661 -1.9854983 -1.9848278 -1.9845808 -1.9822982 -1.9821014 -1.9806281 -1.9805614 -1.9786945 -1.9786579 -1.9786197 -1.9784264 -1.9769876 -1.9768533 -1.9760335 -1.9758518 -1.9746426 -1.9743403 -1.9729695 -1.9727833 -0.3012689 -0.1529972 -0.0671305 -0.0431069 0.2550799 0.3078609 0.3275340 0.3528289 0.3731474 0.4007126 0.4434247 0.4639328 0.4798164 0.5240992 0.5540085 0.5657880 0.5748343 0.6018591 0.6455591 0.6724157 0.7456450 0.7555306 0.7733268 0.8947037 0.9474925 1.0049289 1.0392122 1.1789238 1.2494185 1.2550566 1.3373960 1.3514597 1.4376333 1.5009194 1.5493214 1.6527526 1.6810594 1.6840159 1.7049527 1.7397712 1.8013236 1.8206187 1.8688965 1.8848250 1.9116213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33315 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250112 -5.7250065 -3.2478269 -3.2478260 -3.2393714 -3.2393638 -3.2139489 -3.2139362 -1.9855624 -1.9854950 -1.9848291 -1.9845829 -1.9822994 -1.9821031 -1.9806226 -1.9805560 -1.9786958 -1.9786595 -1.9786214 -1.9784284 -1.9769871 -1.9768534 -1.9760311 -1.9758501 -1.9746418 -1.9743405 -1.9729688 -1.9727832 -0.3008630 -0.1528101 -0.0668293 -0.0428536 0.2545481 0.3082531 0.3274488 0.3531188 0.3725744 0.4005030 0.4431943 0.4639487 0.4798968 0.5238802 0.5539288 0.5657561 0.5748393 0.6018983 0.6455992 0.6723522 0.7456411 0.7554068 0.7733297 0.8941612 0.9472050 1.0046376 1.0388004 1.1781460 1.2493784 1.2554706 1.3373915 1.3514831 1.4378325 1.5002623 1.5490920 1.6527710 1.6814001 1.6837792 1.7047536 1.7392844 1.8012378 1.8208970 1.8690745 1.8848212 1.9116923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33370 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250107 -5.7250060 -3.2478333 -3.2478324 -3.2393707 -3.2393631 -3.2139483 -3.2139357 -1.9855586 -1.9854917 -1.9848304 -1.9845851 -1.9823007 -1.9821047 -1.9806172 -1.9805506 -1.9786971 -1.9786612 -1.9786232 -1.9784305 -1.9769866 -1.9768535 -1.9760287 -1.9758483 -1.9746411 -1.9743407 -1.9729681 -1.9727832 -0.3004567 -0.1526240 -0.0665281 -0.0426005 0.2540168 0.3086464 0.3273633 0.3534096 0.3719998 0.4002896 0.4429678 0.4639646 0.4799768 0.5236596 0.5538506 0.5657241 0.5748448 0.6019373 0.6456397 0.6722896 0.7456373 0.7552857 0.7733347 0.8936183 0.9469164 1.0043444 1.0383903 1.1773692 1.2493408 1.2558846 1.3373900 1.3515099 1.4380326 1.4996052 1.5488601 1.6527841 1.6817412 1.6835381 1.7045600 1.7387924 1.8011556 1.8211750 1.8692588 1.8848230 1.9117544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33425 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250102 -5.7250055 -3.2478396 -3.2478387 -3.2393700 -3.2393624 -3.2139477 -3.2139351 -1.9855549 -1.9854885 -1.9848317 -1.9845872 -1.9823020 -1.9821063 -1.9806117 -1.9805453 -1.9786985 -1.9786629 -1.9786249 -1.9784325 -1.9769861 -1.9768536 -1.9760263 -1.9758466 -1.9746403 -1.9743409 -1.9729674 -1.9727832 -0.3000499 -0.1524387 -0.0662269 -0.0423475 0.2534858 0.3090408 0.3272774 0.3537012 0.3714236 0.4000725 0.4427451 0.4639804 0.4800563 0.5234373 0.5537737 0.5656920 0.5748509 0.6019763 0.6456806 0.6722281 0.7456336 0.7551674 0.7733417 0.8930750 0.9466265 1.0040491 1.0379817 1.1765933 1.2493058 1.2562986 1.3373914 1.3515399 1.4382335 1.4989480 1.5486257 1.6527918 1.6820829 1.6832926 1.7043720 1.7382954 1.8010768 1.8214526 1.8694494 1.8848302 1.9118078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33480 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250097 -5.7250050 -3.2478459 -3.2478450 -3.2393693 -3.2393618 -3.2139471 -3.2139346 -1.9855512 -1.9854853 -1.9848330 -1.9845893 -1.9823032 -1.9821080 -1.9806063 -1.9805399 -1.9786998 -1.9786646 -1.9786266 -1.9784345 -1.9769856 -1.9768537 -1.9760239 -1.9758448 -1.9746395 -1.9743411 -1.9729667 -1.9727832 -0.2996427 -0.1522543 -0.0659255 -0.0420947 0.2529553 0.3094362 0.3271910 0.3539937 0.3708460 0.3998516 0.4425262 0.4639961 0.4801353 0.5232134 0.5536981 0.5656598 0.5748575 0.6020151 0.6457217 0.6721676 0.7456300 0.7550517 0.7733508 0.8925314 0.9463354 1.0037519 1.0375748 1.1758183 1.2492732 1.2567125 1.3373958 1.3515732 1.4384354 1.4982908 1.5483888 1.6527939 1.6824251 1.6830428 1.7041897 1.7377934 1.8010016 1.8217299 1.8696463 1.8848430 1.9118526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33535 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250092 -5.7250045 -3.2478522 -3.2478513 -3.2393686 -3.2393611 -3.2139465 -3.2139340 -1.9855475 -1.9854821 -1.9848343 -1.9845913 -1.9823045 -1.9821096 -1.9806009 -1.9805346 -1.9787011 -1.9786662 -1.9786283 -1.9784365 -1.9769851 -1.9768538 -1.9760215 -1.9758431 -1.9746388 -1.9743413 -1.9729660 -1.9727832 -0.2992351 -0.1520707 -0.0656242 -0.0418419 0.2524253 0.3098327 0.3271042 0.3542871 0.3702668 0.3996269 0.4423112 0.4640117 0.4802136 0.5229880 0.5536240 0.5656276 0.5748647 0.6020538 0.6457633 0.6721081 0.7456266 0.7549388 0.7733620 0.8919875 0.9460431 1.0034526 1.0371694 1.1750443 1.2492430 1.2571263 1.3374031 1.3516097 1.4386381 1.4976336 1.5481494 1.6527905 1.6827677 1.6827887 1.7040132 1.7372864 1.8009299 1.8220068 1.8698492 1.8848613 1.9118889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2788.142 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33590 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250087 -5.7250040 -3.2478585 -3.2478576 -3.2393679 -3.2393604 -3.2139459 -3.2139334 -1.9855438 -1.9854789 -1.9848356 -1.9845934 -1.9823057 -1.9821112 -1.9805954 -1.9805292 -1.9787024 -1.9786679 -1.9786300 -1.9784386 -1.9769845 -1.9768539 -1.9760191 -1.9758413 -1.9746380 -1.9743414 -1.9729654 -1.9727832 -0.2988270 -0.1518880 -0.0653228 -0.0415893 0.2518959 0.3102300 0.3270170 0.3545812 0.3696863 0.3993985 0.4421001 0.4640272 0.4802914 0.5227609 0.5535512 0.5655952 0.5748724 0.6020924 0.6458051 0.6720496 0.7456232 0.7548285 0.7733753 0.8914433 0.9457495 1.0031514 1.0367657 1.1742712 1.2492153 1.2575402 1.3374134 1.3516495 1.4388418 1.4969763 1.5479074 1.6527815 1.6825303 1.6831109 1.7038426 1.7367747 1.8008618 1.8222833 1.8700581 1.8848851 1.9119169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33645 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250082 -5.7250036 -3.2478647 -3.2478639 -3.2393672 -3.2393598 -3.2139453 -3.2139329 -1.9855401 -1.9854757 -1.9848368 -1.9845955 -1.9823069 -1.9821129 -1.9805900 -1.9805239 -1.9787037 -1.9786696 -1.9786317 -1.9784406 -1.9769840 -1.9768540 -1.9760167 -1.9758396 -1.9746373 -1.9743416 -1.9729647 -1.9727831 -0.2984185 -0.1517063 -0.0650214 -0.0413368 0.2513673 0.3106283 0.3269294 0.3548762 0.3691043 0.3991664 0.4418928 0.4640426 0.4803686 0.5225324 0.5534797 0.5655627 0.5748807 0.6021309 0.6458474 0.6719921 0.7456200 0.7547209 0.7733906 0.8908988 0.9454548 1.0028482 1.0363636 1.1734990 1.2491901 1.2579540 1.3374266 1.3516926 1.4390463 1.4963191 1.5476630 1.6527666 1.6822676 1.6834545 1.7036781 1.7362583 1.8007973 1.8225595 1.8702729 1.8849143 1.9119368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33700 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250077 -5.7250031 -3.2478710 -3.2478702 -3.2393665 -3.2393591 -3.2139448 -3.2139323 -1.9855364 -1.9854725 -1.9848381 -1.9845976 -1.9823082 -1.9821145 -1.9805846 -1.9805186 -1.9787050 -1.9786712 -1.9786333 -1.9784426 -1.9769835 -1.9768541 -1.9760143 -1.9758379 -1.9746365 -1.9743418 -1.9729640 -1.9727831 -0.2980096 -0.1515254 -0.0647199 -0.0410845 0.2508393 0.3110275 0.3268414 0.3551719 0.3685210 0.3989305 0.4416894 0.4640579 0.4804452 0.5223024 0.5534095 0.5655301 0.5748896 0.6021692 0.6458899 0.6719355 0.7456169 0.7546160 0.7734079 0.8903541 0.9451588 1.0025431 1.0359631 1.1727278 1.2491673 1.2583677 1.3374427 1.3517388 1.4392517 1.4956619 1.5474160 1.6527459 1.6820007 1.6837987 1.7035196 1.7357373 1.8007363 1.8228353 1.8704936 1.8849490 1.9119486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33756 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250072 -5.7250026 -3.2478772 -3.2478764 -3.2393658 -3.2393584 -3.2139442 -3.2139318 -1.9855328 -1.9854693 -1.9848393 -1.9845996 -1.9823094 -1.9821161 -1.9805793 -1.9805133 -1.9787063 -1.9786729 -1.9786350 -1.9784446 -1.9769830 -1.9768542 -1.9760119 -1.9758361 -1.9746357 -1.9743420 -1.9729633 -1.9727831 -0.2976002 -0.1513455 -0.0644184 -0.0408323 0.2503121 0.3114276 0.3267530 0.3554684 0.3679363 0.3986909 0.4414898 0.4640731 0.4805210 0.5220708 0.5533407 0.5654974 0.5748991 0.6022074 0.6459328 0.6718799 0.7456140 0.7545138 0.7734273 0.8898090 0.9448617 1.0022360 1.0355642 1.1719576 1.2491470 1.2587814 1.3374618 1.3517883 1.4394579 1.4950046 1.5471666 1.6527193 1.6817295 1.6841433 1.7033674 1.7352117 1.8006790 1.8231107 1.8707200 1.8849892 1.9119525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33811 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250067 -5.7250021 -3.2478834 -3.2478827 -3.2393651 -3.2393578 -3.2139436 -3.2139312 -1.9855291 -1.9854662 -1.9848406 -1.9846017 -1.9823106 -1.9821177 -1.9805739 -1.9805080 -1.9787076 -1.9786745 -1.9786367 -1.9784466 -1.9769825 -1.9768543 -1.9760095 -1.9758344 -1.9746350 -1.9743422 -1.9729626 -1.9727831 -0.2971904 -0.1511665 -0.0641169 -0.0405803 0.2497858 0.3118285 0.3266642 0.3557656 0.3673503 0.3984476 0.4412941 0.4640881 0.4805962 0.5218378 0.5532731 0.5654646 0.5749091 0.6022455 0.6459761 0.6718253 0.7456111 0.7544142 0.7734487 0.8892638 0.9445634 1.0019269 1.0351670 1.1711883 1.2491291 1.2591951 1.3374837 1.3518410 1.4396651 1.4943474 1.5469146 1.6526867 1.6814542 1.6844884 1.7032214 1.7346816 1.8006252 1.8233857 1.8709521 1.8850348 1.9119486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33866 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250062 -5.7250016 -3.2478897 -3.2478889 -3.2393644 -3.2393571 -3.2139430 -3.2139307 -1.9855255 -1.9854630 -1.9848418 -1.9846037 -1.9823119 -1.9821193 -1.9805685 -1.9805027 -1.9787089 -1.9786761 -1.9786384 -1.9784486 -1.9769819 -1.9768544 -1.9760071 -1.9758327 -1.9746342 -1.9743424 -1.9729619 -1.9727831 -0.2967802 -0.1509884 -0.0638153 -0.0403284 0.2492603 0.3122302 0.3265750 0.3560636 0.3667630 0.3982007 0.4411022 0.4641030 0.4806706 0.5216034 0.5532068 0.5654317 0.5749197 0.6022835 0.6460197 0.6717715 0.7456084 0.7543172 0.7734722 0.8887183 0.9442639 1.0016160 1.0347714 1.1704200 1.2491136 1.2596087 1.3375085 1.3518969 1.4398731 1.4936902 1.5466602 1.6526480 1.6811747 1.6848340 1.7030817 1.7341472 1.8005750 1.8236602 1.8711897 1.8850858 1.9119370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33921 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250057 -5.7250012 -3.2478959 -3.2478951 -3.2393637 -3.2393564 -3.2139424 -3.2139302 -1.9855219 -1.9854599 -1.9848430 -1.9846058 -1.9823131 -1.9821209 -1.9805632 -1.9804975 -1.9787102 -1.9786778 -1.9786400 -1.9784505 -1.9769814 -1.9768545 -1.9760047 -1.9758309 -1.9746335 -1.9743426 -1.9729612 -1.9727831 -0.2963696 -0.1508112 -0.0635138 -0.0400767 0.2487358 0.3126326 0.3264854 0.3563622 0.3661745 0.3979501 0.4409142 0.4641178 0.4807443 0.5213676 0.5531417 0.5653987 0.5749309 0.6023213 0.6460636 0.6717187 0.7456058 0.7542230 0.7734976 0.8881725 0.9439633 1.0013031 1.0343774 1.1696527 1.2491005 1.2600223 1.3375362 1.3519561 1.4400820 1.4930331 1.5464033 1.6526031 1.6808911 1.6851802 1.7029486 1.7336085 1.8005284 1.8239343 1.8714329 1.8851422 1.9119180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.33976 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250052 -5.7250007 -3.2479021 -3.2479013 -3.2393630 -3.2393558 -3.2139419 -3.2139296 -1.9855182 -1.9854568 -1.9848442 -1.9846078 -1.9823143 -1.9821225 -1.9805578 -1.9804922 -1.9787114 -1.9786794 -1.9786417 -1.9784525 -1.9769809 -1.9768546 -1.9760023 -1.9758292 -1.9746327 -1.9743427 -1.9729605 -1.9727830 -0.2959586 -0.1506351 -0.0632122 -0.0398251 0.2482122 0.3130359 0.3263955 0.3566615 0.3655848 0.3976959 0.4407300 0.4641324 0.4808172 0.5211304 0.5530779 0.5653656 0.5749427 0.6023590 0.6461078 0.6716669 0.7456034 0.7541313 0.7735251 0.8876266 0.9436615 1.0009883 1.0339850 1.1688863 1.2490899 1.2604358 1.3375668 1.3520184 1.4402917 1.4923759 1.5461440 1.6525520 1.6806033 1.6855268 1.7028219 1.7330656 1.8004854 1.8242080 1.8716814 1.8852040 1.9118915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34031 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250047 -5.7250002 -3.2479082 -3.2479075 -3.2393623 -3.2393551 -3.2139413 -3.2139291 -1.9855146 -1.9854537 -1.9848454 -1.9846098 -1.9823155 -1.9821241 -1.9805525 -1.9804870 -1.9787127 -1.9786810 -1.9786434 -1.9784545 -1.9769804 -1.9768546 -1.9759999 -1.9758275 -1.9746319 -1.9743429 -1.9729598 -1.9727830 -0.2955471 -0.1504598 -0.0629107 -0.0395737 0.2476897 0.3134399 0.3263051 0.3569615 0.3649938 0.3974380 0.4405496 0.4641469 0.4808893 0.5208918 0.5530154 0.5653324 0.5749551 0.6023965 0.6461524 0.6716159 0.7456011 0.7540423 0.7735546 0.8870805 0.9433586 1.0006716 1.0335943 1.1681210 1.2490816 1.2608493 1.3376002 1.3520838 1.4405023 1.4917189 1.5458821 1.6524947 1.6803115 1.6858738 1.7027018 1.7325186 1.8004460 1.8244812 1.8719353 1.8852711 1.9118578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34086 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250042 -5.7249997 -3.2479144 -3.2479137 -3.2393616 -3.2393545 -3.2139407 -3.2139285 -1.9855110 -1.9854506 -1.9848466 -1.9846118 -1.9823167 -1.9821257 -1.9805472 -1.9804817 -1.9787140 -1.9786826 -1.9786450 -1.9784565 -1.9769798 -1.9768547 -1.9759975 -1.9758258 -1.9746312 -1.9743431 -1.9729592 -1.9727830 -0.2951352 -0.1502856 -0.0626091 -0.0393225 0.2471683 0.3138446 0.3262143 0.3572621 0.3644018 0.3971766 0.4403730 0.4641611 0.4809605 0.5206519 0.5529540 0.5652991 0.5749682 0.6024339 0.6461974 0.6715659 0.7455989 0.7539559 0.7735861 0.8865342 0.9430545 1.0003530 1.0332053 1.1673566 1.2490758 1.2612627 1.3376364 1.3521525 1.4407138 1.4910619 1.5456178 1.6524310 1.6800156 1.6862214 1.7025883 1.7319676 1.8004103 1.8247540 1.8721945 1.8853436 1.9118169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34141 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250037 -5.7249993 -3.2479205 -3.2479198 -3.2393610 -3.2393538 -3.2139401 -3.2139280 -1.9855075 -1.9854475 -1.9848478 -1.9846138 -1.9823179 -1.9821273 -1.9805419 -1.9804765 -1.9787153 -1.9786843 -1.9786467 -1.9784584 -1.9769793 -1.9768548 -1.9759951 -1.9758240 -1.9746304 -1.9743433 -1.9729585 -1.9727830 -0.2947229 -0.1501124 -0.0623075 -0.0390715 0.2466480 0.3142501 0.3261232 0.3575634 0.3638086 0.3969116 0.4402001 0.4641752 0.4810309 0.5204107 0.5528938 0.5652657 0.5749818 0.6024711 0.6462426 0.6715167 0.7455968 0.7538721 0.7736196 0.8859877 0.9427493 1.0000326 1.0328179 1.1665932 1.2490723 1.2616761 1.3376754 1.3522243 1.4409262 1.4904049 1.5453511 1.6523610 1.6797157 1.6865695 1.7024816 1.7314126 1.8003782 1.8250262 1.8724588 1.8854214 1.9117690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34196 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250032 -5.7249988 -3.2479267 -3.2479260 -3.2393603 -3.2393532 -3.2139396 -3.2139274 -1.9855039 -1.9854445 -1.9848489 -1.9846158 -1.9823192 -1.9821289 -1.9805366 -1.9804713 -1.9787165 -1.9786859 -1.9786483 -1.9784604 -1.9769788 -1.9768549 -1.9759927 -1.9758223 -1.9746296 -1.9743435 -1.9729578 -1.9727830 -0.2943102 -0.1499401 -0.0620059 -0.0388206 0.2461288 0.3146562 0.3260316 0.3578653 0.3632143 0.3966431 0.4400311 0.4641892 0.4811004 0.5201681 0.5528348 0.5652322 0.5749961 0.6025082 0.6462883 0.6714684 0.7455949 0.7537909 0.7736550 0.8854411 0.9424430 0.9997103 1.0324322 1.1658308 1.2490712 1.2620894 1.3377173 1.3522993 1.4411394 1.4897481 1.5450819 1.6522845 1.6794119 1.6869180 1.7023816 1.7308538 1.8003497 1.8252980 1.8727282 1.8855044 1.9117143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34251 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250028 -5.7249983 -3.2479328 -3.2479321 -3.2393596 -3.2393525 -3.2139390 -3.2139269 -1.9855003 -1.9854414 -1.9848501 -1.9846178 -1.9823204 -1.9821305 -1.9805313 -1.9804661 -1.9787178 -1.9786875 -1.9786500 -1.9784623 -1.9769783 -1.9768550 -1.9759904 -1.9758206 -1.9746289 -1.9743437 -1.9729571 -1.9727830 -0.2938971 -0.1497689 -0.0617044 -0.0385700 0.2456109 0.3150629 0.3259397 0.3581678 0.3626189 0.3963712 0.4398657 0.4642029 0.4811690 0.5199244 0.5527770 0.5651986 0.5750110 0.6025451 0.6463342 0.6714210 0.7455931 0.7537124 0.7736924 0.8848944 0.9421355 0.9993861 1.0320481 1.1650695 1.2490725 1.2625027 1.3377620 1.3523774 1.4413535 1.4890913 1.5448103 1.6522016 1.6791041 1.6872671 1.7022884 1.7302911 1.8003248 1.8255692 1.8730026 1.8855928 1.9116527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34306 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250023 -5.7249978 -3.2479389 -3.2479382 -3.2393589 -3.2393519 -3.2139384 -3.2139264 -1.9854968 -1.9854384 -1.9848513 -1.9846198 -1.9823216 -1.9821321 -1.9805261 -1.9804609 -1.9787190 -1.9786891 -1.9786516 -1.9784643 -1.9769778 -1.9768551 -1.9759880 -1.9758189 -1.9746281 -1.9743439 -1.9729564 -1.9727830 -0.2934836 -0.1495986 -0.0614028 -0.0383195 0.2450942 0.3154703 0.3258474 0.3584709 0.3620225 0.3960958 0.4397041 0.4642164 0.4812367 0.5196794 0.5527203 0.5651649 0.5750265 0.6025819 0.6463805 0.6713744 0.7455915 0.7536364 0.7737318 0.8843476 0.9418269 0.9990601 1.0316657 1.1643091 1.2490761 1.2629159 1.3378094 1.3524587 1.4415685 1.4884346 1.5445362 1.6521122 1.6787923 1.6876166 1.7022021 1.7297248 1.8003035 1.8258400 1.8732819 1.8856864 1.9115846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34361 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250018 -5.7249974 -3.2479450 -3.2479443 -3.2393582 -3.2393512 -3.2139379 -3.2139258 -1.9854933 -1.9854354 -1.9848524 -1.9846218 -1.9823227 -1.9821337 -1.9805208 -1.9804558 -1.9787203 -1.9786907 -1.9786533 -1.9784662 -1.9769772 -1.9768552 -1.9759856 -1.9758172 -1.9746273 -1.9743441 -1.9729557 -1.9727829 -0.2930697 -0.1494294 -0.0611013 -0.0380692 0.2445787 0.3158784 0.3257547 0.3587746 0.3614251 0.3958169 0.4395461 0.4642297 0.4813034 0.5194332 0.5526647 0.5651311 0.5750427 0.6026185 0.6464271 0.6713287 0.7455900 0.7535630 0.7737732 0.8838006 0.9415173 0.9987323 1.0312850 1.1635498 1.2490822 1.2633290 1.3378596 1.3525430 1.4417843 1.4877780 1.5442597 1.6520163 1.6784767 1.6879666 1.7021226 1.7291548 1.8002859 1.8261102 1.8735661 1.8857852 1.9115099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34416 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250013 -5.7249969 -3.2479510 -3.2479504 -3.2393576 -3.2393506 -3.2139373 -3.2139253 -1.9854897 -1.9854324 -1.9848535 -1.9846238 -1.9823239 -1.9821352 -1.9805156 -1.9804506 -1.9787215 -1.9786923 -1.9786549 -1.9784682 -1.9769767 -1.9768553 -1.9759833 -1.9758155 -1.9746266 -1.9743443 -1.9729550 -1.9727829 -0.2926554 -0.1492613 -0.0607997 -0.0378191 0.2440646 0.3162871 0.3256617 0.3590788 0.3608267 0.3955347 0.4393918 0.4642428 0.4813691 0.5191858 0.5526103 0.5650972 0.5750595 0.6026550 0.6464740 0.6712839 0.7455886 0.7534921 0.7738165 0.8832535 0.9412066 0.9984027 1.0309059 1.1627914 1.2490905 1.2637421 1.3379126 1.3526305 1.4420010 1.4871214 1.5439808 1.6519138 1.6781572 1.6883171 1.7020500 1.7285813 1.8002719 1.8263798 1.8738551 1.8858892 1.9114289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34471 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250008 -5.7249964 -3.2479571 -3.2479565 -3.2393569 -3.2393499 -3.2139367 -3.2139248 -1.9854862 -1.9854294 -1.9848546 -1.9846257 -1.9823251 -1.9821368 -1.9805104 -1.9804455 -1.9787228 -1.9786939 -1.9786565 -1.9784701 -1.9769762 -1.9768554 -1.9759809 -1.9758138 -1.9746258 -1.9743445 -1.9729543 -1.9727829 -0.2922407 -0.1490941 -0.0604983 -0.0375692 0.2435519 0.3166963 0.3255683 0.3593836 0.3602274 0.3952492 0.4392411 0.4642557 0.4814338 0.5189372 0.5525569 0.5650632 0.5750770 0.6026913 0.6465213 0.6712398 0.7455874 0.7534239 0.7738618 0.8827064 0.9408947 0.9980712 1.0305285 1.1620341 1.2491012 1.2641552 1.3379683 1.3527211 1.4422185 1.4864650 1.5436995 1.6518048 1.6778340 1.6886680 1.7019844 1.7280043 1.8002616 1.8266489 1.8741488 1.8859984 1.9113415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34526 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7250003 -5.7249960 -3.2479632 -3.2479625 -3.2393562 -3.2393493 -3.2139362 -3.2139242 -1.9854827 -1.9854264 -1.9848558 -1.9846277 -1.9823263 -1.9821384 -1.9805052 -1.9804403 -1.9787240 -1.9786954 -1.9786581 -1.9784720 -1.9769757 -1.9768555 -1.9759785 -1.9758121 -1.9746250 -1.9743447 -1.9729536 -1.9727829 -0.2918255 -0.1489281 -0.0601968 -0.0373196 0.2430405 0.3171062 0.3254745 0.3596271 0.3596889 0.3949603 0.4390941 0.4642683 0.4814975 0.5186875 0.5525047 0.5650291 0.5750951 0.6027274 0.6465689 0.6711966 0.7455864 0.7533582 0.7739090 0.8821592 0.9405818 0.9977379 1.0301528 1.1612779 1.2491143 1.2645682 1.3380268 1.3528148 1.4424369 1.4858088 1.5434158 1.6516892 1.6775069 1.6890195 1.7019257 1.7274240 1.8002548 1.8269174 1.8744472 1.8861128 1.9112481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34581 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249999 -5.7249955 -3.2479692 -3.2479686 -3.2393555 -3.2393486 -3.2139356 -3.2139237 -1.9854793 -1.9854234 -1.9848569 -1.9846296 -1.9823275 -1.9821399 -1.9805000 -1.9804352 -1.9787252 -1.9786970 -1.9786598 -1.9784740 -1.9769751 -1.9768556 -1.9759762 -1.9758104 -1.9746243 -1.9743448 -1.9729529 -1.9727829 -0.2914100 -0.1487631 -0.0598954 -0.0370701 0.2425305 0.3175166 0.3253804 0.3590259 0.3599947 0.3946682 0.4389506 0.4642807 0.4815601 0.5184367 0.5524535 0.5649949 0.5751139 0.6027634 0.6466168 0.6711543 0.7455855 0.7532950 0.7739581 0.8816120 0.9402679 0.9974029 1.0297788 1.1605226 1.2491297 1.2649811 1.3380879 1.3529116 1.4426561 1.4851526 1.5431297 1.6515670 1.6771761 1.6893714 1.7018740 1.7268403 1.8002517 1.8271853 1.8747501 1.8862323 1.9111485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34637 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249994 -5.7249950 -3.2479752 -3.2479746 -3.2393549 -3.2393480 -3.2139350 -3.2139232 -1.9854758 -1.9854205 -1.9848579 -1.9846316 -1.9823287 -1.9821415 -1.9804948 -1.9804301 -1.9787264 -1.9786986 -1.9786614 -1.9784759 -1.9769746 -1.9768557 -1.9759738 -1.9758087 -1.9746235 -1.9743450 -1.9729523 -1.9727829 -0.2909941 -0.1485992 -0.0595940 -0.0368209 0.2420221 0.3179276 0.3252859 0.3584238 0.3603011 0.3943729 0.4388106 0.4642929 0.4816217 0.5181848 0.5524034 0.5649605 0.5751333 0.6027991 0.6466650 0.6711127 0.7455847 0.7532344 0.7740091 0.8810647 0.9399529 0.9970661 1.0294065 1.1597685 1.2491474 1.2653940 1.3381518 1.3530114 1.4428762 1.4844966 1.5428413 1.6514382 1.6768416 1.6897238 1.7018292 1.7262534 1.8002523 1.8274526 1.8750575 1.8863569 1.9110431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34692 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249989 -5.7249946 -3.2479812 -3.2479806 -3.2393542 -3.2393474 -3.2139345 -3.2139226 -1.9854723 -1.9854176 -1.9848590 -1.9846335 -1.9823298 -1.9821430 -1.9804896 -1.9804250 -1.9787277 -1.9787002 -1.9786630 -1.9784778 -1.9769741 -1.9768558 -1.9759715 -1.9758070 -1.9746227 -1.9743452 -1.9729516 -1.9727829 -0.2905778 -0.1484364 -0.0592926 -0.0365719 0.2415151 0.3183391 0.3251911 0.3578209 0.3606079 0.3940744 0.4386741 0.4643048 0.4816822 0.5179318 0.5523542 0.5649261 0.5751534 0.6028347 0.6467136 0.6710719 0.7455841 0.7531764 0.7740621 0.8805174 0.9396368 0.9967275 1.0290359 1.1590153 1.2491674 1.2658068 1.3382183 1.3531143 1.4430972 1.4838407 1.5425504 1.6513029 1.6765034 1.6900767 1.7017914 1.7256633 1.8002564 1.8277193 1.8753693 1.8864865 1.9109318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7318.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34747 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249984 -5.7249941 -3.2479872 -3.2479866 -3.2393535 -3.2393467 -3.2139339 -3.2139221 -1.9854689 -1.9854146 -1.9848601 -1.9846354 -1.9823310 -1.9821446 -1.9804844 -1.9804199 -1.9787289 -1.9787017 -1.9786646 -1.9784797 -1.9769735 -1.9768559 -1.9759691 -1.9758053 -1.9746220 -1.9743454 -1.9729509 -1.9727828 -0.2901611 -0.1482746 -0.0589913 -0.0363231 0.2410096 0.3187511 0.3250959 0.3572172 0.3609153 0.3937728 0.4385411 0.4643164 0.4817416 0.5176779 0.5523062 0.5648916 0.5751742 0.6028702 0.6467625 0.6710319 0.7455836 0.7531208 0.7741169 0.8799701 0.9393197 0.9963872 1.0286670 1.1582632 1.2491898 1.2662196 1.3382876 1.3532203 1.4433190 1.4831849 1.5422572 1.6511611 1.6761615 1.6904301 1.7017606 1.7250701 1.8002642 1.8279854 1.8756855 1.8866212 1.9108148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34802 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249979 -5.7249936 -3.2479932 -3.2479926 -3.2393529 -3.2393461 -3.2139333 -3.2139216 -1.9854654 -1.9854117 -1.9848611 -1.9846373 -1.9823322 -1.9821461 -1.9804793 -1.9804149 -1.9787301 -1.9787033 -1.9786662 -1.9784816 -1.9769730 -1.9768560 -1.9759668 -1.9758037 -1.9746212 -1.9743456 -1.9729502 -1.9727828 -0.2897441 -0.1481140 -0.0586900 -0.0360746 0.2405057 0.3191637 0.3250003 0.3566126 0.3612231 0.3934682 0.4384115 0.4643278 0.4817998 0.5174228 0.5522591 0.5648570 0.5751957 0.6029054 0.6468117 0.6709927 0.7455833 0.7530678 0.7741737 0.8794228 0.9390016 0.9960452 1.0282998 1.1575122 1.2492144 1.2666323 1.3383595 1.3533293 1.4435417 1.4825293 1.5419617 1.6510127 1.6758161 1.6907839 1.7017367 1.7244739 1.8002756 1.8282508 1.8760060 1.8867609 1.9106923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34857 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249975 -5.7249932 -3.2479991 -3.2479986 -3.2393522 -3.2393455 -3.2139328 -3.2139211 -1.9854620 -1.9854089 -1.9848622 -1.9846393 -1.9823333 -1.9821477 -1.9804741 -1.9804098 -1.9787313 -1.9787048 -1.9786678 -1.9784835 -1.9769725 -1.9768561 -1.9759644 -1.9758020 -1.9746204 -1.9743458 -1.9729495 -1.9727828 -0.2893266 -0.1479545 -0.0583888 -0.0358263 0.2400033 0.3195768 0.3249045 0.3560073 0.3615313 0.3931605 0.4382854 0.4643389 0.4818569 0.5171668 0.5522130 0.5648222 0.5752179 0.6029405 0.6468613 0.6709542 0.7455832 0.7530173 0.7742323 0.8788755 0.9386825 0.9957014 1.0279343 1.1567622 1.2492413 1.2670449 1.3384340 1.3534413 1.4437652 1.4818739 1.5416638 1.6508577 1.6754671 1.6911382 1.7017197 1.7238748 1.8002906 1.8285155 1.8763307 1.8869056 1.9105642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3548.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34912 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249970 -5.7249927 -3.2480051 -3.2480045 -3.2393515 -3.2393448 -3.2139322 -3.2139205 -1.9854586 -1.9854060 -1.9848632 -1.9846412 -1.9823345 -1.9821492 -1.9804690 -1.9804048 -1.9787325 -1.9787064 -1.9786694 -1.9784854 -1.9769720 -1.9768562 -1.9759621 -1.9758003 -1.9746197 -1.9743460 -1.9729488 -1.9727828 -0.2889088 -0.1477962 -0.0580877 -0.0355783 0.2395026 0.3199904 0.3248082 0.3554012 0.3618401 0.3928498 0.4381625 0.4643497 0.4819129 0.5169099 0.5521679 0.5647874 0.5752407 0.6029754 0.6469112 0.6709166 0.7455832 0.7529693 0.7742928 0.8783282 0.9383624 0.9953559 1.0275706 1.1560134 1.2492706 1.2674575 1.3385112 1.3535563 1.4439896 1.4812186 1.5413636 1.6506963 1.6751145 1.6914930 1.7017097 1.7232727 1.8003092 1.8287796 1.8766595 1.8870553 1.9104308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4879.249 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.34967 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249965 -5.7249923 -3.2480110 -3.2480105 -3.2393509 -3.2393442 -3.2139317 -3.2139200 -1.9854552 -1.9854031 -1.9848643 -1.9846430 -1.9823356 -1.9821507 -1.9804639 -1.9803998 -1.9787337 -1.9787079 -1.9786710 -1.9784873 -1.9769714 -1.9768563 -1.9759597 -1.9757986 -1.9746189 -1.9743462 -1.9729481 -1.9727828 -0.2884905 -0.1476390 -0.0577866 -0.0353305 0.2390035 0.3204044 0.3247117 0.3547944 0.3621492 0.3925363 0.4380430 0.4643602 0.4819676 0.5166520 0.5521238 0.5647525 0.5752643 0.6030101 0.6469614 0.6708796 0.7455834 0.7529238 0.7743552 0.8777810 0.9380412 0.9950087 1.0272085 1.1552655 1.2493021 1.2678700 1.3385909 1.3536744 1.4442148 1.4805635 1.5410610 1.6505285 1.6747585 1.6918483 1.7017066 1.7226679 1.8003314 1.8290429 1.8769925 1.8872099 1.9102920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35022 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249961 -5.7249918 -3.2480169 -3.2480164 -3.2393502 -3.2393436 -3.2139311 -3.2139195 -1.9854518 -1.9854003 -1.9848653 -1.9846449 -1.9823368 -1.9821523 -1.9804588 -1.9803947 -1.9787349 -1.9787095 -1.9786725 -1.9784892 -1.9769709 -1.9768564 -1.9759574 -1.9757970 -1.9746181 -1.9743464 -1.9729474 -1.9727828 -0.2880719 -0.1474829 -0.0574856 -0.0350829 0.2385061 0.3208190 0.3246148 0.3541869 0.3624588 0.3922198 0.4379268 0.4643704 0.4820211 0.5163931 0.5520806 0.5647174 0.5752885 0.6030446 0.6470119 0.6708434 0.7455837 0.7528807 0.7744195 0.8772338 0.9377191 0.9946598 1.0268482 1.1545188 1.2493359 1.2682825 1.3386733 1.3537954 1.4444408 1.4799085 1.5407562 1.6503542 1.6743990 1.6922040 1.7017102 1.7220604 1.8003572 1.8293056 1.8773294 1.8873694 1.9101481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35077 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249956 -5.7249914 -3.2480228 -3.2480223 -3.2393495 -3.2393429 -3.2139306 -3.2139190 -1.9854485 -1.9853975 -1.9848663 -1.9846468 -1.9823379 -1.9821538 -1.9804537 -1.9803897 -1.9787361 -1.9787110 -1.9786741 -1.9784910 -1.9769704 -1.9768565 -1.9759551 -1.9757953 -1.9746174 -1.9743466 -1.9729467 -1.9727828 -0.2876530 -0.1473280 -0.0571846 -0.0348356 0.2380104 0.3212340 0.3245175 0.3535787 0.3627688 0.3919005 0.4378138 0.4643803 0.4820734 0.5161334 0.5520383 0.5646823 0.5753135 0.6030789 0.6470627 0.6708080 0.7455842 0.7528402 0.7744856 0.8766867 0.9373960 0.9943092 1.0264896 1.1537731 1.2493719 1.2686949 1.3387583 1.3539194 1.4446677 1.4792538 1.5404490 1.6501736 1.6740361 1.6925602 1.7017208 1.7214502 1.8003866 1.8295675 1.8776704 1.8875338 1.9099991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35132 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249951 -5.7249909 -3.2480287 -3.2480282 -3.2393489 -3.2393423 -3.2139300 -3.2139185 -1.9854451 -1.9853946 -1.9848673 -1.9846487 -1.9823391 -1.9821553 -1.9804487 -1.9803847 -1.9787373 -1.9787125 -1.9786757 -1.9784929 -1.9769698 -1.9768566 -1.9759527 -1.9757936 -1.9746166 -1.9743468 -1.9729460 -1.9727827 -0.2872336 -0.1471743 -0.0568837 -0.0345886 0.2375164 0.3216494 0.3244200 0.3529699 0.3630793 0.3915785 0.4377040 0.4643899 0.4821245 0.5158728 0.5519970 0.5646471 0.5753391 0.6031130 0.6471138 0.6707733 0.7455849 0.7528021 0.7745536 0.8761397 0.9370719 0.9939570 1.0261328 1.1530286 1.2494102 1.2691073 1.3388459 1.3540464 1.4448955 1.4785992 1.5401396 1.6499866 1.6736699 1.6929169 1.7017380 1.7208373 1.8004196 1.8298286 1.8780152 1.8877030 1.9098452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 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 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35187 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249946 -5.7249905 -3.2480346 -3.2480341 -3.2393482 -3.2393417 -3.2139295 -3.2139179 -1.9854418 -1.9853919 -1.9848682 -1.9846505 -1.9823402 -1.9821568 -1.9804436 -1.9803798 -1.9787384 -1.9787140 -1.9786773 -1.9784948 -1.9769693 -1.9768567 -1.9759504 -1.9757920 -1.9746158 -1.9743470 -1.9729453 -1.9727827 -0.2868139 -0.1470217 -0.0565829 -0.0343419 0.2370242 0.3220654 0.3243221 0.3523604 0.3633901 0.3912537 0.4375973 0.4643992 0.4821742 0.5156114 0.5519565 0.5646117 0.5753655 0.6031470 0.6471653 0.6707393 0.7455857 0.7527665 0.7746234 0.8755928 0.9367469 0.9936031 1.0257777 1.1522851 1.2494508 1.2695195 1.3389360 1.3541764 1.4451241 1.4779449 1.5398279 1.6497934 1.6733002 1.6932741 1.7017620 1.7202220 1.8004562 1.8300890 1.8783639 1.8878771 1.9096863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4879.249 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3252.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35242 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249942 -5.7249900 -3.2480404 -3.2480400 -3.2393476 -3.2393411 -3.2139289 -3.2139174 -1.9854384 -1.9853891 -1.9848692 -1.9846524 -1.9823413 -1.9821584 -1.9804386 -1.9803748 -1.9787396 -1.9787155 -1.9786788 -1.9784966 -1.9769688 -1.9768568 -1.9759481 -1.9757903 -1.9746151 -1.9743472 -1.9729446 -1.9727827 -0.2863938 -0.1468704 -0.0562822 -0.0340954 0.2365337 0.3224817 0.3242239 0.3517503 0.3637013 0.3909263 0.4374938 0.4644081 0.4822227 0.5153491 0.5519170 0.5645763 0.5753926 0.6031807 0.6472171 0.6707060 0.7455867 0.7527333 0.7746950 0.8750460 0.9364209 0.9932476 1.0254244 1.1515427 1.2494936 1.2699318 1.3390286 1.3543093 1.4453535 1.4772907 1.5395139 1.6495940 1.6729273 1.6936317 1.7017927 1.7196041 1.8004964 1.8303486 1.8787164 1.8880559 1.9095227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 664 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.6 MB dimensions 664 128 allocate hpanel 0.6 MB dimensions 664 128 allocate spanelus 0.6 MB dimensions 664 128 allocate slen 0.6 MB dimensions 664 128 allocate x2 0.6 MB dimensions 664 128 allocate legendre 8.4 MB dimensions 664 13 128 allocate al,bl (row) 0.2 MB dimensions 664 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.6 MB dimensions 15 664 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.6 MB dimensions 15 664 4 allocate phsc 0.0 MB dimensions 664 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9758.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5855.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3002.615 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35297 MATRIX SIZE 664 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249937 -5.7249896 -3.2480463 -3.2480458 -3.2393469 -3.2393404 -3.2139284 -3.2139169 -1.9854351 -1.9853863 -1.9848702 -1.9846542 -1.9823425 -1.9821599 -1.9804335 -1.9803699 -1.9787408 -1.9787171 -1.9786804 -1.9784985 -1.9769683 -1.9768569 -1.9759458 -1.9757887 -1.9746143 -1.9743474 -1.9729439 -1.9727827 -0.2859734 -0.1467202 -0.0559816 -0.0338492 0.2360451 0.3228985 0.3241253 0.3511396 0.3640129 0.3905963 0.4373933 0.4644167 0.4822699 0.5150861 0.5518783 0.5645407 0.5754204 0.6032142 0.6472692 0.6706734 0.7455879 0.7527026 0.7747685 0.8744994 0.9360940 0.9928905 1.0250728 1.1508014 1.2495387 1.2703440 1.3391238 1.3544451 1.4455838 1.4766368 1.5391977 1.6493884 1.6725512 1.6939898 1.7018300 1.7189839 1.8005401 1.8306074 1.8790727 1.8882395 1.9093543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35352 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249934 -5.7249891 -3.2480543 -3.2480517 -3.2393464 -3.2393398 -3.2139280 -3.2139168 -1.9854329 -1.9853938 -1.9848779 -1.9846803 -1.9823437 -1.9821677 -1.9804307 -1.9804302 -1.9787520 -1.9787229 -1.9786824 -1.9785896 -1.9769681 -1.9768671 -1.9759436 -1.9757896 -1.9746172 -1.9743477 -1.9729475 -1.9727827 -0.2855527 -0.1465713 -0.0556816 -0.0336035 0.2355583 0.3233155 0.3240263 0.3505277 0.3643234 0.3902539 0.4372958 0.4644207 0.4823141 0.5148221 0.5518400 0.5645023 0.5754473 0.6032464 0.6473216 0.6706310 0.7455886 0.7526708 0.7748341 0.8739482 0.9357662 0.9925317 1.0247228 1.1500612 1.2495859 1.2707552 1.3392215 1.3545836 1.4458124 1.4759774 1.5388776 1.6491719 1.6721716 1.6943441 1.7018719 1.7183512 1.8005752 1.8308633 1.8794287 1.8884252 1.9091711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 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 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35407 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249929 -5.7249887 -3.2480601 -3.2480575 -3.2393457 -3.2393392 -3.2139274 -3.2139163 -1.9854296 -1.9853911 -1.9848790 -1.9846822 -1.9823448 -1.9821692 -1.9804258 -1.9804252 -1.9787532 -1.9787244 -1.9786839 -1.9785917 -1.9769676 -1.9768672 -1.9759413 -1.9757880 -1.9746164 -1.9743479 -1.9729468 -1.9727827 -0.2851316 -0.1464236 -0.0553812 -0.0333579 0.2350733 0.3237331 0.3239272 0.3499159 0.3646357 0.3899188 0.4372014 0.4644286 0.4823587 0.5145575 0.5518030 0.5644665 0.5754766 0.6032796 0.6473743 0.6705998 0.7455901 0.7526449 0.7749111 0.8734018 0.9354374 0.9921714 1.0243748 1.1493221 1.2496354 1.2711673 1.3393217 1.3547253 1.4460443 1.4753239 1.5385569 1.6489542 1.6717890 1.6947031 1.7019222 1.7177263 1.8006261 1.8311204 1.8797923 1.8886182 1.9089936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3057.206 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35463 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249924 -5.7249882 -3.2480659 -3.2480633 -3.2393451 -3.2393386 -3.2139269 -3.2139157 -1.9854263 -1.9853883 -1.9848799 -1.9846841 -1.9823459 -1.9821707 -1.9804210 -1.9804202 -1.9787544 -1.9787259 -1.9786854 -1.9785937 -1.9769671 -1.9768673 -1.9759389 -1.9757863 -1.9746156 -1.9743481 -1.9729461 -1.9727827 -0.2847100 -0.1462772 -0.0550808 -0.0331126 0.2345902 0.3238277 0.3241512 0.3493035 0.3649484 0.3895813 0.4371098 0.4644362 0.4824019 0.5142922 0.5517669 0.5644306 0.5755066 0.6033125 0.6474274 0.6705692 0.7455918 0.7526215 0.7749900 0.8728556 0.9351078 0.9918094 1.0240284 1.1485842 1.2496871 1.2715793 1.3394243 1.3548698 1.4462771 1.4746706 1.5382340 1.6487305 1.6714033 1.6950626 1.7019791 1.7170992 1.8006806 1.8313767 1.8801594 1.8888158 1.9088117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4967.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35518 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249920 -5.7249878 -3.2480717 -3.2480691 -3.2393444 -3.2393380 -3.2139263 -3.2139152 -1.9854230 -1.9853856 -1.9848809 -1.9846860 -1.9823471 -1.9821722 -1.9804162 -1.9804152 -1.9787555 -1.9787274 -1.9786870 -1.9785957 -1.9769666 -1.9768675 -1.9759366 -1.9757847 -1.9746149 -1.9743483 -1.9729455 -1.9727827 -0.2842881 -0.1461319 -0.0547806 -0.0328676 0.2341091 0.3237280 0.3245696 0.3486907 0.3652614 0.3892413 0.4370212 0.4644434 0.4824437 0.5140261 0.5517316 0.5643946 0.5755373 0.6033451 0.6474807 0.6705392 0.7455937 0.7526004 0.7750706 0.8723095 0.9347772 0.9914459 1.0236839 1.1478474 1.2497411 1.2719912 1.3395295 1.3550172 1.4465107 1.4740176 1.5379089 1.6485010 1.6710145 1.6954225 1.7020422 1.7164699 1.8007386 1.8316321 1.8805300 1.8890181 1.9086255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3057.206 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35573 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249915 -5.7249873 -3.2480775 -3.2480749 -3.2393438 -3.2393374 -3.2139258 -3.2139147 -1.9854198 -1.9853828 -1.9848819 -1.9846879 -1.9823482 -1.9821737 -1.9804114 -1.9804103 -1.9787567 -1.9787289 -1.9786885 -1.9785977 -1.9769660 -1.9768676 -1.9759343 -1.9757831 -1.9746141 -1.9743485 -1.9729448 -1.9727827 -0.2838659 -0.1459880 -0.0544805 -0.0326229 0.2336298 0.3236279 0.3249884 0.3480773 0.3655747 0.3888991 0.4369354 0.4644502 0.4824841 0.5137594 0.5516971 0.5643586 0.5755688 0.6033776 0.6475344 0.6705100 0.7455957 0.7525818 0.7751530 0.8717636 0.9344458 0.9910808 1.0233412 1.1471117 1.2497972 1.2724031 1.3396371 1.3551675 1.4467452 1.4733648 1.5375816 1.6482657 1.6706227 1.6957829 1.7021117 1.7158385 1.8008001 1.8318866 1.8809041 1.8892250 1.9084349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4967.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35628 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249911 -5.7249869 -3.2480832 -3.2480806 -3.2393431 -3.2393367 -3.2139252 -3.2139142 -1.9854165 -1.9853801 -1.9848829 -1.9846897 -1.9823493 -1.9821752 -1.9804066 -1.9804054 -1.9787579 -1.9787304 -1.9786901 -1.9785998 -1.9769655 -1.9768677 -1.9759320 -1.9757815 -1.9746134 -1.9743487 -1.9729441 -1.9727827 -0.2834433 -0.1458453 -0.0541805 -0.0323785 0.2331526 0.3235276 0.3254076 0.3474635 0.3658884 0.3885545 0.4368525 0.4644566 0.4825231 0.5134920 0.5516634 0.5643224 0.5756010 0.6034099 0.6475883 0.6704814 0.7455980 0.7525655 0.7752372 0.8712180 0.9341135 0.9907141 1.0230002 1.1463772 1.2498556 1.2728150 1.3397471 1.3553207 1.4469805 1.4727122 1.5372521 1.6480247 1.6702278 1.6961438 1.7021873 1.7152051 1.8008652 1.8321402 1.8812816 1.8894364 1.9082403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2838.835 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35683 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249906 -5.7249864 -3.2480890 -3.2480864 -3.2393425 -3.2393361 -3.2139247 -3.2139137 -1.9854133 -1.9853774 -1.9848838 -1.9846916 -1.9823504 -1.9821767 -1.9804018 -1.9804004 -1.9787590 -1.9787319 -1.9786916 -1.9786018 -1.9769649 -1.9768679 -1.9759298 -1.9757798 -1.9746126 -1.9743489 -1.9729434 -1.9727826 -0.2830203 -0.1457039 -0.0538807 -0.0321344 0.2326773 0.3234270 0.3258271 0.3468493 0.3662023 0.3882077 0.4367723 0.4644626 0.4825607 0.5132239 0.5516305 0.5642862 0.5756340 0.6034419 0.6476426 0.6704534 0.7456004 0.7525516 0.7753232 0.8706725 0.9337803 0.9903459 1.0226610 1.1456437 1.2499161 1.2732267 1.3398595 1.3554767 1.4472166 1.4720599 1.5369205 1.6477781 1.6698299 1.6965051 1.7022691 1.7145697 1.8009337 1.8323929 1.8816624 1.8896524 1.9080415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35738 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249901 -5.7249860 -3.2480947 -3.2480921 -3.2393419 -3.2393355 -3.2139242 -3.2139132 -1.9854101 -1.9853748 -1.9848848 -1.9846934 -1.9823515 -1.9821782 -1.9803971 -1.9803955 -1.9787602 -1.9787333 -1.9786931 -1.9786038 -1.9769644 -1.9768680 -1.9759275 -1.9757782 -1.9746118 -1.9743491 -1.9729427 -1.9727826 -0.2825970 -0.1455638 -0.0535809 -0.0318906 0.2322040 0.3233260 0.3262471 0.3462346 0.3665166 0.3878588 0.4366948 0.4644683 0.4825969 0.5129553 0.5515983 0.5642498 0.5756677 0.6034738 0.6476972 0.6704261 0.7456031 0.7525401 0.7754109 0.8701273 0.9334462 0.9899762 1.0223236 1.1449115 1.2499788 1.2736385 1.3399744 1.3556355 1.4474536 1.4714079 1.5365867 1.6475259 1.6694291 1.6968669 1.7023569 1.7139323 1.8010058 1.8326446 1.8820465 1.8898729 1.9078387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3057.206 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35793 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249897 -5.7249856 -3.2481004 -3.2480978 -3.2393412 -3.2393349 -3.2139236 -3.2139127 -1.9854068 -1.9853721 -1.9848857 -1.9846953 -1.9823526 -1.9821796 -1.9803923 -1.9803906 -1.9787613 -1.9787348 -1.9786946 -1.9786058 -1.9769639 -1.9768681 -1.9759252 -1.9757766 -1.9746111 -1.9743493 -1.9729421 -1.9727826 -0.2821734 -0.1454250 -0.0532813 -0.0316472 0.2317327 0.3232249 0.3266673 0.3456195 0.3668312 0.3875077 0.4366200 0.4644735 0.4826316 0.5126860 0.5515669 0.5642133 0.5757022 0.6035053 0.6477521 0.6703993 0.7456059 0.7525310 0.7755003 0.8695823 0.9331113 0.9896050 1.0219880 1.1441804 1.2500437 1.2740501 1.3400916 1.3557971 1.4476914 1.4707561 1.5362508 1.6472683 1.6690255 1.6972292 1.7024507 1.7132931 1.8010814 1.8328954 1.8824339 1.8900978 1.9076319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4967.961 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 4967.961 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35848 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249892 -5.7249851 -3.2481061 -3.2481035 -3.2393406 -3.2393343 -3.2139231 -3.2139122 -1.9854037 -1.9853695 -1.9848866 -1.9846971 -1.9823536 -1.9821811 -1.9803876 -1.9803857 -1.9787625 -1.9787363 -1.9786961 -1.9786078 -1.9769633 -1.9768683 -1.9759229 -1.9757750 -1.9746103 -1.9743495 -1.9729414 -1.9727826 -0.2817494 -0.1452875 -0.0529818 -0.0314041 0.2312635 0.3231234 0.3270880 0.3450040 0.3671461 0.3871546 0.4365479 0.4644784 0.4826648 0.5124161 0.5515363 0.5641768 0.5757375 0.6035367 0.6478073 0.6703732 0.7456089 0.7525242 0.7755915 0.8690376 0.9327756 0.9892322 1.0216542 1.1434504 1.2501107 1.2744618 1.3402112 1.3559615 1.4479300 1.4701046 1.5359127 1.6470053 1.6686189 1.6975919 1.7025504 1.7126521 1.8011605 1.8331451 1.8828245 1.8903272 1.9074213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 668 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 668 128 allocate hpanel 0.7 MB dimensions 668 128 allocate spanelus 0.7 MB dimensions 668 128 allocate slen 0.7 MB dimensions 668 128 allocate x2 0.7 MB dimensions 668 128 allocate legendre 8.5 MB dimensions 668 13 128 allocate al,bl (row) 0.2 MB dimensions 668 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 668 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 668 4 allocate phsc 0.0 MB dimensions 668 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 9935.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 5961.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3311.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 814.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35903 MATRIX SIZE 668 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249888 -5.7249847 -3.2481117 -3.2481092 -3.2393399 -3.2393337 -3.2139226 -3.2139117 -1.9854005 -1.9853668 -1.9848875 -1.9846989 -1.9823547 -1.9821826 -1.9803828 -1.9803809 -1.9787636 -1.9787377 -1.9786977 -1.9786098 -1.9769628 -1.9768684 -1.9759206 -1.9757734 -1.9746095 -1.9743497 -1.9729407 -1.9727826 -0.2813251 -0.1451513 -0.0526825 -0.0311613 0.2307963 0.3230216 0.3275090 0.3443882 0.3674612 0.3867994 0.4364783 0.4644828 0.4826965 0.5121457 0.5515064 0.5641401 0.5757735 0.6035679 0.6478628 0.6703478 0.7456121 0.7525198 0.7756844 0.8684931 0.9324391 0.9888580 1.0213223 1.1427216 1.2501800 1.2748733 1.3403331 1.3561288 1.4481695 1.4694534 1.5355726 1.6467371 1.6682096 1.6979550 1.7026559 1.7120093 1.8012430 1.8333938 1.8832183 1.8905610 1.9072069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 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 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.35958 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249884 -5.7249844 -3.2481174 -3.2481156 -3.2393403 -3.2393332 -3.2139222 -3.2139114 -1.9853973 -1.9853729 -1.9848997 -1.9847056 -1.9823832 -1.9821844 -1.9803782 -1.9803781 -1.9787651 -1.9787496 -1.9787009 -1.9786118 -1.9769623 -1.9768830 -1.9759360 -1.9757719 -1.9746278 -1.9743560 -1.9729458 -1.9727827 -0.2809005 -0.1450165 -0.0523833 -0.0309204 0.2303311 0.3229196 0.3279302 0.3437710 0.3677767 0.3864423 0.4364073 0.4644864 0.4827258 0.5118747 0.5514762 0.5640976 0.5758095 0.6035955 0.6479159 0.6703206 0.7456154 0.7525169 0.7757776 0.8679489 0.9320978 0.9884822 1.0209918 1.1419939 1.2502496 1.2752844 1.3404574 1.3562956 1.4484094 1.4688025 1.5352303 1.6464636 1.6677974 1.6983175 1.7027610 1.7113642 1.8013232 1.8336340 1.8836143 1.8907991 1.9069879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36013 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249879 -5.7249840 -3.2481231 -3.2481213 -3.2393397 -3.2393326 -3.2139217 -3.2139109 -1.9853942 -1.9853704 -1.9849005 -1.9847074 -1.9823843 -1.9821858 -1.9803734 -1.9803733 -1.9787662 -1.9787511 -1.9787024 -1.9786138 -1.9769618 -1.9768832 -1.9759337 -1.9757703 -1.9746271 -1.9743562 -1.9729451 -1.9727827 -0.2804755 -0.1448830 -0.0520843 -0.0306784 0.2298681 0.3228173 0.3283519 0.3431545 0.3680923 0.3860832 0.4363428 0.4644900 0.4827546 0.5116032 0.5514477 0.5640607 0.5758471 0.6036261 0.6479720 0.6702963 0.7456190 0.7525172 0.7758739 0.8674050 0.9317597 0.9881050 1.0206635 1.1412674 1.2503231 1.2756959 1.3405840 1.3564684 1.4486506 1.4681518 1.5348860 1.6461851 1.6673826 1.6986816 1.7028778 1.7107181 1.8014127 1.8338806 1.8840142 1.8910416 1.9067661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36068 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249875 -5.7249835 -3.2481287 -3.2481269 -3.2393391 -3.2393320 -3.2139211 -3.2139105 -1.9853911 -1.9853679 -1.9849013 -1.9847092 -1.9823854 -1.9821873 -1.9803688 -1.9803685 -1.9787673 -1.9787525 -1.9787039 -1.9786157 -1.9769612 -1.9768833 -1.9759315 -1.9757687 -1.9746264 -1.9743564 -1.9729444 -1.9727826 -0.2800502 -0.1447508 -0.0517854 -0.0304366 0.2294073 0.3227148 0.3287739 0.3425377 0.3684083 0.3857223 0.4362808 0.4644931 0.4827818 0.5113312 0.5514199 0.5640238 0.5758854 0.6036566 0.6480284 0.6702726 0.7456228 0.7525197 0.7759719 0.8668614 0.9314207 0.9877264 1.0203370 1.1405421 1.2503988 1.2761073 1.3407129 1.3566439 1.4488925 1.4675015 1.5345396 1.6459015 1.6669650 1.6990461 1.7030001 1.7100703 1.8015056 1.8341262 1.8844172 1.8912884 1.9065408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36123 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249870 -5.7249831 -3.2481343 -3.2481325 -3.2393384 -3.2393314 -3.2139206 -3.2139100 -1.9853879 -1.9853654 -1.9849021 -1.9847110 -1.9823864 -1.9821887 -1.9803641 -1.9803637 -1.9787684 -1.9787540 -1.9787053 -1.9786177 -1.9769607 -1.9768835 -1.9759292 -1.9757671 -1.9746256 -1.9743566 -1.9729438 -1.9727826 -0.2796245 -0.1446201 -0.0514867 -0.0301953 0.2289486 0.3226120 0.3291962 0.3419206 0.3687245 0.3853597 0.4362212 0.4644958 0.4828075 0.5110587 0.5513929 0.5639868 0.5759245 0.6036868 0.6480851 0.6702494 0.7456268 0.7525246 0.7760716 0.8663181 0.9310810 0.9873464 1.0200123 1.1398180 1.2504766 1.2765187 1.3408441 1.3568221 1.4491353 1.4668514 1.5341912 1.6456131 1.6665448 1.6994110 1.7031279 1.7094210 1.8016020 1.8343706 1.8848232 1.8915395 1.9063119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36178 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249866 -5.7249827 -3.2481399 -3.2481381 -3.2393378 -3.2393308 -3.2139201 -3.2139095 -1.9853848 -1.9853630 -1.9849029 -1.9847128 -1.9823875 -1.9821902 -1.9803595 -1.9803589 -1.9787695 -1.9787554 -1.9787068 -1.9786197 -1.9769601 -1.9768837 -1.9759270 -1.9757655 -1.9746249 -1.9743568 -1.9729431 -1.9727826 -0.2791985 -0.1444907 -0.0511881 -0.0299543 0.2284921 0.3225090 0.3296188 0.3413032 0.3690409 0.3849952 0.4361640 0.4644981 0.4828316 0.5107858 0.5513665 0.5639497 0.5759643 0.6037167 0.6481421 0.6702268 0.7456310 0.7525318 0.7761730 0.8657751 0.9307405 0.9869649 1.0196894 1.1390951 1.2505565 1.2769300 1.3409776 1.3570030 1.4493789 1.4662017 1.5338407 1.6453198 1.6661220 1.6997765 1.7032610 1.7087702 1.8017018 1.8346140 1.8852320 1.8917948 1.9060796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36233 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249861 -5.7249822 -3.2481455 -3.2481437 -3.2393372 -3.2393302 -3.2139196 -3.2139090 -1.9853817 -1.9853605 -1.9849037 -1.9847145 -1.9823886 -1.9821917 -1.9803548 -1.9803541 -1.9787707 -1.9787568 -1.9787083 -1.9786216 -1.9769596 -1.9768838 -1.9759248 -1.9757639 -1.9746242 -1.9743570 -1.9729425 -1.9727826 -0.2787722 -0.1443627 -0.0508897 -0.0297137 0.2280378 0.3224057 0.3300417 0.3406855 0.3693576 0.3846291 0.4361092 0.4644999 0.4828542 0.5105124 0.5513407 0.5639125 0.5760050 0.6037464 0.6481994 0.6702048 0.7456354 0.7525412 0.7762761 0.8652325 0.9303993 0.9865820 1.0193684 1.1383734 1.2506385 1.2773413 1.3411133 1.3571867 1.4496233 1.4655523 1.5334882 1.6450219 1.6656967 1.7001423 1.7033994 1.7081179 1.8018050 1.8348561 1.8856438 1.8920543 1.9058439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36289 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249857 -5.7249818 -3.2481511 -3.2481493 -3.2393366 -3.2393296 -3.2139191 -3.2139085 -1.9853787 -1.9853581 -1.9849044 -1.9847163 -1.9823896 -1.9821931 -1.9803502 -1.9803493 -1.9787718 -1.9787582 -1.9787098 -1.9786236 -1.9769591 -1.9768840 -1.9759225 -1.9757623 -1.9746234 -1.9743573 -1.9729418 -1.9727826 -0.2783456 -0.1442361 -0.0505915 -0.0294735 0.2275857 0.3223022 0.3304650 0.3400676 0.3696745 0.3842613 0.4360566 0.4645013 0.4828751 0.5102385 0.5513157 0.5638752 0.5760464 0.6037759 0.6482570 0.6701834 0.7456401 0.7525530 0.7763809 0.8646903 0.9300573 0.9861978 1.0190492 1.1376529 1.2507227 1.2777525 1.3412512 1.3573730 1.4498685 1.4649031 1.5331338 1.6447193 1.6652688 1.7005086 1.7035430 1.7074643 1.8019116 1.8350971 1.8860584 1.8923180 1.9056049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36344 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249852 -5.7249814 -3.2481566 -3.2481548 -3.2393360 -3.2393290 -3.2139185 -3.2139080 -1.9853756 -1.9853557 -1.9849052 -1.9847180 -1.9823907 -1.9821945 -1.9803456 -1.9803446 -1.9787728 -1.9787596 -1.9787113 -1.9786255 -1.9769585 -1.9768842 -1.9759203 -1.9757608 -1.9746227 -1.9743575 -1.9729411 -1.9727826 -0.2779187 -0.1441109 -0.0502935 -0.0292336 0.2271359 0.3221985 0.3308885 0.3394495 0.3699916 0.3838919 0.4360064 0.4645022 0.4828945 0.5099643 0.5512912 0.5638379 0.5760886 0.6038051 0.6483148 0.6701624 0.7456449 0.7525670 0.7764872 0.8641484 0.9297146 0.9858121 1.0187319 1.1369335 1.2508089 1.2781637 1.3413914 1.3575619 1.4501146 1.4642544 1.5327773 1.6444121 1.6648384 1.7008754 1.7036917 1.7068092 1.8020216 1.8353369 1.8864759 1.8925858 1.9053627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36399 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249848 -5.7249810 -3.2481621 -3.2481604 -3.2393354 -3.2393284 -3.2139180 -3.2139075 -1.9853725 -1.9853533 -1.9849059 -1.9847198 -1.9823917 -1.9821960 -1.9803410 -1.9803398 -1.9787739 -1.9787611 -1.9787127 -1.9786275 -1.9769580 -1.9768843 -1.9759181 -1.9757592 -1.9746220 -1.9743577 -1.9729405 -1.9727826 -0.2774914 -0.1439871 -0.0499956 -0.0289941 0.2266882 0.3220945 0.3313123 0.3388312 0.3703090 0.3835209 0.4359583 0.4645026 0.4829123 0.5096897 0.5512674 0.5638004 0.5761316 0.6038341 0.6483730 0.6701421 0.7456500 0.7525833 0.7765953 0.8636068 0.9293711 0.9854251 1.0184165 1.1362154 1.2508973 1.2785749 1.3415338 1.3577536 1.4503614 1.4636059 1.5324188 1.6441006 1.6644056 1.7012426 1.7038454 1.7061529 1.8021350 1.8355755 1.8868961 1.8928578 1.9051173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5057.741 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36454 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249844 -5.7249805 -3.2481676 -3.2481659 -3.2393347 -3.2393278 -3.2139175 -3.2139070 -1.9853695 -1.9853510 -1.9849066 -1.9847215 -1.9823928 -1.9821974 -1.9803364 -1.9803351 -1.9787750 -1.9787625 -1.9787142 -1.9786294 -1.9769575 -1.9768845 -1.9759159 -1.9757576 -1.9746212 -1.9743579 -1.9729398 -1.9727826 -0.2770639 -0.1438648 -0.0496980 -0.0287551 0.2262429 0.3219903 0.3317364 0.3382127 0.3706265 0.3831485 0.4359125 0.4645026 0.4829285 0.5094147 0.5512443 0.5637628 0.5761754 0.6038628 0.6484315 0.6701222 0.7456552 0.7526019 0.7767049 0.8630657 0.9290270 0.9850367 1.0181029 1.1354985 1.2509877 1.2789860 1.3416783 1.3579478 1.4506091 1.4629578 1.5320584 1.6437846 1.6639703 1.7016102 1.7040039 1.7054953 1.8022518 1.8358128 1.8873191 1.8931338 1.9048687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36509 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249839 -5.7249801 -3.2481731 -3.2481714 -3.2393341 -3.2393273 -3.2139170 -3.2139066 -1.9853665 -1.9853486 -1.9849073 -1.9847232 -1.9823938 -1.9821988 -1.9803319 -1.9803304 -1.9787761 -1.9787639 -1.9787157 -1.9786313 -1.9769569 -1.9768847 -1.9759137 -1.9757561 -1.9746205 -1.9743581 -1.9729391 -1.9727826 -0.2766360 -0.1437439 -0.0494005 -0.0285164 0.2257998 0.3218859 0.3321608 0.3375940 0.3709443 0.3827746 0.4358688 0.4645021 0.4829430 0.5091394 0.5512217 0.5637252 0.5762199 0.6038913 0.6484902 0.6701029 0.7456607 0.7526227 0.7768162 0.8625250 0.9286822 0.9846469 1.0177912 1.1347828 1.2510803 1.2793971 1.3418251 1.3581447 1.4508577 1.4623100 1.5316961 1.6434645 1.6635327 1.7019783 1.7041673 1.7048364 1.8023719 1.8360489 1.8877447 1.8934139 1.9046171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36564 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249835 -5.7249797 -3.2481786 -3.2481769 -3.2393335 -3.2393267 -3.2139165 -3.2139061 -1.9853635 -1.9853463 -1.9849080 -1.9847249 -1.9823949 -1.9822003 -1.9803273 -1.9803257 -1.9787772 -1.9787653 -1.9787171 -1.9786332 -1.9769564 -1.9768849 -1.9759115 -1.9757545 -1.9746198 -1.9743584 -1.9729385 -1.9727826 -0.2762078 -0.1436245 -0.0491032 -0.0282781 0.2253591 0.3217812 0.3325855 0.3369752 0.3712622 0.3823993 0.4358272 0.4645011 0.4829559 0.5088637 0.5511998 0.5636875 0.5762653 0.6039195 0.6485493 0.6700841 0.7456664 0.7526458 0.7769291 0.8619846 0.9283366 0.9842559 1.0174813 1.1340683 1.2511749 1.2798082 1.3419739 1.3583442 1.4511070 1.4616626 1.5313318 1.6431401 1.6630928 1.7023469 1.7041764 1.7043355 1.8024954 1.8362836 1.8881730 1.8936980 1.9043625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36619 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249830 -5.7249793 -3.2481841 -3.2481823 -3.2393329 -3.2393261 -3.2139159 -3.2139056 -1.9853605 -1.9853440 -1.9849087 -1.9847266 -1.9823959 -1.9822017 -1.9803228 -1.9803210 -1.9787783 -1.9787666 -1.9787186 -1.9786352 -1.9769558 -1.9768850 -1.9759093 -1.9757530 -1.9746190 -1.9743586 -1.9729378 -1.9727826 -0.2757793 -0.1435065 -0.0488062 -0.0280403 0.2249207 0.3216764 0.3330104 0.3363562 0.3715803 0.3820227 0.4357877 0.4644996 0.4829672 0.5085878 0.5511784 0.5636496 0.5763114 0.6039475 0.6486086 0.6700658 0.7456724 0.7526710 0.7770436 0.8614447 0.9279905 0.9838635 1.0171734 1.1333551 1.2512716 1.2802192 1.3421249 1.3585463 1.4513572 1.4610155 1.5309656 1.6428117 1.6626506 1.7027158 1.7035153 1.7045083 1.8026223 1.8365171 1.8886040 1.8939861 1.9041049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36674 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249826 -5.7249788 -3.2481895 -3.2481878 -3.2393323 -3.2393255 -3.2139154 -3.2139051 -1.9853575 -1.9853417 -1.9849093 -1.9847283 -1.9823969 -1.9822031 -1.9803183 -1.9803164 -1.9787793 -1.9787680 -1.9787200 -1.9786371 -1.9769553 -1.9768852 -1.9759071 -1.9757514 -1.9746183 -1.9743588 -1.9729372 -1.9727826 -0.2753505 -0.1433900 -0.0485093 -0.0278028 0.2244846 0.3215713 0.3334356 0.3357371 0.3718986 0.3816448 0.4357503 0.4644976 0.4829768 0.5083115 0.5511577 0.5636117 0.5763583 0.6039752 0.6486683 0.6700479 0.7456785 0.7526985 0.7771597 0.8609053 0.9276436 0.9834698 1.0168673 1.1326430 1.2513703 1.2806302 1.3422781 1.3587509 1.4516081 1.4603687 1.5305976 1.6424794 1.6622062 1.7028530 1.7030853 1.7046856 1.8027524 1.8367492 1.8890375 1.8942781 1.9038444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36729 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249822 -5.7249784 -3.2481949 -3.2481932 -3.2393317 -3.2393249 -3.2139149 -3.2139047 -1.9853546 -1.9853394 -1.9849100 -1.9847300 -1.9823979 -1.9822045 -1.9803138 -1.9803117 -1.9787804 -1.9787694 -1.9787214 -1.9786390 -1.9769548 -1.9768854 -1.9759049 -1.9757499 -1.9746176 -1.9743590 -1.9729365 -1.9727826 -0.2749215 -0.1432750 -0.0482127 -0.0275658 0.2240509 0.3214661 0.3338611 0.3351179 0.3722171 0.3812656 0.4357149 0.4644951 0.4829847 0.5080349 0.5511375 0.5635737 0.5764061 0.6040026 0.6487282 0.6700306 0.7456849 0.7527283 0.7772774 0.8603662 0.9272961 0.9830748 1.0165631 1.1319323 1.2514711 1.2810412 1.3424333 1.3589581 1.4518599 1.4597224 1.5302276 1.6421431 1.6617596 1.7021898 1.7034551 1.7048674 1.8028859 1.8369799 1.8894736 1.8945740 1.9035811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3112.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36784 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249818 -5.7249780 -3.2482003 -3.2481986 -3.2393311 -3.2393244 -3.2139144 -3.2139042 -1.9853517 -1.9853372 -1.9849106 -1.9847317 -1.9823990 -1.9822059 -1.9803093 -1.9803071 -1.9787814 -1.9787708 -1.9787229 -1.9786409 -1.9769542 -1.9768855 -1.9759027 -1.9757483 -1.9746168 -1.9743592 -1.9729358 -1.9727826 -0.2744921 -0.1431615 -0.0479163 -0.0273292 0.2236196 0.3213606 0.3342868 0.3344986 0.3725357 0.3808851 0.4356814 0.4644921 0.4829909 0.5077581 0.5511179 0.5635356 0.5764546 0.6040298 0.6487884 0.6700138 0.7456916 0.7527602 0.7773966 0.8598277 0.9269480 0.9826786 1.0162608 1.1312227 1.2515740 1.2814522 1.3425906 1.3591679 1.4521125 1.4590764 1.5298558 1.6418030 1.6613108 1.7015255 1.7038254 1.7050536 1.8030227 1.8372092 1.8899121 1.8948738 1.9033150 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 73 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)) : 0.010 829.054 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36839 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249814 -5.7249776 -3.2482062 -3.2482040 -3.2393308 -3.2393238 -3.2139139 -3.2139050 -1.9853487 -1.9853355 -1.9849166 -1.9847333 -1.9824000 -1.9822091 -1.9803048 -1.9803025 -1.9787942 -1.9787805 -1.9787243 -1.9786428 -1.9769682 -1.9768857 -1.9759005 -1.9757492 -1.9746327 -1.9743595 -1.9729360 -1.9727826 -0.2740625 -0.1430495 -0.0476201 -0.0270931 0.2231907 0.3212550 0.3338785 0.3347128 0.3728545 0.3805013 0.4356496 0.4644864 0.4829954 0.5074810 0.5510988 0.5634947 0.5764998 0.6040567 0.6488489 0.6699971 0.7456984 0.7527943 0.7775144 0.8592871 0.9265992 0.9822810 1.0159604 1.1305144 1.2516716 1.2818607 1.3427499 1.3593796 1.4523646 1.4584308 1.5294822 1.6414592 1.6608597 1.7008602 1.7041947 1.7052441 1.8031627 1.8374371 1.8903532 1.8951773 1.9030461 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) : 0.1 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 15 674 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 73 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)) : 0.130 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 0.00000 0.36894 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249809 -5.7249772 -3.2482116 -3.2482094 -3.2393302 -3.2393232 -3.2139134 -3.2139045 -1.9853458 -1.9853333 -1.9849172 -1.9847349 -1.9824010 -1.9822105 -1.9803003 -1.9802979 -1.9787952 -1.9787819 -1.9787257 -1.9786447 -1.9769677 -1.9768859 -1.9758983 -1.9757477 -1.9746320 -1.9743597 -1.9729353 -1.9727825 -0.2736326 -0.1429390 -0.0473241 -0.0268574 0.2227642 0.3211492 0.3332591 0.3351390 0.3731734 0.3801186 0.4356199 0.4644823 0.4829983 0.5072037 0.5510804 0.5634564 0.5765499 0.6040834 0.6489096 0.6699813 0.7457055 0.7528306 0.7776368 0.8587495 0.9262498 0.9818823 1.0156619 1.1298074 1.2517785 1.2822716 1.3429113 1.3595944 1.4526188 1.4577855 1.5291067 1.6411118 1.6604067 1.7001940 1.7045658 1.7054389 1.8033061 1.8376635 1.8907968 1.8954847 1.9027745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.36949 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249805 -5.7249768 -3.2482169 -3.2482147 -3.2393280 -3.2393226 -3.2139129 -3.2139040 -1.9853360 -1.9853281 -1.9849110 -1.9847365 -1.9823967 -1.9822119 -1.9802851 -1.9802697 -1.9787953 -1.9787813 -1.9787262 -1.9786455 -1.9769581 -1.9768238 -1.9758691 -1.9757312 -1.9746128 -1.9743169 -1.9729322 -1.9727754 -0.2732023 -0.1428292 -0.0470284 -0.0266221 0.2223420 0.3210435 0.3326397 0.3355655 0.3734941 0.3797349 0.4355926 0.4644778 0.4830001 0.5069264 0.5510624 0.5634181 0.5766023 0.6041177 0.6489872 0.6699658 0.7457155 0.7528695 0.7777608 0.8582126 0.9258999 0.9814829 1.0153655 1.1291027 1.2518880 1.2826826 1.3430784 1.3598133 1.4528824 1.4571431 1.5287334 1.6407609 1.6599535 1.6995279 1.7049455 1.7056379 1.8034652 1.8378951 1.8912494 1.8957970 1.9025012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37004 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249801 -5.7249764 -3.2482223 -3.2482201 -3.2393274 -3.2393221 -3.2139123 -3.2139036 -1.9853332 -1.9853259 -1.9849115 -1.9847381 -1.9823977 -1.9822132 -1.9802805 -1.9802653 -1.9787963 -1.9787826 -1.9787276 -1.9786474 -1.9769576 -1.9768240 -1.9758670 -1.9757297 -1.9746121 -1.9743172 -1.9729316 -1.9727754 -0.2727718 -0.1427218 -0.0467329 -0.0263873 0.2219204 0.3209373 0.3320203 0.3359921 0.3738133 0.3793501 0.4355667 0.4644727 0.4829995 0.5066487 0.5510450 0.5633797 0.5766539 0.6041438 0.6490485 0.6699509 0.7457231 0.7529101 0.7778863 0.8576760 0.9255494 0.9810817 1.0150709 1.1283982 1.2519990 1.2830934 1.3432438 1.3600330 1.4531382 1.4564986 1.5283543 1.6404065 1.6594965 1.6988600 1.7053175 1.7058409 1.8036151 1.8381186 1.8916977 1.8961120 1.9022244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37059 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249796 -5.7249759 -3.2482276 -3.2482254 -3.2393268 -3.2393215 -3.2139118 -3.2139031 -1.9853303 -1.9853237 -1.9849121 -1.9847397 -1.9823986 -1.9822146 -1.9802760 -1.9802609 -1.9787974 -1.9787839 -1.9787290 -1.9786493 -1.9769571 -1.9768243 -1.9758648 -1.9757282 -1.9746115 -1.9743174 -1.9729309 -1.9727754 -0.2723409 -0.1426159 -0.0464377 -0.0261529 0.2215012 0.3208310 0.3314008 0.3364191 0.3741327 0.3789644 0.4355426 0.4644670 0.4829971 0.5063709 0.5510281 0.5633411 0.5767064 0.6041697 0.6491101 0.6699363 0.7457309 0.7529529 0.7780132 0.8571399 0.9251983 0.9806792 1.0147781 1.1276949 1.2521120 1.2835043 1.3434112 1.3602552 1.4533949 1.4558545 1.5279734 1.6400487 1.6590376 1.6981913 1.7056899 1.7060478 1.8037682 1.8383405 1.8921484 1.8964307 1.9019450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37115 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249792 -5.7249755 -3.2482329 -3.2482307 -3.2393262 -3.2393210 -3.2139113 -3.2139026 -1.9853275 -1.9853215 -1.9849126 -1.9847413 -1.9823996 -1.9822160 -1.9802715 -1.9802566 -1.9787984 -1.9787853 -1.9787304 -1.9786511 -1.9769566 -1.9768245 -1.9758627 -1.9757267 -1.9746108 -1.9743177 -1.9729303 -1.9727754 -0.2719098 -0.1425116 -0.0461427 -0.0259190 0.2210846 0.3207245 0.3307813 0.3368462 0.3744522 0.3785776 0.4355202 0.4644609 0.4829930 0.5060928 0.5510118 0.5633025 0.5767597 0.6041952 0.6491719 0.6699223 0.7457390 0.7529979 0.7781417 0.8566044 0.9248466 0.9802756 1.0144873 1.1269930 1.2522270 1.2839151 1.3435806 1.3604798 1.4536523 1.4552108 1.5275907 1.6396876 1.6585767 1.6975218 1.7060628 1.7062586 1.8039246 1.8385609 1.8926014 1.8967532 1.9016632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37170 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249788 -5.7249751 -3.2482382 -3.2482360 -3.2393256 -3.2393204 -3.2139108 -3.2139022 -1.9853246 -1.9853194 -1.9849131 -1.9847429 -1.9824006 -1.9822174 -1.9802670 -1.9802523 -1.9787994 -1.9787866 -1.9787318 -1.9786530 -1.9769561 -1.9768247 -1.9758605 -1.9757252 -1.9746101 -1.9743179 -1.9729296 -1.9727754 -0.2714785 -0.1424089 -0.0458480 -0.0256856 0.2206705 0.3206178 0.3301618 0.3372736 0.3747718 0.3781900 0.4354996 0.4644541 0.4829872 0.5058146 0.5509959 0.5632639 0.5768138 0.6042205 0.6492340 0.6699086 0.7457473 0.7530450 0.7782717 0.8560694 0.9244944 0.9798707 1.0141985 1.1262922 1.2523440 1.2843260 1.3437519 1.3607068 1.4539106 1.4545676 1.5272064 1.6393233 1.6581140 1.6968516 1.7064361 1.7064733 1.8040842 1.8387796 1.8930567 1.8970793 1.9013788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 819.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37225 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249784 -5.7249747 -3.2482435 -3.2482413 -3.2393250 -3.2393198 -3.2139104 -3.2139017 -1.9853218 -1.9853173 -1.9849136 -1.9847445 -1.9824016 -1.9822187 -1.9802625 -1.9802479 -1.9788004 -1.9787879 -1.9787332 -1.9786548 -1.9769556 -1.9768249 -1.9758584 -1.9757237 -1.9746094 -1.9743181 -1.9729289 -1.9727754 -0.2710468 -0.1423078 -0.0455535 -0.0254526 0.2202589 0.3205110 0.3295424 0.3377012 0.3750915 0.3778015 0.4354808 0.4644468 0.4829796 0.5055363 0.5509806 0.5632251 0.5768686 0.6042456 0.6492964 0.6698954 0.7457559 0.7530942 0.7784032 0.8555349 0.9241417 0.9794647 1.0139115 1.1255928 1.2524630 1.2847368 1.3439251 1.3609362 1.4539247 1.4541697 1.5268202 1.6389559 1.6576495 1.6961807 1.7066917 1.7068098 1.8042470 1.8389968 1.8935142 1.8974090 1.9010921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37280 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249780 -5.7249743 -3.2482487 -3.2482465 -3.2393244 -3.2393193 -3.2139099 -3.2139013 -1.9853191 -1.9853152 -1.9849141 -1.9847460 -1.9824025 -1.9822201 -1.9802580 -1.9802436 -1.9788013 -1.9787892 -1.9787346 -1.9786567 -1.9769551 -1.9768252 -1.9758562 -1.9757223 -1.9746087 -1.9743184 -1.9729283 -1.9727754 -0.2706149 -0.1422082 -0.0452593 -0.0252202 0.2198498 0.3204041 0.3289230 0.3381289 0.3754113 0.3774122 0.4354636 0.4644390 0.4829702 0.5052578 0.5509657 0.5631863 0.5769243 0.6042703 0.6493591 0.6698826 0.7457647 0.7531456 0.7785361 0.8550010 0.9237884 0.9790575 1.0136266 1.1248947 1.2525840 1.2851476 1.3441003 1.3611680 1.4532822 1.4544296 1.5264324 1.6385853 1.6571831 1.6955091 1.7069138 1.7071840 1.8044129 1.8392122 1.8939740 1.8977423 1.9008030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37335 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249775 -5.7249739 -3.2482539 -3.2482518 -3.2393238 -3.2393187 -3.2139094 -3.2139008 -1.9853163 -1.9853131 -1.9849146 -1.9847476 -1.9824035 -1.9822214 -1.9802535 -1.9802394 -1.9788023 -1.9787905 -1.9787359 -1.9786585 -1.9769546 -1.9768254 -1.9758541 -1.9757208 -1.9746080 -1.9743186 -1.9729276 -1.9727754 -0.2701827 -0.1421103 -0.0449654 -0.0249882 0.2194433 0.3202970 0.3283037 0.3385569 0.3757312 0.3770221 0.4354480 0.4644306 0.4829591 0.5049793 0.5509513 0.5631474 0.5769808 0.6042947 0.6494220 0.6698702 0.7457738 0.7531990 0.7786705 0.8544677 0.9234347 0.9786492 1.0133435 1.1241978 1.2527070 1.2855584 1.3442773 1.3614022 1.4526402 1.4546903 1.5260429 1.6382118 1.6567150 1.6948370 1.7071395 1.7075585 1.8045821 1.8394260 1.8944360 1.8980792 1.9005116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37390 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249771 -5.7249735 -3.2482592 -3.2482570 -3.2393233 -3.2393182 -3.2139089 -3.2139004 -1.9853135 -1.9853111 -1.9849150 -1.9847491 -1.9824045 -1.9822228 -1.9802491 -1.9802351 -1.9788033 -1.9787918 -1.9787373 -1.9786604 -1.9769541 -1.9768256 -1.9758520 -1.9757193 -1.9746074 -1.9743189 -1.9729270 -1.9727754 -0.2697503 -0.1420140 -0.0446718 -0.0247567 0.2190394 0.3201898 0.3276844 0.3389852 0.3760512 0.3766312 0.4354341 0.4644216 0.4829461 0.5047006 0.5509374 0.5631084 0.5770380 0.6043189 0.6494853 0.6698582 0.7457832 0.7532546 0.7788064 0.8539349 0.9230804 0.9782398 1.0130625 1.1235023 1.2528320 1.2859692 1.3444563 1.3616388 1.4519986 1.4549518 1.5256517 1.6378354 1.6562452 1.6941642 1.7073688 1.7079335 1.8047544 1.8396381 1.8949002 1.8984196 1.9002179 1.9996081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37445 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249767 -5.7249731 -3.2482644 -3.2482622 -3.2393227 -3.2393176 -3.2139084 -3.2138999 -1.9853108 -1.9853090 -1.9849155 -1.9847506 -1.9824054 -1.9822241 -1.9802447 -1.9802308 -1.9788043 -1.9787931 -1.9787386 -1.9786622 -1.9769536 -1.9768258 -1.9758498 -1.9757179 -1.9746067 -1.9743191 -1.9729263 -1.9727754 -0.2693176 -0.1419193 -0.0443784 -0.0245257 0.2186380 0.3200825 0.3270653 0.3394136 0.3762397 0.3763713 0.4354218 0.4644121 0.4829314 0.5044219 0.5509240 0.5630693 0.5770960 0.6043428 0.6495487 0.6698466 0.7457928 0.7533123 0.7789437 0.8534028 0.9227257 0.9778292 1.0127833 1.1228080 1.2529589 1.2863799 1.3446370 1.3618776 1.4513574 1.4552141 1.5252589 1.6374562 1.6557738 1.6934909 1.7076015 1.7083089 1.8049299 1.8398484 1.8953665 1.8987635 1.8999219 1.9990910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37500 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249763 -5.7249727 -3.2482695 -3.2482674 -3.2393221 -3.2393171 -3.2139079 -3.2138995 -1.9853081 -1.9853070 -1.9849159 -1.9847521 -1.9824064 -1.9822255 -1.9802403 -1.9802266 -1.9788052 -1.9787944 -1.9787400 -1.9786640 -1.9769531 -1.9768260 -1.9758477 -1.9757164 -1.9746060 -1.9743194 -1.9729256 -1.9727754 -0.2688846 -0.1418262 -0.0440854 -0.0242952 0.2182393 0.3199750 0.3264462 0.3398422 0.3758475 0.3766915 0.4354110 0.4644020 0.4829148 0.5041432 0.5509111 0.5630302 0.5771549 0.6043664 0.6496125 0.6698354 0.7458027 0.7533720 0.7790824 0.8528713 0.9223706 0.9774175 1.0125062 1.1221151 1.2530878 1.2867907 1.3448196 1.3621188 1.4507166 1.4554772 1.5248644 1.6370742 1.6553007 1.6928171 1.7078376 1.7086848 1.8051085 1.8400569 1.8958350 1.8991109 1.8996238 1.9985765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37555 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249759 -5.7249723 -3.2482747 -3.2482726 -3.2393215 -3.2393165 -3.2139074 -3.2138990 -1.9853054 -1.9853050 -1.9849163 -1.9847536 -1.9824073 -1.9822268 -1.9802359 -1.9802224 -1.9788062 -1.9787957 -1.9787413 -1.9786658 -1.9769526 -1.9768263 -1.9758456 -1.9757150 -1.9746053 -1.9743196 -1.9729250 -1.9727754 -0.2684514 -0.1417348 -0.0437926 -0.0240653 0.2178432 0.3198675 0.3258273 0.3402709 0.3754546 0.3770118 0.4354018 0.4643912 0.4828965 0.5038644 0.5508986 0.5629910 0.5772145 0.6043897 0.6496765 0.6698246 0.7458129 0.7534339 0.7792226 0.8523404 0.9220149 0.9770048 1.0122310 1.1214234 1.2532187 1.2872015 1.3450041 1.3623623 1.4500763 1.4557411 1.5244683 1.6366894 1.6548260 1.6921427 1.7080771 1.7090610 1.8052902 1.8402637 1.8963056 1.8993234 1.8994618 1.9980649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37610 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249755 -5.7249719 -3.2482798 -3.2482777 -3.2393209 -3.2393160 -3.2139069 -3.2138986 -1.9853031 -1.9853027 -1.9849167 -1.9847551 -1.9824082 -1.9822281 -1.9802315 -1.9802182 -1.9788072 -1.9787969 -1.9787427 -1.9786676 -1.9769521 -1.9768265 -1.9758435 -1.9757135 -1.9746046 -1.9743199 -1.9729243 -1.9727754 -0.2680179 -0.1416450 -0.0435002 -0.0238358 0.2174497 0.3197598 0.3252085 0.3406999 0.3750612 0.3773321 0.4353941 0.4643799 0.4828763 0.5035855 0.5508865 0.5629517 0.5772749 0.6044127 0.6497408 0.6698141 0.7458233 0.7534978 0.7793642 0.8518101 0.9216589 0.9765909 1.0119578 1.1207331 1.2533515 1.2876123 1.3451903 1.3626080 1.4494364 1.4560058 1.5240706 1.6363021 1.6543497 1.6914680 1.7083198 1.7094377 1.8054751 1.8404686 1.8967782 1.8990210 1.8998160 1.9975561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37665 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249751 -5.7249715 -3.2482850 -3.2482828 -3.2393204 -3.2393154 -3.2139064 -3.2138981 -1.9853011 -1.9853000 -1.9849171 -1.9847566 -1.9824092 -1.9822294 -1.9802271 -1.9802140 -1.9788081 -1.9787982 -1.9787440 -1.9786694 -1.9769516 -1.9768267 -1.9758414 -1.9757121 -1.9746039 -1.9743201 -1.9729237 -1.9727754 -0.2675842 -0.1415569 -0.0432080 -0.0236069 0.2170589 0.3196520 0.3245899 0.3411291 0.3746673 0.3776525 0.4353879 0.4643680 0.4828544 0.5033067 0.5508749 0.5629123 0.5773361 0.6044354 0.6498053 0.6698040 0.7458340 0.7535637 0.7795072 0.8512804 0.9213024 0.9761760 1.0116866 1.1200441 1.2534863 1.2880231 1.3453783 1.3628561 1.4487970 1.4562713 1.5236714 1.6359122 1.6538720 1.6907928 1.7085657 1.7098148 1.8056630 1.8406716 1.8972529 1.8987164 1.9001737 1.9970502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37720 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249747 -5.7249711 -3.2482901 -3.2482880 -3.2393198 -3.2393149 -3.2139059 -3.2138977 -1.9852992 -1.9852974 -1.9849174 -1.9847580 -1.9824101 -1.9822308 -1.9802228 -1.9802098 -1.9788091 -1.9787995 -1.9787454 -1.9786712 -1.9769511 -1.9768269 -1.9758393 -1.9757106 -1.9746033 -1.9743204 -1.9729230 -1.9727754 -0.2671502 -0.1414705 -0.0429162 -0.0233785 0.2166707 0.3195442 0.3239714 0.3415584 0.3742728 0.3779729 0.4353832 0.4643556 0.4828305 0.5030278 0.5508638 0.5628729 0.5773981 0.6044578 0.6498702 0.6697943 0.7458450 0.7536317 0.7796516 0.8507515 0.9209455 0.9757600 1.0114174 1.1193564 1.2536230 1.2884340 1.3455680 1.3631063 1.4481580 1.4565377 1.5232705 1.6355197 1.6533927 1.6901172 1.7088148 1.7101923 1.8058540 1.8408727 1.8977296 1.8984098 1.9005347 1.9965473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37775 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249742 -5.7249708 -3.2482952 -3.2482931 -3.2393192 -3.2393143 -3.2139055 -3.2138972 -1.9852973 -1.9852947 -1.9849178 -1.9847595 -1.9824110 -1.9822321 -1.9802184 -1.9802056 -1.9788100 -1.9788007 -1.9787467 -1.9786730 -1.9769506 -1.9768272 -1.9758372 -1.9757092 -1.9746026 -1.9743206 -1.9729223 -1.9727754 -0.2667160 -0.1413858 -0.0426247 -0.0231507 0.2162852 0.3194362 0.3233531 0.3419879 0.3738778 0.3782935 0.4353799 0.4643425 0.4828049 0.5027489 0.5508530 0.5628334 0.5774609 0.6044799 0.6499352 0.6697849 0.7458563 0.7537017 0.7797973 0.8502231 0.9205882 0.9753430 1.0111501 1.1186701 1.2537616 1.2888448 1.3457595 1.3633588 1.4475195 1.4568048 1.5228681 1.6351249 1.6529120 1.6894412 1.7090669 1.7105702 1.8060481 1.8410718 1.8981011 1.8982083 1.9008990 1.9960473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37830 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249738 -5.7249704 -3.2483002 -3.2482981 -3.2393187 -3.2393138 -3.2139050 -3.2138968 -1.9852954 -1.9852921 -1.9849181 -1.9847609 -1.9824120 -1.9822334 -1.9802141 -1.9802015 -1.9788109 -1.9788020 -1.9787480 -1.9786748 -1.9769501 -1.9768274 -1.9758351 -1.9757078 -1.9746019 -1.9743209 -1.9729217 -1.9727754 -0.2662815 -0.1413028 -0.0423335 -0.0229234 0.2159025 0.3193282 0.3227349 0.3424176 0.3734824 0.3786140 0.4353780 0.4643287 0.4827774 0.5024701 0.5508427 0.5627938 0.5775245 0.6045018 0.6500006 0.6697759 0.7458678 0.7537738 0.7799444 0.8496955 0.9202306 0.9749250 1.0108849 1.1179851 1.2539022 1.2892556 1.3459527 1.3636135 1.4468814 1.4570727 1.5224642 1.6347277 1.6524300 1.6887650 1.7093221 1.7109485 1.8062452 1.8412690 1.8977905 1.8986890 1.9012666 1.9955503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37885 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249734 -5.7249700 -3.2483053 -3.2483032 -3.2393181 -3.2393133 -3.2139045 -3.2138963 -1.9852935 -1.9852895 -1.9849184 -1.9847623 -1.9824129 -1.9822347 -1.9802098 -1.9801974 -1.9788118 -1.9788032 -1.9787493 -1.9786766 -1.9769496 -1.9768276 -1.9758330 -1.9757063 -1.9746012 -1.9743211 -1.9729210 -1.9727754 -0.2658469 -0.1412215 -0.0420426 -0.0226966 0.2155224 0.3192201 0.3221170 0.3428474 0.3730866 0.3789346 0.4353775 0.4643144 0.4827481 0.5021913 0.5508329 0.5627542 0.5775888 0.6045233 0.6500662 0.6697673 0.7458797 0.7538479 0.7800929 0.8491685 0.9198726 0.9745060 1.0106217 1.1173015 1.2540447 1.2896665 1.3461477 1.3638703 1.4462438 1.4573414 1.5220587 1.6343281 1.6519465 1.6880884 1.7095803 1.7113272 1.8064454 1.8414641 1.8974779 1.8991717 1.9016375 1.9950563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37941 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249730 -5.7249696 -3.2483103 -3.2483082 -3.2393175 -3.2393127 -3.2139040 -3.2138959 -1.9852917 -1.9852870 -1.9849187 -1.9847637 -1.9824138 -1.9822360 -1.9802055 -1.9801933 -1.9788128 -1.9788045 -1.9787506 -1.9786784 -1.9769491 -1.9768279 -1.9758309 -1.9757049 -1.9746005 -1.9743214 -1.9729204 -1.9727754 -0.2654119 -0.1411419 -0.0417521 -0.0224704 0.2151451 0.3191119 0.3214993 0.3432774 0.3726904 0.3792552 0.4353784 0.4642995 0.4827169 0.5019126 0.5508234 0.5627145 0.5776539 0.6045445 0.6501320 0.6697589 0.7458918 0.7539240 0.7802427 0.8486423 0.9195142 0.9740859 1.0103605 1.1166191 1.2541891 1.2900774 1.3463442 1.3641294 1.4456067 1.4576109 1.5216518 1.6339263 1.6514618 1.6874116 1.7098413 1.7117064 1.8066486 1.8416573 1.8971634 1.8996562 1.9020116 1.9945655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.37996 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249726 -5.7249692 -3.2483153 -3.2483133 -3.2393170 -3.2393122 -3.2139036 -3.2138955 -1.9852898 -1.9852844 -1.9849190 -1.9847651 -1.9824147 -1.9822373 -1.9802013 -1.9801892 -1.9788137 -1.9788057 -1.9787519 -1.9786801 -1.9769486 -1.9768281 -1.9758289 -1.9757035 -1.9745998 -1.9743216 -1.9729197 -1.9727754 -0.2649768 -0.1410640 -0.0414619 -0.0222448 0.2147705 0.3190036 0.3208818 0.3437075 0.3722939 0.3795759 0.4353806 0.4642839 0.4826838 0.5016339 0.5508144 0.5626747 0.5777198 0.6045654 0.6501981 0.6697509 0.7459042 0.7540021 0.7803938 0.8481167 0.9191555 0.9736649 1.0101013 1.1159382 1.2543354 1.2904883 1.3465425 1.3643905 1.4449700 1.4578813 1.5212434 1.6335224 1.6509757 1.6867346 1.7101052 1.7120859 1.8068549 1.8418483 1.8968470 1.9001427 1.9023889 1.9940778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38051 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249722 -5.7249688 -3.2483203 -3.2483183 -3.2393164 -3.2393117 -3.2139031 -3.2138950 -1.9852880 -1.9852819 -1.9849193 -1.9847665 -1.9824156 -1.9822386 -1.9801970 -1.9801851 -1.9788146 -1.9788069 -1.9787532 -1.9786819 -1.9769481 -1.9768283 -1.9758268 -1.9757021 -1.9745991 -1.9743219 -1.9729190 -1.9727755 -0.2645414 -0.1409879 -0.0411721 -0.0220197 0.2143986 0.3188953 0.3202646 0.3441378 0.3718970 0.3798966 0.4353841 0.4642677 0.4826489 0.5013554 0.5508057 0.5626349 0.5777865 0.6045860 0.6502645 0.6697432 0.7459170 0.7540822 0.7805462 0.8475919 0.9187965 0.9732429 1.0098441 1.1152586 1.2544836 1.2908992 1.3467424 1.3646539 1.4443338 1.4581524 1.5208335 1.6331162 1.6504884 1.6860573 1.7103719 1.7124659 1.8070641 1.8420372 1.8965288 1.9006311 1.9027695 1.9935932 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38106 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249718 -5.7249684 -3.2483253 -3.2483232 -3.2393159 -3.2393111 -3.2139026 -3.2138946 -1.9852862 -1.9852793 -1.9849195 -1.9847678 -1.9824165 -1.9822399 -1.9801928 -1.9801810 -1.9788155 -1.9788081 -1.9787545 -1.9786836 -1.9769476 -1.9768285 -1.9758247 -1.9757007 -1.9745985 -1.9743222 -1.9729184 -1.9727755 -0.2641058 -0.1409135 -0.0408826 -0.0217952 0.2140296 0.3187870 0.3196476 0.3445683 0.3714999 0.3802173 0.4353890 0.4642509 0.4826121 0.5010769 0.5507975 0.5625950 0.5778539 0.6046063 0.6503311 0.6697358 0.7459300 0.7541643 0.7807000 0.8470678 0.9184372 0.9728199 1.0095890 1.1145804 1.2546337 1.2913102 1.3469438 1.3649193 1.4436981 1.4584243 1.5204222 1.6327080 1.6499999 1.6853799 1.7106414 1.7128462 1.8072763 1.8422240 1.8962087 1.9011213 1.9031531 1.9931118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38161 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249714 -5.7249681 -3.2483303 -3.2483282 -3.2393153 -3.2393106 -3.2139021 -3.2138942 -1.9852845 -1.9852768 -1.9849198 -1.9847692 -1.9824174 -1.9822411 -1.9801886 -1.9801770 -1.9788164 -1.9788093 -1.9787558 -1.9786854 -1.9769471 -1.9768288 -1.9758227 -1.9756993 -1.9745978 -1.9743224 -1.9729177 -1.9727755 -0.2636700 -0.1408409 -0.0405935 -0.0215713 0.2136633 0.3186786 0.3190309 0.3449989 0.3711025 0.3805380 0.4353951 0.4642334 0.4825735 0.5007985 0.5507896 0.5625550 0.5779221 0.6046262 0.6503980 0.6697288 0.7459433 0.7542483 0.7808550 0.8465444 0.9180775 0.9723960 1.0093359 1.1139035 1.2547858 1.2917212 1.3471469 1.3651868 1.4430629 1.4586970 1.5200095 1.6322978 1.6495103 1.6847023 1.7109135 1.7132269 1.8074915 1.8424086 1.8958868 1.9016134 1.9035399 1.9926338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38216 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249710 -5.7249677 -3.2483352 -3.2483332 -3.2393148 -3.2393101 -3.2139017 -3.2138937 -1.9852827 -1.9852744 -1.9849200 -1.9847705 -1.9824183 -1.9822424 -1.9801844 -1.9801730 -1.9788173 -1.9788105 -1.9787571 -1.9786871 -1.9769465 -1.9768290 -1.9758206 -1.9756979 -1.9745971 -1.9743227 -1.9729171 -1.9727755 -0.2632340 -0.1407701 -0.0403048 -0.0213480 0.2132999 0.3184145 0.3185702 0.3454296 0.3707050 0.3808587 0.4354025 0.4642153 0.4825329 0.5005202 0.5507821 0.5625150 0.5779911 0.6046459 0.6504651 0.6697220 0.7459570 0.7543343 0.7810113 0.8460218 0.9177177 0.9719712 1.0090848 1.1132280 1.2549396 1.2921322 1.3473516 1.3654563 1.4424282 1.4589705 1.5195954 1.6318856 1.6490195 1.6840247 1.7111883 1.7136081 1.8077097 1.8425909 1.8955632 1.9021073 1.9039298 1.9921590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3645.612 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38271 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249707 -5.7249673 -3.2483401 -3.2483381 -3.2393142 -3.2393096 -3.2139012 -3.2138933 -1.9852810 -1.9852719 -1.9849202 -1.9847718 -1.9824192 -1.9822437 -1.9801802 -1.9801689 -1.9788182 -1.9788117 -1.9787584 -1.9786889 -1.9769460 -1.9768292 -1.9758186 -1.9756965 -1.9745964 -1.9743229 -1.9729164 -1.9727755 -0.2627977 -0.1407010 -0.0400164 -0.0211252 0.2129392 0.3177983 0.3184617 0.3458605 0.3703072 0.3811795 0.4354111 0.4641966 0.4824905 0.5002420 0.5507750 0.5624749 0.5780609 0.6046652 0.6505325 0.6697155 0.7459709 0.7544223 0.7811689 0.8455000 0.9173575 0.9715455 1.0088358 1.1125539 1.2550954 1.2925432 1.3475578 1.3657280 1.4417939 1.4592448 1.5191799 1.6314715 1.6485276 1.6833469 1.7114657 1.7139896 1.8079308 1.8427710 1.8952378 1.9026030 1.9043227 1.9916875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38326 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249703 -5.7249669 -3.2483450 -3.2483430 -3.2393137 -3.2393090 -3.2139007 -3.2138929 -1.9852793 -1.9852695 -1.9849204 -1.9847731 -1.9824200 -1.9822450 -1.9801760 -1.9801650 -1.9788191 -1.9788129 -1.9787596 -1.9786906 -1.9769455 -1.9768295 -1.9758165 -1.9756951 -1.9745957 -1.9743232 -1.9729157 -1.9727755 -0.2623613 -0.1406338 -0.0397284 -0.0209031 0.2125814 0.3171825 0.3183532 0.3462915 0.3699093 0.3815002 0.4354210 0.4641772 0.4824462 0.4999640 0.5507683 0.5624347 0.5781313 0.6046842 0.6506001 0.6697093 0.7459852 0.7545122 0.7813278 0.8449789 0.9169971 0.9711188 1.0085888 1.1118812 1.2552531 1.2929543 1.3477656 1.3660016 1.4411602 1.4595199 1.5187630 1.6310555 1.6480347 1.6826691 1.7117456 1.7143716 1.8081548 1.8429488 1.8949107 1.9031004 1.9047187 1.9912194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38381 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249699 -5.7249665 -3.2483499 -3.2483479 -3.2393131 -3.2393085 -3.2139003 -3.2138925 -1.9852776 -1.9852671 -1.9849205 -1.9847744 -1.9824209 -1.9822462 -1.9801719 -1.9801610 -1.9788199 -1.9788141 -1.9787609 -1.9786923 -1.9769450 -1.9768297 -1.9758145 -1.9756938 -1.9745950 -1.9743234 -1.9729151 -1.9727755 -0.2619246 -0.1405683 -0.0394408 -0.0206816 0.2122264 0.3165670 0.3182448 0.3467226 0.3695113 0.3818209 0.4354320 0.4641571 0.4824000 0.4996861 0.5507620 0.5623945 0.5782026 0.6047029 0.6506679 0.6697034 0.7459998 0.7546041 0.7814878 0.8444586 0.9166365 0.9706913 1.0083439 1.1112098 1.2554126 1.2933655 1.3479749 1.3662773 1.4405270 1.4597957 1.5183448 1.6306377 1.6475407 1.6819912 1.7120280 1.7147539 1.8083818 1.8431243 1.8945820 1.9035997 1.9051177 1.9907548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38436 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249695 -5.7249662 -3.2483548 -3.2483528 -3.2393126 -3.2393080 -3.2138998 -3.2138920 -1.9852760 -1.9852647 -1.9849207 -1.9847757 -1.9824218 -1.9822475 -1.9801677 -1.9801570 -1.9788208 -1.9788153 -1.9787622 -1.9786940 -1.9769445 -1.9768299 -1.9758124 -1.9756924 -1.9745944 -1.9743237 -1.9729144 -1.9727755 -0.2614878 -0.1405046 -0.0391535 -0.0204607 0.2118743 0.3159518 0.3181363 0.3471538 0.3691132 0.3821416 0.4354443 0.4641364 0.4823519 0.4994084 0.5507560 0.5623542 0.5782746 0.6047213 0.6507360 0.6696978 0.7460147 0.7546978 0.7816491 0.8439391 0.9162757 0.9702628 1.0081010 1.1105399 1.2555739 1.2937766 1.3481856 1.3665549 1.4398943 1.4600724 1.5179253 1.6302181 1.6470458 1.6813133 1.7123129 1.7151367 1.8086116 1.8432974 1.8942515 1.9041006 1.9055197 1.9902936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38491 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249691 -5.7249658 -3.2483596 -3.2483576 -3.2393120 -3.2393075 -3.2138994 -3.2138916 -1.9852743 -1.9852623 -1.9849208 -1.9847769 -1.9824226 -1.9822487 -1.9801636 -1.9801531 -1.9788217 -1.9788165 -1.9787634 -1.9786957 -1.9769440 -1.9768301 -1.9758104 -1.9756910 -1.9745937 -1.9743240 -1.9729138 -1.9727755 -0.2610507 -0.1404428 -0.0388667 -0.0202404 0.2115250 0.3153369 0.3180278 0.3475852 0.3687150 0.3824623 0.4354577 0.4641150 0.4823019 0.4991309 0.5507504 0.5623139 0.5783474 0.6047394 0.6508044 0.6696924 0.7460299 0.7547935 0.7818116 0.8434204 0.9159147 0.9698335 1.0078602 1.1098714 1.2557372 1.2941879 1.3483979 1.3668345 1.4392621 1.4603499 1.5175044 1.6297967 1.6465499 1.6806355 1.7126002 1.7155198 1.8088444 1.8434681 1.8939195 1.9046033 1.9059247 1.9898360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5012.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38546 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249687 -5.7249654 -3.2483645 -3.2483624 -3.2393115 -3.2393070 -3.2138989 -3.2138912 -1.9852727 -1.9852599 -1.9849209 -1.9847782 -1.9824235 -1.9822500 -1.9801595 -1.9801491 -1.9788225 -1.9788177 -1.9787647 -1.9786974 -1.9769435 -1.9768304 -1.9758084 -1.9756896 -1.9745930 -1.9743242 -1.9729131 -1.9727755 -0.2606135 -0.1403828 -0.0385803 -0.0200207 0.2111787 0.3147224 0.3179193 0.3480167 0.3683168 0.3827830 0.4354722 0.4640929 0.4822500 0.4988535 0.5507451 0.5622735 0.5784209 0.6047571 0.6508730 0.6696873 0.7460455 0.7548911 0.7819753 0.8429025 0.9155535 0.9694034 1.0076215 1.1092042 1.2559022 1.2945991 1.3486115 1.3671161 1.4386304 1.4606281 1.5170823 1.6293737 1.6460531 1.6799577 1.7128898 1.7159033 1.8090800 1.8436364 1.8935859 1.9051077 1.9063326 1.9893819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38601 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249683 -5.7249651 -3.2483693 -3.2483673 -3.2393110 -3.2393065 -3.2138984 -3.2138908 -1.9852711 -1.9852576 -1.9849210 -1.9847794 -1.9824244 -1.9822512 -1.9801554 -1.9801452 -1.9788234 -1.9788188 -1.9787659 -1.9786991 -1.9769430 -1.9768306 -1.9758064 -1.9756883 -1.9745923 -1.9743245 -1.9729125 -1.9727756 -0.2601760 -0.1403246 -0.0382943 -0.0198017 0.2108352 0.3141083 0.3178108 0.3484483 0.3679186 0.3831036 0.4354879 0.4640702 0.4821962 0.4985764 0.5507402 0.5622330 0.5784951 0.6047745 0.6509418 0.6696824 0.7460613 0.7549907 0.7821402 0.8423854 0.9151921 0.9689724 1.0073848 1.1085385 1.2560691 1.2950104 1.3488267 1.3673996 1.4379992 1.4609072 1.5166589 1.6289491 1.6455555 1.6792800 1.7131818 1.7162872 1.8093185 1.8438021 1.8932506 1.9056138 1.9067434 1.9889313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38656 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249679 -5.7249647 -3.2483741 -3.2483721 -3.2393104 -3.2393060 -3.2138980 -3.2138904 -1.9852695 -1.9852553 -1.9849211 -1.9847806 -1.9824252 -1.9822524 -1.9801514 -1.9801413 -1.9788242 -1.9788200 -1.9787672 -1.9787008 -1.9769425 -1.9768308 -1.9758044 -1.9756869 -1.9745916 -1.9743247 -1.9729118 -1.9727756 -0.2597384 -0.1402683 -0.0380087 -0.0195833 0.2104946 0.3134945 0.3177024 0.3488800 0.3675204 0.3834242 0.4355047 0.4640467 0.4821405 0.4982994 0.5507356 0.5621925 0.5785701 0.6047916 0.6510108 0.6696778 0.7460776 0.7550921 0.7823063 0.8418692 0.9148306 0.9685406 1.0071503 1.1078742 1.2562379 1.2954218 1.3490432 1.3676850 1.4373686 1.4611870 1.5162342 1.6285229 1.6450570 1.6786024 1.7134760 1.7166715 1.8095599 1.8439654 1.8929139 1.9061216 1.9071570 1.9884845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38711 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249676 -5.7249643 -3.2483788 -3.2483768 -3.2393099 -3.2393055 -3.2138975 -3.2138900 -1.9852680 -1.9852530 -1.9849212 -1.9847818 -1.9824261 -1.9822537 -1.9801473 -1.9801375 -1.9788251 -1.9788211 -1.9787684 -1.9787025 -1.9769420 -1.9768311 -1.9758024 -1.9756856 -1.9745909 -1.9743250 -1.9729111 -1.9727756 -0.2593006 -0.1402138 -0.0377235 -0.0193656 0.2101570 0.3128811 0.3175939 0.3493117 0.3671223 0.3837447 0.4355226 0.4640226 0.4820829 0.4980227 0.5507314 0.5621519 0.5786458 0.6048084 0.6510801 0.6696734 0.7460941 0.7551953 0.7824735 0.8413538 0.9144690 0.9681079 1.0069178 1.1072113 1.2564085 1.2958332 1.3492611 1.3679723 1.4367385 1.4614676 1.5158083 1.6280951 1.6445577 1.6779249 1.7137725 1.7170561 1.8098041 1.8441260 1.8925756 1.9066310 1.9075735 1.9880413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38767 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249672 -5.7249640 -3.2483836 -3.2483816 -3.2393094 -3.2393050 -3.2138971 -3.2138896 -1.9852664 -1.9852507 -1.9849213 -1.9847830 -1.9824269 -1.9822549 -1.9801433 -1.9801336 -1.9788259 -1.9788223 -1.9787696 -1.9787042 -1.9769415 -1.9768313 -1.9758004 -1.9756843 -1.9745903 -1.9743253 -1.9729105 -1.9727756 -0.2588626 -0.1401612 -0.0374387 -0.0191485 0.2098223 0.3122682 0.3174856 0.3497436 0.3667243 0.3840653 0.4355416 0.4639978 0.4820234 0.4977462 0.5507275 0.5621113 0.5787222 0.6048248 0.6511497 0.6696693 0.7461110 0.7553005 0.7826419 0.8408392 0.9141073 0.9676745 1.0066874 1.1065498 1.2565809 1.2962447 1.3494804 1.3682615 1.4361089 1.4617490 1.5153812 1.6276658 1.6440576 1.6772476 1.7140712 1.7174412 1.8100511 1.8442841 1.8922358 1.9071420 1.9079929 1.9876019 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3084.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38822 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249668 -5.7249636 -3.2483883 -3.2483863 -3.2393088 -3.2393045 -3.2138966 -3.2138891 -1.9852649 -1.9852484 -1.9849213 -1.9847841 -1.9824277 -1.9822561 -1.9801393 -1.9801297 -1.9788267 -1.9788234 -1.9787708 -1.9787059 -1.9769410 -1.9768315 -1.9757984 -1.9756829 -1.9745896 -1.9743255 -1.9729098 -1.9727756 -0.2584244 -0.1401105 -0.0371544 -0.0189321 0.2094906 0.3116556 0.3173772 0.3501756 0.3663263 0.3843857 0.4355616 0.4639724 0.4819620 0.4974699 0.5507240 0.5620706 0.5787994 0.6048409 0.6512194 0.6696654 0.7461283 0.7554075 0.7828114 0.8403255 0.9137454 0.9672403 1.0064591 1.1058898 1.2567551 1.2966562 1.3497010 1.3685525 1.4354799 1.4620312 1.5149530 1.6272351 1.6435568 1.6765704 1.7143721 1.7178266 1.8103009 1.8444396 1.8918945 1.9076547 1.9084150 1.9871662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38877 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249664 -5.7249632 -3.2483930 -3.2483911 -3.2393083 -3.2393040 -3.2138962 -3.2138887 -1.9852634 -1.9852462 -1.9849213 -1.9847853 -1.9824286 -1.9822573 -1.9801353 -1.9801259 -1.9788276 -1.9788245 -1.9787720 -1.9787075 -1.9769405 -1.9768318 -1.9757964 -1.9756816 -1.9745889 -1.9743258 -1.9729092 -1.9727756 -0.2579860 -0.1400617 -0.0368705 -0.0187163 0.2091618 0.3110435 0.3172689 0.3506077 0.3659285 0.3847061 0.4355827 0.4639462 0.4818986 0.4971939 0.5507208 0.5620299 0.5788772 0.6048566 0.6512894 0.6696617 0.7461459 0.7555163 0.7829820 0.8398127 0.9133835 0.9668053 1.0062329 1.1052311 1.2569312 1.2970678 1.3499229 1.3688454 1.4348514 1.4623142 1.5145235 1.6268029 1.6430554 1.6758935 1.7146750 1.7182124 1.8105536 1.8445923 1.8915518 1.9081690 1.9088400 1.9867343 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38932 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249660 -5.7249629 -3.2483977 -3.2483958 -3.2393078 -3.2393035 -3.2138957 -3.2138883 -1.9852620 -1.9852440 -1.9849213 -1.9847864 -1.9824294 -1.9822585 -1.9801313 -1.9801221 -1.9788284 -1.9788256 -1.9787733 -1.9787092 -1.9769400 -1.9768320 -1.9757944 -1.9756803 -1.9745882 -1.9743261 -1.9729085 -1.9727756 -0.2575475 -0.1400148 -0.0365871 -0.0185013 0.2088360 0.3104318 0.3171607 0.3510399 0.3655309 0.3850264 0.4356048 0.4639193 0.4818334 0.4969182 0.5507179 0.5619891 0.5789558 0.6048720 0.6513596 0.6696582 0.7461638 0.7556271 0.7831537 0.8393008 0.9130215 0.9663695 1.0060088 1.1045740 1.2571090 1.2974795 1.3501461 1.3691400 1.4342234 1.4625980 1.5140929 1.6263693 1.6425533 1.6752168 1.7149801 1.7185986 1.8108090 1.8447424 1.8912077 1.9086848 1.9092677 1.9863064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.38987 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249657 -5.7249625 -3.2484024 -3.2484004 -3.2393072 -3.2393030 -3.2138953 -3.2138879 -1.9852605 -1.9852418 -1.9849213 -1.9847875 -1.9824302 -1.9822598 -1.9801274 -1.9801183 -1.9788292 -1.9788268 -1.9787745 -1.9787108 -1.9769395 -1.9768322 -1.9757924 -1.9756789 -1.9745875 -1.9743263 -1.9729079 -1.9727756 -0.2571088 -0.1399697 -0.0363041 -0.0182869 0.2085132 0.3098205 0.3170525 0.3514721 0.3651334 0.3853467 0.4356280 0.4638917 0.4817662 0.4966427 0.5507153 0.5619483 0.5790351 0.6048871 0.6514301 0.6696550 0.7461821 0.7557396 0.7833265 0.8387898 0.9126595 0.9659331 1.0057869 1.1039183 1.2572887 1.2978912 1.3503706 1.3694365 1.4335961 1.4628825 1.5136611 1.6259344 1.6420505 1.6745403 1.7152872 1.7189851 1.8110671 1.8448897 1.8908621 1.9092022 1.9096981 1.9858823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39042 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249653 -5.7249622 -3.2484070 -3.2484051 -3.2393067 -3.2393025 -3.2138948 -3.2138875 -1.9852591 -1.9852396 -1.9849213 -1.9847886 -1.9824310 -1.9822610 -1.9801234 -1.9801145 -1.9788300 -1.9788279 -1.9787757 -1.9787125 -1.9769390 -1.9768325 -1.9757904 -1.9756776 -1.9745868 -1.9743266 -1.9729072 -1.9727757 -0.2566700 -0.1399266 -0.0360216 -0.0180732 0.2081934 0.3092097 0.3169445 0.3519044 0.3647361 0.3856669 0.4356521 0.4638634 0.4816971 0.4963675 0.5507131 0.5619075 0.5791151 0.6049018 0.6515007 0.6696519 0.7462008 0.7558540 0.7835004 0.8382797 0.9122975 0.9654958 1.0055670 1.1032640 1.2574701 1.2983030 1.3505964 1.3697347 1.4329692 1.4631679 1.5132283 1.6254982 1.6415472 1.6738641 1.7155963 1.7193721 1.8113281 1.8450342 1.8905152 1.9097212 1.9101312 1.9854622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 10025.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39097 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249649 -5.7249618 -3.2484117 -3.2484097 -3.2393062 -3.2393020 -3.2138944 -3.2138871 -1.9852577 -1.9852375 -1.9849213 -1.9847897 -1.9824318 -1.9822621 -1.9801195 -1.9801108 -1.9788308 -1.9788290 -1.9787769 -1.9787141 -1.9769385 -1.9768327 -1.9757885 -1.9756763 -1.9745861 -1.9743269 -1.9729066 -1.9727757 -0.2562310 -0.1398854 -0.0357395 -0.0178601 0.2078766 0.3085994 0.3168365 0.3523368 0.3643391 0.3859870 0.4356772 0.4638344 0.4816261 0.4960925 0.5507111 0.5618665 0.5791958 0.6049162 0.6515716 0.6696491 0.7462198 0.7559701 0.7836753 0.8377704 0.9119354 0.9650579 1.0053493 1.1026112 1.2576533 1.2987148 1.3508234 1.3700346 1.4323429 1.4634540 1.5127943 1.6250607 1.6410434 1.6731883 1.7159074 1.7197594 1.8115918 1.8451758 1.8901669 1.9102417 1.9105670 1.9850460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7519.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39152 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249646 -5.7249615 -3.2484163 -3.2484144 -3.2393057 -3.2393015 -3.2138940 -3.2138867 -1.9852563 -1.9852354 -1.9849212 -1.9847908 -1.9824326 -1.9822633 -1.9801156 -1.9801070 -1.9788316 -1.9788301 -1.9787780 -1.9787157 -1.9769380 -1.9768329 -1.9757865 -1.9756750 -1.9745855 -1.9743271 -1.9729059 -1.9727757 -0.2557918 -0.1398462 -0.0354580 -0.0176478 0.2075628 0.3079896 0.3167285 0.3527693 0.3639424 0.3863071 0.4357033 0.4638047 0.4815531 0.4958179 0.5507095 0.5618256 0.5792772 0.6049303 0.6516427 0.6696464 0.7462392 0.7560881 0.7838513 0.8372622 0.9115734 0.9646192 1.0051337 1.1019598 1.2578384 1.2991268 1.3510516 1.3703363 1.4317172 1.4637409 1.5123593 1.6246219 1.6405390 1.6725127 1.7162205 1.7201470 1.8118582 1.8453146 1.8898172 1.9107637 1.9110054 1.9846340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39207 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249642 -5.7249611 -3.2484209 -3.2484190 -3.2393052 -3.2393010 -3.2138935 -3.2138863 -1.9852549 -1.9852333 -1.9849211 -1.9847918 -1.9824334 -1.9822645 -1.9801117 -1.9801033 -1.9788324 -1.9788312 -1.9787792 -1.9787174 -1.9769374 -1.9768332 -1.9757845 -1.9756737 -1.9745848 -1.9743274 -1.9729053 -1.9727757 -0.2553525 -0.1398089 -0.0351769 -0.0174362 0.2072521 0.3073802 0.3166207 0.3532019 0.3635459 0.3866270 0.4357304 0.4637742 0.4814783 0.4955436 0.5507081 0.5617846 0.5793593 0.6049440 0.6517141 0.6696439 0.7462590 0.7562079 0.7840283 0.8367548 0.9112113 0.9641798 1.0049203 1.1013099 1.2580252 1.2995388 1.3512810 1.3706397 1.4310920 1.4640286 1.5119232 1.6241820 1.6400342 1.6718375 1.7165355 1.7205351 1.8121273 1.8454505 1.8894663 1.9112872 1.9114465 1.9842260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39262 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249638 -5.7249608 -3.2484255 -3.2484235 -3.2393047 -3.2393005 -3.2138931 -3.2138859 -1.9852536 -1.9852312 -1.9849210 -1.9847928 -1.9824342 -1.9822657 -1.9801078 -1.9800996 -1.9788331 -1.9788323 -1.9787804 -1.9787190 -1.9769369 -1.9768334 -1.9757826 -1.9756724 -1.9745841 -1.9743277 -1.9729046 -1.9727757 -0.2549130 -0.1397735 -0.0348962 -0.0172254 0.2069444 0.3067714 0.3165130 0.3536345 0.3631497 0.3869469 0.4357584 0.4637430 0.4814015 0.4952696 0.5507071 0.5617435 0.5794421 0.6049573 0.6517856 0.6696416 0.7462791 0.7563295 0.7842063 0.8362484 0.9108494 0.9637398 1.0047090 1.1006615 1.2582137 1.2999508 1.3515115 1.3709447 1.4304675 1.4643171 1.5114860 1.6237408 1.6395289 1.6711627 1.7168523 1.7209235 1.8123991 1.8455834 1.8891140 1.9118122 1.9118902 1.9838221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 670 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 670 128 allocate hpanel 0.7 MB dimensions 670 128 allocate spanelus 0.7 MB dimensions 670 128 allocate slen 0.7 MB dimensions 670 128 allocate x2 0.7 MB dimensions 670 128 allocate legendre 8.5 MB dimensions 670 13 128 allocate al,bl (row) 0.2 MB dimensions 670 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 670 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 670 4 allocate phsc 0.0 MB dimensions 670 Time for los (hamilt) : 0.0 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 5012.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6015.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3341.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39317 MATRIX SIZE 670 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249635 -5.7249604 -3.2484300 -3.2484281 -3.2393041 -3.2393000 -3.2138926 -3.2138855 -1.9852523 -1.9852291 -1.9849209 -1.9847939 -1.9824350 -1.9822669 -1.9801040 -1.9800959 -1.9788339 -1.9788333 -1.9787816 -1.9787206 -1.9769364 -1.9768336 -1.9757806 -1.9756712 -1.9745834 -1.9743279 -1.9729039 -1.9727757 -0.2544734 -0.1397401 -0.0346161 -0.0170152 0.2066397 0.3061631 0.3164054 0.3540671 0.3627539 0.3872666 0.4357874 0.4637111 0.4813228 0.4949959 0.5507064 0.5617024 0.5795255 0.6049703 0.6518574 0.6696395 0.7462996 0.7564528 0.7843853 0.8357429 0.9104874 0.9632991 1.0044998 1.1000146 1.2584041 1.3003630 1.3517432 1.3712514 1.4298434 1.4646063 1.5110479 1.6232986 1.6390232 1.6704883 1.7171710 1.7213122 1.8126736 1.8457133 1.8887605 1.9123364 1.9123387 1.9834225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39372 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249631 -5.7249601 -3.2484346 -3.2484327 -3.2393055 -3.2392995 -3.2138922 -3.2138852 -1.9852510 -1.9852471 -1.9849208 -1.9848067 -1.9824358 -1.9822743 -1.9801018 -1.9800922 -1.9788389 -1.9788344 -1.9787827 -1.9787228 -1.9769536 -1.9768339 -1.9757826 -1.9756699 -1.9745827 -1.9743943 -1.9729039 -1.9727758 -0.2540337 -0.1397086 -0.0343365 -0.0168061 0.2063373 0.3055553 0.3162980 0.3544996 0.3623584 0.3875858 0.4358171 0.4636784 0.4812421 0.4947226 0.5507060 0.5616608 0.5796096 0.6049765 0.6519206 0.6696375 0.7463181 0.7565779 0.7845636 0.8352384 0.9101252 0.9628577 1.0042928 1.0993691 1.2585962 1.3007752 1.3519760 1.3715581 1.4292197 1.4648964 1.5106087 1.6228534 1.6385170 1.6698143 1.7174893 1.7217013 1.8129508 1.8458402 1.8884028 1.9127810 1.9128666 1.9830270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39427 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249627 -5.7249597 -3.2484391 -3.2484372 -3.2393049 -3.2392991 -3.2138918 -3.2138848 -1.9852497 -1.9852450 -1.9849207 -1.9848078 -1.9824366 -1.9822754 -1.9800980 -1.9800886 -1.9788397 -1.9788355 -1.9787839 -1.9787244 -1.9769531 -1.9768341 -1.9757807 -1.9756686 -1.9745820 -1.9743946 -1.9729032 -1.9727758 -0.2535938 -0.1396792 -0.0340573 -0.0165974 0.2060388 0.3049480 0.3161906 0.3549324 0.3619633 0.3879053 0.4358479 0.4636450 0.4811596 0.4944496 0.5507058 0.5616197 0.5796944 0.6049888 0.6519928 0.6696357 0.7463394 0.7567048 0.7847445 0.8347349 0.9097635 0.9624157 1.0040879 1.0987251 1.2587901 1.3011875 1.3522099 1.3718681 1.4285969 1.4651872 1.5101686 1.6224089 1.6380107 1.6691407 1.7178117 1.7220908 1.8132307 1.8459640 1.8880467 1.9132324 1.9133960 1.9826358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39482 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249624 -5.7249594 -3.2484436 -3.2484417 -3.2393044 -3.2392986 -3.2138914 -3.2138844 -1.9852484 -1.9852430 -1.9849205 -1.9848088 -1.9824374 -1.9822765 -1.9800942 -1.9800850 -1.9788404 -1.9788365 -1.9787850 -1.9787260 -1.9769526 -1.9768343 -1.9757787 -1.9756673 -1.9745814 -1.9743950 -1.9729026 -1.9727758 -0.2531538 -0.1396517 -0.0337787 -0.0163895 0.2057435 0.3043413 0.3160834 0.3553652 0.3615685 0.3882248 0.4358796 0.4636109 0.4810751 0.4941769 0.5507060 0.5615784 0.5797798 0.6050007 0.6520652 0.6696340 0.7463611 0.7568334 0.7849264 0.8342323 0.9094019 0.9619731 1.0038852 1.0980827 1.2589857 1.3015999 1.3524449 1.3721796 1.4279746 1.4654788 1.5097275 1.6219634 1.6375040 1.6684676 1.7181358 1.7224806 1.8135132 1.8460847 1.8876895 1.9136862 1.9139268 1.9822490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 10115.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39537 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249620 -5.7249591 -3.2484480 -3.2484462 -3.2393039 -3.2392981 -3.2138909 -3.2138840 -1.9852472 -1.9852409 -1.9849203 -1.9848099 -1.9824381 -1.9822777 -1.9800904 -1.9800813 -1.9788411 -1.9788376 -1.9787862 -1.9787276 -1.9769521 -1.9768346 -1.9757768 -1.9756661 -1.9745807 -1.9743953 -1.9729019 -1.9727758 -0.2527136 -0.1396262 -0.0335006 -0.0161823 0.2054512 0.3037351 0.3159764 0.3557980 0.3611743 0.3885441 0.4359122 0.4635760 0.4809887 0.4939047 0.5507064 0.5615372 0.5798659 0.6050123 0.6521378 0.6696325 0.7463832 0.7569638 0.7851092 0.8337308 0.9090404 0.9615298 1.0036847 1.0974417 1.2591830 1.3020124 1.3526809 1.3724928 1.4273529 1.4657711 1.5092855 1.6215169 1.6369970 1.6677950 1.7184616 1.7228708 1.8137983 1.8462022 1.8873310 1.9141426 1.9144591 1.9818665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7586.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3371.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39593 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249617 -5.7249587 -3.2484525 -3.2484507 -3.2393034 -3.2392976 -3.2138905 -3.2138836 -1.9852460 -1.9852389 -1.9849202 -1.9848110 -1.9824389 -1.9822788 -1.9800867 -1.9800777 -1.9788419 -1.9788386 -1.9787873 -1.9787291 -1.9769516 -1.9768348 -1.9757749 -1.9756648 -1.9745800 -1.9743956 -1.9729013 -1.9727758 -0.2522734 -0.1396027 -0.0332230 -0.0159758 0.2051620 0.3031295 0.3158695 0.3562309 0.3607804 0.3888633 0.4359457 0.4635404 0.4809004 0.4936327 0.5507071 0.5614959 0.5799527 0.6050235 0.6522106 0.6696311 0.7464056 0.7570959 0.7852929 0.8332302 0.9086791 0.9610860 1.0034863 1.0968022 1.2593821 1.3024250 1.3529180 1.3728075 1.4267318 1.4660643 1.5088426 1.6210694 1.6364899 1.6671229 1.7187892 1.7232613 1.8140861 1.8463166 1.8869713 1.9146014 1.9149927 1.9814884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 672 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 672 4 allocate phsc 0.0 MB dimensions 672 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6069.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3678.357 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39648 MATRIX SIZE 672 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249613 -5.7249584 -3.2484569 -3.2484551 -3.2393029 -3.2392972 -3.2138901 -3.2138833 -1.9852448 -1.9852369 -1.9849200 -1.9848120 -1.9824397 -1.9822799 -1.9800829 -1.9800741 -1.9788426 -1.9788397 -1.9787885 -1.9787307 -1.9769511 -1.9768351 -1.9757730 -1.9756636 -1.9745793 -1.9743960 -1.9729006 -1.9727759 -0.2518330 -0.1395812 -0.0329460 -0.0157701 0.2048760 0.3025245 0.3157627 0.3566639 0.3603870 0.3891823 0.4359800 0.4635040 0.4808101 0.4933612 0.5507081 0.5614546 0.5800400 0.6050343 0.6522836 0.6696299 0.7464285 0.7572297 0.7854775 0.8327307 0.9083180 0.9606415 1.0032901 1.0961642 1.2595830 1.3028376 1.3531560 1.3731237 1.4261113 1.4663582 1.5083987 1.6206209 1.6359825 1.6664514 1.7191184 1.7236522 1.8143765 1.8464277 1.8866105 1.9150626 1.9155278 1.9811147 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 0.00000 0.39703 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249611 -5.7249580 -3.2484621 -3.2484596 -3.2393025 -3.2392974 -3.2138900 -3.2138835 -1.9852630 -1.9852354 -1.9849411 -1.9848437 -1.9824428 -1.9822824 -1.9800809 -1.9800706 -1.9788507 -1.9788489 -1.9787939 -1.9787593 -1.9769508 -1.9768355 -1.9758055 -1.9756741 -1.9745788 -1.9743966 -1.9729468 -1.9727778 -0.2513925 -0.1395619 -0.0326695 -0.0155652 0.2045931 0.3019201 0.3156539 0.3570966 0.3599938 0.3895003 0.4360152 0.4634663 0.4807178 0.4930900 0.5507094 0.5614080 0.5801263 0.6050441 0.6523568 0.6696287 0.7464469 0.7573590 0.7856623 0.8322315 0.9079545 0.9601962 1.0030961 1.0955261 1.2597854 1.3032503 1.3533942 1.3734407 1.4254914 1.4666529 1.5079534 1.6201713 1.6354722 1.6657794 1.7194491 1.7240394 1.8146687 1.8465354 1.8862446 1.9155253 1.9160591 1.9807453 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 0.00000 0.39758 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249607 -5.7249577 -3.2484665 -3.2484640 -3.2393020 -3.2392970 -3.2138896 -3.2138831 -1.9852620 -1.9852334 -1.9849406 -1.9848447 -1.9824436 -1.9822835 -1.9800772 -1.9800670 -1.9788518 -1.9788496 -1.9787950 -1.9787609 -1.9769503 -1.9768358 -1.9758036 -1.9756729 -1.9745781 -1.9743969 -1.9729462 -1.9727778 -0.2509519 -0.1395445 -0.0323936 -0.0153611 0.2043133 0.3013163 0.3155475 0.3575296 0.3596014 0.3898191 0.4360513 0.4634283 0.4806237 0.4928192 0.5507109 0.5613666 0.5802150 0.6050542 0.6524302 0.6696277 0.7464705 0.7574962 0.7858486 0.8317340 0.9075937 0.9597506 1.0029043 1.0948911 1.2599897 1.3036632 1.3536342 1.3737599 1.4248721 1.4669484 1.5075079 1.6197210 1.6349646 1.6651090 1.7197816 1.7244310 1.8149643 1.8466399 1.8858815 1.9159913 1.9165969 1.9803806 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 0.00000 0.39813 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249604 -5.7249574 -3.2484708 -3.2484684 -3.2393015 -3.2392965 -3.2138892 -3.2138827 -1.9852611 -1.9852314 -1.9849402 -1.9848457 -1.9824443 -1.9822846 -1.9800735 -1.9800635 -1.9788528 -1.9788503 -1.9787961 -1.9787625 -1.9769498 -1.9768360 -1.9758018 -1.9756717 -1.9745774 -1.9743972 -1.9729457 -1.9727778 -0.2505111 -0.1395290 -0.0321182 -0.0151577 0.2040367 0.3007131 0.3154414 0.3579626 0.3592095 0.3901377 0.4360882 0.4633896 0.4805277 0.4925489 0.5507127 0.5613251 0.5803042 0.6050639 0.6525038 0.6696268 0.7464946 0.7576351 0.7860358 0.8312376 0.9072333 0.9593045 1.0027147 1.0942577 1.2601957 1.3040761 1.3538751 1.3740806 1.4242534 1.4672447 1.5070614 1.6192698 1.6344568 1.6644392 1.7201158 1.7248229 1.8152624 1.8467411 1.8855173 1.9164598 1.9171360 1.9800206 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 0.00000 0.39868 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249600 -5.7249570 -3.2484752 -3.2484727 -3.2393010 -3.2392960 -3.2138887 -3.2138823 -1.9852602 -1.9852295 -1.9849397 -1.9848467 -1.9824451 -1.9822857 -1.9800698 -1.9800600 -1.9788538 -1.9788510 -1.9787972 -1.9787641 -1.9769493 -1.9768362 -1.9758000 -1.9756705 -1.9745767 -1.9743976 -1.9729452 -1.9727779 -0.2500703 -0.1395157 -0.0318433 -0.0149552 0.2037633 0.3001105 0.3153354 0.3583956 0.3588182 0.3904562 0.4361259 0.4633502 0.4804298 0.4922789 0.5507148 0.5612837 0.5803941 0.6050733 0.6525776 0.6696261 0.7465191 0.7577757 0.7862238 0.8307421 0.9068730 0.9588578 1.0025272 1.0936258 1.2604034 1.3044892 1.3541169 1.3744027 1.4236353 1.4675417 1.5066142 1.6188178 1.6339490 1.6637700 1.7204515 1.7252151 1.8155631 1.8468388 1.8851520 1.9169306 1.9176765 1.9796652 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.39923 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249597 -5.7249567 -3.2484795 -3.2484771 -3.2393005 -3.2392956 -3.2138883 -3.2138820 -1.9852593 -1.9852276 -1.9849393 -1.9848477 -1.9824458 -1.9822868 -1.9800662 -1.9800565 -1.9788548 -1.9788517 -1.9787984 -1.9787656 -1.9769488 -1.9768365 -1.9757982 -1.9756693 -1.9745761 -1.9743979 -1.9729446 -1.9727779 -0.2496294 -0.1395043 -0.0315690 -0.0147534 0.2034931 0.2995085 0.3152296 0.3584275 0.3588287 0.3907745 0.4361644 0.4633099 0.4803300 0.4920094 0.5507171 0.5612422 0.5804846 0.6050824 0.6526516 0.6696254 0.7465441 0.7579180 0.7864127 0.8302478 0.9065131 0.9584106 1.0023420 1.0929955 1.2606129 1.3049023 1.3543596 1.3747262 1.4230179 1.4678395 1.5061662 1.6183649 1.6334412 1.6631014 1.7207887 1.7256077 1.8158663 1.8469331 1.8847856 1.9174037 1.9182183 1.9793144 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)) : 0.130 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 0.00000 0.39978 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249593 -5.7249564 -3.2484838 -3.2484814 -3.2393001 -3.2392951 -3.2138879 -3.2138816 -1.9852584 -1.9852257 -1.9849388 -1.9848487 -1.9824465 -1.9822879 -1.9800626 -1.9800530 -1.9788558 -1.9788524 -1.9787995 -1.9787672 -1.9769483 -1.9768367 -1.9757964 -1.9756681 -1.9745754 -1.9743983 -1.9729441 -1.9727779 -0.2491884 -0.1394951 -0.0312953 -0.0145525 0.2032260 0.2989072 0.3151240 0.3580373 0.3592617 0.3910927 0.4362038 0.4632689 0.4802282 0.4917403 0.5507197 0.5612007 0.5805756 0.6050910 0.6527258 0.6696248 0.7465694 0.7580619 0.7866023 0.8297545 0.9061535 0.9579628 1.0021590 1.0923666 1.2608240 1.3053155 1.3546031 1.3750511 1.4224010 1.4681381 1.5057173 1.6179112 1.6329334 1.6624336 1.7211275 1.7260006 1.8161721 1.8470240 1.8844181 1.9178792 1.9187614 1.9789684 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40033 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249590 -5.7249560 -3.2484881 -3.2484857 -3.2392996 -3.2392947 -3.2138875 -3.2138812 -1.9852575 -1.9852238 -1.9849383 -1.9848497 -1.9824472 -1.9822889 -1.9800589 -1.9800496 -1.9788568 -1.9788530 -1.9788005 -1.9787687 -1.9769478 -1.9768369 -1.9757946 -1.9756670 -1.9745747 -1.9743986 -1.9729436 -1.9727779 -0.2487472 -0.1394879 -0.0310221 -0.0143523 0.2029621 0.2983066 0.3150187 0.3576478 0.3596948 0.3914107 0.4362439 0.4632271 0.4801246 0.4914716 0.5507226 0.5611591 0.5806673 0.6050993 0.6528002 0.6696244 0.7465952 0.7582075 0.7867927 0.8292622 0.9057941 0.9575146 1.0019782 1.0917394 1.2610368 1.3057288 1.3548474 1.3753774 1.4217848 1.4684374 1.5052678 1.6174568 1.6324256 1.6617664 1.7214678 1.7263939 1.8164804 1.8471113 1.8840496 1.9183569 1.9193058 1.9786271 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40088 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249586 -5.7249557 -3.2484924 -3.2484900 -3.2392991 -3.2392942 -3.2138871 -3.2138808 -1.9852567 -1.9852219 -1.9849378 -1.9848506 -1.9824479 -1.9822900 -1.9800554 -1.9800461 -1.9788578 -1.9788537 -1.9788016 -1.9787702 -1.9769474 -1.9768372 -1.9757928 -1.9756658 -1.9745740 -1.9743989 -1.9729431 -1.9727780 -0.2483060 -0.1394827 -0.0307496 -0.0141530 0.2027015 0.2977066 0.3149136 0.3572589 0.3601279 0.3917286 0.4362849 0.4631845 0.4800190 0.4912034 0.5507257 0.5611175 0.5807596 0.6051072 0.6528748 0.6696240 0.7466215 0.7583547 0.7869838 0.8287711 0.9054352 0.9570659 1.0017996 1.0911136 1.2612514 1.3061422 1.3550926 1.3757051 1.4211692 1.4687376 1.5048174 1.6170016 1.6319179 1.6610999 1.7218096 1.7267874 1.8167912 1.8471951 1.8836800 1.9188369 1.9198515 1.9782906 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40143 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249583 -5.7249554 -3.2484967 -3.2484942 -3.2392986 -3.2392938 -3.2138867 -3.2138805 -1.9852559 -1.9852201 -1.9849372 -1.9848515 -1.9824487 -1.9822911 -1.9800518 -1.9800427 -1.9788588 -1.9788544 -1.9788027 -1.9787718 -1.9769469 -1.9768374 -1.9757910 -1.9756646 -1.9745733 -1.9743993 -1.9729425 -1.9727780 -0.2478648 -0.1394796 -0.0304776 -0.0139545 0.2024440 0.2971073 0.3148087 0.3568706 0.3605609 0.3920462 0.4363266 0.4631411 0.4799116 0.4909356 0.5507290 0.5610759 0.5808524 0.6051148 0.6529495 0.6696237 0.7466482 0.7585036 0.7871757 0.8282810 0.9050766 0.9566167 1.0016232 1.0904895 1.2614676 1.3065558 1.3553385 1.3760341 1.4205543 1.4690385 1.5043664 1.6165457 1.6314103 1.6604342 1.7221529 1.7271813 1.8171045 1.8472753 1.8833095 1.9193192 1.9203985 1.9779590 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)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40198 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249579 -5.7249551 -3.2485009 -3.2484985 -3.2392982 -3.2392933 -3.2138863 -3.2138801 -1.9852551 -1.9852183 -1.9849367 -1.9848524 -1.9824494 -1.9822921 -1.9800482 -1.9800393 -1.9788597 -1.9788550 -1.9788038 -1.9787733 -1.9769464 -1.9768377 -1.9757892 -1.9756634 -1.9745726 -1.9743996 -1.9729420 -1.9727780 -0.2474234 -0.1394787 -0.0302062 -0.0137569 0.2021898 0.2965087 0.3147041 0.3564830 0.3609940 0.3923637 0.4363691 0.4630969 0.4798022 0.4906682 0.5507327 0.5610343 0.5809458 0.6051219 0.6530244 0.6696235 0.7466753 0.7586541 0.7873682 0.8277920 0.9047184 0.9561671 1.0014490 1.0898668 1.2616855 1.3069694 1.3555852 1.3763644 1.4199399 1.4693402 1.5039147 1.6160890 1.6309029 1.6597692 1.7224975 1.7275756 1.8174202 1.8473519 1.8829379 1.9198037 1.9209468 1.9776322 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)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40253 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249577 -5.7249547 -3.2485063 -3.2485027 -3.2392979 -3.2392930 -3.2138859 -3.2138813 -1.9852574 -1.9852179 -1.9849638 -1.9848778 -1.9824523 -1.9822933 -1.9800457 -1.9800365 -1.9788772 -1.9788605 -1.9788105 -1.9787753 -1.9769664 -1.9768416 -1.9757920 -1.9756624 -1.9745733 -1.9744000 -1.9729428 -1.9728264 -0.2469820 -0.1394799 -0.0299357 -0.0135602 0.2019389 0.2959104 0.3145993 0.3560936 0.3614256 0.3926799 0.4364094 0.4630517 0.4796907 0.4904009 0.5507364 0.5609873 0.5810357 0.6051287 0.6530989 0.6696226 0.7466971 0.7588039 0.7875582 0.8273036 0.9043598 0.9557169 1.0012770 1.0892444 1.2619030 1.3073803 1.3558318 1.3766955 1.4193263 1.4696425 1.5034622 1.6156315 1.6303956 1.6591049 1.7228436 1.7279694 1.8177361 1.8474239 1.8825569 1.9202884 1.9214960 1.9773094 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 0.00000 0.40308 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249574 -5.7249544 -3.2485105 -3.2485069 -3.2392974 -3.2392926 -3.2138855 -3.2138809 -1.9852567 -1.9852162 -1.9849631 -1.9848786 -1.9824530 -1.9822943 -1.9800422 -1.9800332 -1.9788782 -1.9788612 -1.9788115 -1.9787768 -1.9769659 -1.9768418 -1.9757903 -1.9756612 -1.9745726 -1.9744003 -1.9729423 -1.9728266 -0.2465405 -0.1394831 -0.0296656 -0.0133642 0.2016911 0.2953132 0.3144952 0.3557074 0.3618586 0.3929970 0.4364534 0.4630059 0.4795775 0.4901345 0.5507405 0.5609456 0.5811302 0.6051351 0.6531741 0.6696226 0.7467251 0.7589576 0.7877521 0.8268169 0.9040024 0.9552664 1.0011074 1.0886249 1.2621242 1.3077941 1.3560799 1.3770283 1.4187132 1.4699458 1.5030091 1.6151735 1.6298886 1.6584415 1.7231911 1.7283643 1.8180567 1.8474931 1.8821833 1.9207773 1.9220468 1.9769925 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 0.00000 0.40363 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249570 -5.7249541 -3.2485147 -3.2485111 -3.2392970 -3.2392921 -3.2138851 -3.2138806 -1.9852561 -1.9852145 -1.9849625 -1.9848794 -1.9824537 -1.9822954 -1.9800387 -1.9800298 -1.9788791 -1.9788618 -1.9788126 -1.9787783 -1.9769655 -1.9768421 -1.9757885 -1.9756601 -1.9745719 -1.9744007 -1.9729418 -1.9728267 -0.2460989 -0.1394884 -0.0293960 -0.0131691 0.2014467 0.2947167 0.3143914 0.3553220 0.3622917 0.3933140 0.4364982 0.4629593 0.4794624 0.4898686 0.5507448 0.5609038 0.5812253 0.6051411 0.6532496 0.6696225 0.7467536 0.7591129 0.7879467 0.8263313 0.9036455 0.9548154 1.0009399 1.0880070 1.2623471 1.3082081 1.3563287 1.3773624 1.4181008 1.4702497 1.5025554 1.6147148 1.6293818 1.6577789 1.7235400 1.7287595 1.8183799 1.8475585 1.8818088 1.9212683 1.9225988 1.9766806 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)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40419 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249567 -5.7249538 -3.2485188 -3.2485152 -3.2392965 -3.2392917 -3.2138847 -3.2138802 -1.9852554 -1.9852128 -1.9849618 -1.9848802 -1.9824543 -1.9822964 -1.9800352 -1.9800265 -1.9788801 -1.9788625 -1.9788137 -1.9787798 -1.9769650 -1.9768423 -1.9757868 -1.9756589 -1.9745712 -1.9744010 -1.9729412 -1.9728268 -0.2456573 -0.1394958 -0.0291271 -0.0129749 0.2012054 0.2941209 0.3142879 0.3549372 0.3627247 0.3936307 0.4365437 0.4629119 0.4793455 0.4896031 0.5507494 0.5608621 0.5813209 0.6051468 0.6533252 0.6696225 0.7467826 0.7592698 0.7881420 0.8258468 0.9032891 0.9543640 1.0007747 1.0873907 1.2625717 1.3086221 1.3565781 1.3776977 1.4174890 1.4705545 1.5021011 1.6142556 1.6288753 1.6571172 1.7238903 1.7291550 1.8187054 1.8476202 1.8814333 1.9217615 1.9231521 1.9763738 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 0.00000 0.40474 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249564 -5.7249535 -3.2485229 -3.2485193 -3.2392961 -3.2392913 -3.2138843 -3.2138799 -1.9852548 -1.9852112 -1.9849611 -1.9848809 -1.9824550 -1.9822974 -1.9800318 -1.9800232 -1.9788810 -1.9788631 -1.9788147 -1.9787813 -1.9769646 -1.9768426 -1.9757851 -1.9756578 -1.9745705 -1.9744014 -1.9729407 -1.9728270 -0.2452156 -0.1395054 -0.0288589 -0.0127815 0.2009675 0.2935258 0.3141847 0.3545533 0.3631576 0.3939472 0.4365900 0.4628636 0.4792266 0.4893382 0.5507543 0.5608203 0.5814170 0.6051520 0.6534010 0.6696226 0.7468120 0.7594283 0.7883378 0.8253634 0.9029331 0.9539123 1.0006118 1.0867760 1.2627979 1.3090363 1.3568281 1.3780341 1.4168779 1.4708600 1.5016462 1.6137957 1.6283691 1.6564563 1.7242419 1.7295508 1.8190334 1.8476781 1.8810570 1.9222568 1.9237066 1.9760720 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)) : 0.060 5240.533 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 0.00000 0.40529 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249560 -5.7249532 -3.2485270 -3.2485235 -3.2392956 -3.2392908 -3.2138839 -3.2138795 -1.9852542 -1.9852096 -1.9849604 -1.9848817 -1.9824557 -1.9822984 -1.9800284 -1.9800199 -1.9788820 -1.9788638 -1.9788158 -1.9787827 -1.9769641 -1.9768428 -1.9757833 -1.9756567 -1.9745698 -1.9744017 -1.9729402 -1.9728271 -0.2447739 -0.1395170 -0.0285912 -0.0125890 0.2007328 0.2929315 0.3140818 0.3541701 0.3635906 0.3942635 0.4366370 0.4628146 0.4791059 0.4890737 0.5507593 0.5607785 0.5815137 0.6051569 0.6534770 0.6696227 0.7468419 0.7595883 0.7885342 0.8248813 0.9025777 0.9534601 1.0004511 1.0861628 1.2630258 1.3094505 1.3570787 1.3783718 1.4162674 1.4711663 1.5011907 1.6133353 1.6278633 1.6557962 1.7245948 1.7299469 1.8193638 1.8477322 1.8806796 1.9227543 1.9242623 1.9757754 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 0.00000 0.40584 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249557 -5.7249528 -3.2485311 -3.2485276 -3.2392951 -3.2392904 -3.2138835 -3.2138792 -1.9852536 -1.9852081 -1.9849597 -1.9848824 -1.9824564 -1.9822995 -1.9800249 -1.9800166 -1.9788829 -1.9788644 -1.9788168 -1.9787842 -1.9769636 -1.9768431 -1.9757816 -1.9756555 -1.9745692 -1.9744021 -1.9729396 -1.9728272 -0.2443321 -0.1395308 -0.0283242 -0.0123974 0.2005015 0.2923380 0.3139792 0.3537877 0.3640235 0.3945796 0.4366847 0.4627647 0.4789833 0.4888097 0.5507646 0.5607367 0.5816109 0.6051614 0.6535531 0.6696228 0.7468722 0.7597499 0.7887312 0.8244002 0.9022228 0.9530076 1.0002926 1.0855513 1.2632554 1.3098649 1.3573299 1.3787106 1.4156576 1.4714734 1.5007346 1.6128743 1.6273578 1.6551371 1.7249490 1.7303433 1.8196966 1.8477824 1.8803014 1.9232538 1.9248192 1.9754839 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 0.00000 0.40639 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249554 -5.7249525 -3.2485352 -3.2485316 -3.2392947 -3.2392900 -3.2138831 -3.2138788 -1.9852530 -1.9852065 -1.9849589 -1.9848830 -1.9824570 -1.9823005 -1.9800216 -1.9800133 -1.9788838 -1.9788650 -1.9788179 -1.9787857 -1.9769632 -1.9768433 -1.9757799 -1.9756544 -1.9745685 -1.9744024 -1.9729391 -1.9728273 -0.2438902 -0.1395467 -0.0280579 -0.0122067 0.2002734 0.2917452 0.3138769 0.3534061 0.3644564 0.3948955 0.4367331 0.4627140 0.4788588 0.4885463 0.5507701 0.5606949 0.5817086 0.6051655 0.6536294 0.6696230 0.7469031 0.7599131 0.7889288 0.8239204 0.9018686 0.9525547 1.0001364 1.0849413 1.2634866 1.3102794 1.3575816 1.3790505 1.4150485 1.4717812 1.5002781 1.6124128 1.6268528 1.6544789 1.7253045 1.7307400 1.8200317 1.8478286 1.8799223 1.9237553 1.9253773 1.9751976 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 0.00000 0.40694 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249551 -5.7249522 -3.2485392 -3.2485357 -3.2392942 -3.2392896 -3.2138827 -3.2138785 -1.9852525 -1.9852050 -1.9849582 -1.9848837 -1.9824577 -1.9823015 -1.9800182 -1.9800101 -1.9788847 -1.9788656 -1.9788189 -1.9787871 -1.9769627 -1.9768436 -1.9757782 -1.9756533 -1.9745678 -1.9744028 -1.9729386 -1.9728275 -0.2434483 -0.1395648 -0.0277922 -0.0120169 0.2000486 0.2911532 0.3137749 0.3530254 0.3648892 0.3952111 0.4367822 0.4626625 0.4787324 0.4882833 0.5507759 0.5606531 0.5818068 0.6051693 0.6537059 0.6696232 0.7469344 0.7600778 0.7891268 0.8234417 0.9015149 0.9521014 0.9999825 1.0843330 1.2637194 1.3106939 1.3578339 1.3793915 1.4144400 1.4720898 1.4998210 1.6119507 1.6263482 1.6538217 1.7256613 1.7311371 1.8203693 1.8478710 1.8795424 1.9242590 1.9259366 1.9749166 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 0.00000 0.40749 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249547 -5.7249519 -3.2485433 -3.2485397 -3.2392938 -3.2392891 -3.2138823 -3.2138781 -1.9852520 -1.9852035 -1.9849575 -1.9848843 -1.9824583 -1.9823025 -1.9800148 -1.9800069 -1.9788856 -1.9788662 -1.9788199 -1.9787886 -1.9769622 -1.9768438 -1.9757765 -1.9756522 -1.9745671 -1.9744031 -1.9729381 -1.9728276 -0.2430064 -0.1395850 -0.0275272 -0.0118279 0.1998271 0.2905620 0.3136733 0.3526454 0.3653220 0.3955266 0.4368321 0.4626101 0.4786042 0.4880209 0.5507819 0.5606112 0.5819055 0.6051726 0.6537825 0.6696234 0.7469662 0.7602440 0.7893254 0.8229642 0.9011618 0.9516479 0.9998309 1.0837262 1.2639538 1.3111086 1.3580866 1.3797335 1.4138322 1.4723992 1.4993634 1.6114881 1.6258441 1.6531654 1.7260193 1.7315344 1.8207092 1.8479093 1.8791616 1.9247646 1.9264970 1.9746408 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 0.00000 0.40804 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249544 -5.7249516 -3.2485473 -3.2485437 -3.2392933 -3.2392887 -3.2138819 -3.2138778 -1.9852514 -1.9852020 -1.9849567 -1.9848850 -1.9824590 -1.9823035 -1.9800115 -1.9800037 -1.9788865 -1.9788668 -1.9788209 -1.9787900 -1.9769618 -1.9768441 -1.9757748 -1.9756511 -1.9745664 -1.9744035 -1.9729375 -1.9728277 -0.2425645 -0.1396074 -0.0272629 -0.0116399 0.1996090 0.2899716 0.3135721 0.3522664 0.3657547 0.3958418 0.4368826 0.4625569 0.4784741 0.4877590 0.5507881 0.5605693 0.5820046 0.6051756 0.6538593 0.6696236 0.7469985 0.7604117 0.7895245 0.8224879 0.9008094 0.9511940 0.9996815 1.0831211 1.2641899 1.3115234 1.3583397 1.3800767 1.4132250 1.4727093 1.4989053 1.6110251 1.6253405 1.6525101 1.7263785 1.7319320 1.8210514 1.8479437 1.8787799 1.9252723 1.9270586 1.9743703 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40859 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249541 -5.7249513 -3.2485512 -3.2485477 -3.2392929 -3.2392883 -3.2138815 -3.2138775 -1.9852509 -1.9852006 -1.9849559 -1.9848855 -1.9824596 -1.9823045 -1.9800082 -1.9800005 -1.9788874 -1.9788674 -1.9788220 -1.9787915 -1.9769613 -1.9768444 -1.9757731 -1.9756500 -1.9745658 -1.9744038 -1.9729370 -1.9728279 -0.2421225 -0.1396319 -0.0269993 -0.0114529 0.1993942 0.2893820 0.3134712 0.3518882 0.3661874 0.3961567 0.4369338 0.4625028 0.4783421 0.4874976 0.5507945 0.5605275 0.5821043 0.6051781 0.6539362 0.6696238 0.7470314 0.7605810 0.7897240 0.8220129 0.9004577 0.9507398 0.9995345 1.0825176 1.2644276 1.3119383 1.3585933 1.3804208 1.4126185 1.4730202 1.4984468 1.6105615 1.6248374 1.6518559 1.7267390 1.7323299 1.8213959 1.8479740 1.8783974 1.9257819 1.9276213 1.9741052 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 0.00000 0.40914 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249538 -5.7249510 -3.2485552 -3.2485517 -3.2392924 -3.2392879 -3.2138812 -3.2138771 -1.9852504 -1.9851992 -1.9849551 -1.9848861 -1.9824603 -1.9823054 -1.9800049 -1.9799973 -1.9788883 -1.9788680 -1.9788230 -1.9787929 -1.9769608 -1.9768446 -1.9757714 -1.9756489 -1.9745651 -1.9744042 -1.9729365 -1.9728280 -0.2416805 -0.1396586 -0.0267363 -0.0112667 0.1991827 0.2887932 0.3133707 0.3515110 0.3666200 0.3964714 0.4369857 0.4624479 0.4782083 0.4872367 0.5508011 0.5604856 0.5822044 0.6051803 0.6540133 0.6696241 0.7470647 0.7607517 0.7899239 0.8215390 0.9001066 0.9502853 0.9993897 1.0819158 1.2646670 1.3123533 1.3588473 1.3807660 1.4120127 1.4733318 1.4979879 1.6100975 1.6243350 1.6512026 1.7271006 1.7327281 1.8217428 1.8480003 1.8780140 1.9262935 1.9281852 1.9738455 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)) : 0.060 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 0.00000 0.40969 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249535 -5.7249507 -3.2485591 -3.2485556 -3.2392920 -3.2392875 -3.2138808 -3.2138768 -1.9852499 -1.9851978 -1.9849544 -1.9848867 -1.9824609 -1.9823064 -1.9800016 -1.9799942 -1.9788891 -1.9788686 -1.9788240 -1.9787943 -1.9769604 -1.9768449 -1.9757697 -1.9756479 -1.9745644 -1.9744045 -1.9729360 -1.9728282 -0.2412385 -0.1396874 -0.0264741 -0.0110815 0.1989746 0.2882052 0.3132706 0.3511346 0.3670526 0.3967859 0.4370383 0.4623921 0.4780726 0.4869764 0.5508080 0.5604437 0.5823050 0.6051820 0.6540906 0.6696243 0.7470985 0.7609240 0.7901242 0.8210663 0.8997563 0.9498305 0.9992472 1.0813156 1.2649079 1.3127685 1.3591017 1.3811122 1.4114076 1.4736442 1.4975285 1.6096331 1.6238331 1.6505504 1.7274635 1.7331265 1.8220920 1.8480224 1.8776299 1.9268071 1.9287503 1.9735911 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 0.00000 0.41024 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249532 -5.7249504 -3.2485630 -3.2485595 -3.2392916 -3.2392871 -3.2138804 -3.2138764 -1.9852495 -1.9851965 -1.9849536 -1.9848872 -1.9824615 -1.9823074 -1.9799983 -1.9799911 -1.9788900 -1.9788692 -1.9788250 -1.9787958 -1.9769599 -1.9768451 -1.9757681 -1.9756468 -1.9745637 -1.9744049 -1.9729355 -1.9728283 -0.2407965 -0.1397185 -0.0262125 -0.0108972 0.1987698 0.2876181 0.3131708 0.3507592 0.3674851 0.3971001 0.4370916 0.4623355 0.4779351 0.4867167 0.5508151 0.5604017 0.5824061 0.6051834 0.6541679 0.6696245 0.7471329 0.7610977 0.7903249 0.8205949 0.8994068 0.9493754 0.9991070 1.0807170 1.2651504 1.3131837 1.3593564 1.3814593 1.4108032 1.4739574 1.4970688 1.6091683 1.6233320 1.6498993 1.7278275 1.7335253 1.8224435 1.8480405 1.8772450 1.9273226 1.9293164 1.9733422 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 0.00000 0.41079 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249528 -5.7249501 -3.2485669 -3.2485634 -3.2392911 -3.2392866 -3.2138800 -3.2138761 -1.9852490 -1.9851951 -1.9849528 -1.9848877 -1.9824622 -1.9823084 -1.9799951 -1.9799880 -1.9788909 -1.9788698 -1.9788260 -1.9787972 -1.9769595 -1.9768454 -1.9757664 -1.9756457 -1.9745630 -1.9744052 -1.9729349 -1.9728284 -0.2403545 -0.1397517 -0.0259517 -0.0107139 0.1985683 0.2870318 0.3130715 0.3503847 0.3679176 0.3974141 0.4371455 0.4622781 0.4777958 0.4864575 0.5508224 0.5603598 0.5825075 0.6051843 0.6542455 0.6696247 0.7471678 0.7612729 0.7905260 0.8201247 0.8990580 0.9489201 0.9989691 1.0801200 1.2653946 1.3135990 1.3596114 1.3818073 1.4101994 1.4742713 1.4966087 1.6087030 1.6228314 1.6492492 1.7281926 1.7339243 1.8227973 1.8480544 1.8768593 1.9278400 1.9298837 1.9730988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (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: 106.833259105682 Maximum CPU time: 102.610000000000